id sid tid token lemma pos eurjchem-119 1 1 microsoft microsoft PROPN eurjchem-119 1 2 word word NOUN eurjchem-119 1 3 european_journal_of_chemistry_1_2_2010_142_161_119 european_journal_of_chemistry_1_2_2010_142_161_119 PROPN eurjchem-119 1 4 european european ADJ eurjchem-119 1 5     SPACE eurjchem-119 1 6 journal journal NOUN eurjchem-119 1 7     SPACE eurjchem-119 1 8 of of ADP eurjchem-119 1 9     SPACE eurjchem-119 1 10 chemistry chemistry NOUN eurjchem-119 1 11     SPACE eurjchem-119 1 12 1 1 NUM eurjchem-119 1 13     SPACE eurjchem-119 1 14 ( ( PUNCT eurjchem-119 1 15 2 2 NUM eurjchem-119 1 16 ) ) PUNCT eurjchem-119 1 17     SPACE eurjchem-119 1 18 ( ( PUNCT eurjchem-119 1 19 2010 2010 NUM eurjchem-119 1 20 ) ) PUNCT eurjchem-119 1 21     SPACE eurjchem-119 1 22 142‐161 142‐161 NUM eurjchem-119 1 23         SPACE eurjchem-119 1 24 european european ADJ eurjchem-119 1 25     SPACE eurjchem-119 1 26 journal journal NOUN eurjchem-119 1 27     SPACE eurjchem-119 1 28 of of ADP eurjchem-119 1 29     SPACE eurjchem-119 1 30 chemistry chemistry NOUN eurjchem-119 1 31     SPACE eurjchem-119 1 32 issn issn VERB eurjchem-119 1 33     SPACE eurjchem-119 1 34 2153‐2249 2153‐2249 NUM eurjchem-119 1 35     SPACE eurjchem-119 1 36 ( ( PUNCT eurjchem-119 1 37 print print NOUN eurjchem-119 1 38 ) ) PUNCT eurjchem-119 1 39     SPACE eurjchem-119 1 40 / / SYM eurjchem-119 1 41     SPACE eurjchem-119 1 42 issn issn VERB eurjchem-119 1 43     SPACE eurjchem-119 1 44 2153‐2257 2153‐2257 NUM eurjchem-119 1 45     SPACE eurjchem-119 1 46 ( ( PUNCT eurjchem-119 1 47 online online ADJ eurjchem-119 1 48 ) ) PUNCT eurjchem-119 1 49     SPACE eurjchem-119 1 50   NOUN eurjchem-119 1 51     SPACE eurjchem-119 1 52 2010 2010 NUM eurjchem-119 1 53     SPACE eurjchem-119 1 54 eurjchem eurjchem NOUN eurjchem-119 1 55     SPACE eurjchem-119 1 56 doi:10.5155 doi:10.5155 NOUN eurjchem-119 1 57 / / SYM eurjchem-119 1 58 eurjchem.1.2.142‐161.119 eurjchem.1.2.142‐161.119 NOUN eurjchem-119 1 59                 SPACE eurjchem-119 1 60 european european ADJ eurjchem-119 1 61     SPACE eurjchem-119 1 62 journal journal NOUN eurjchem-119 1 63     SPACE eurjchem-119 1 64 of of ADP eurjchem-119 1 65     SPACE eurjchem-119 1 66 chemistry chemistry NOUN eurjchem-119 1 67     SPACE eurjchem-119 1 68 journal journal NOUN eurjchem-119 1 69     SPACE eurjchem-119 1 70 homepage homepage NOUN eurjchem-119 1 71 : : PUNCT eurjchem-119 1 72     SPACE eurjchem-119 1 73 www.eurjchem.com www.eurjchem.com NOUN eurjchem-119 1 74                     SPACE eurjchem-119 1 75 theory theory NOUN eurjchem-119 1 76     SPACE eurjchem-119 1 77 and and CCONJ eurjchem-119 1 78     SPACE eurjchem-119 1 79 computations computation NOUN eurjchem-119 1 80     SPACE eurjchem-119 1 81 of of ADP eurjchem-119 1 82     SPACE eurjchem-119 1 83 two‐photon two‐photon NOUN eurjchem-119 1 84     SPACE eurjchem-119 1 85 absorbing absorbing ADJ eurjchem-119 1 86     SPACE eurjchem-119 1 87 photochromic photochromic ADJ eurjchem-119 1 88     SPACE eurjchem-119 1 89 chromophores chromophore NOUN eurjchem-119 1 90     SPACE eurjchem-119 1 91 artëm artëm PROPN eurjchem-119 1 92     SPACE eurjchem-119 1 93 e. e. PROPN eurjchem-119 1 94     SPACE eurjchem-119 1 95 masunova masunova PROPN eurjchem-119 1 96 , , PUNCT eurjchem-119 1 97 b b X eurjchem-119 1 98 , , PUNCT eurjchem-119 1 99 c c X eurjchem-119 1 100 , , PUNCT eurjchem-119 1 101 d d NOUN eurjchem-119 1 102 , , PUNCT eurjchem-119 1 103 * * NOUN eurjchem-119 1 104     SPACE eurjchem-119 1 105 and and CCONJ eurjchem-119 1 106     SPACE eurjchem-119 1 107 ivan ivan PROPN eurjchem-119 1 108     SPACE eurjchem-119 1 109 a. a. PROPN eurjchem-119 1 110     SPACE eurjchem-119 1 111 mikhailova mikhailova PROPN eurjchem-119 1 112     SPACE eurjchem-119 1 113 a a DET eurjchem-119 1 114     SPACE eurjchem-119 1 115 nanoscience nanoscience NOUN eurjchem-119 1 116     SPACE eurjchem-119 1 117 technology technology NOUN eurjchem-119 1 118     SPACE eurjchem-119 1 119 center center NOUN eurjchem-119 1 120 , , PUNCT eurjchem-119 1 121     SPACE eurjchem-119 1 122 university university NOUN eurjchem-119 1 123     SPACE eurjchem-119 1 124 of of ADP eurjchem-119 1 125     SPACE eurjchem-119 1 126 central central PROPN eurjchem-119 1 127     SPACE eurjchem-119 1 128 florida florida PROPN eurjchem-119 1 129 , , PUNCT eurjchem-119 1 130     SPACE eurjchem-119 1 131 orlando orlando PROPN eurjchem-119 1 132 , , PUNCT eurjchem-119 1 133     SPACE eurjchem-119 1 134 fl fl NOUN eurjchem-119 1 135     SPACE eurjchem-119 1 136 32826 32826 NUM eurjchem-119 1 137 , , PUNCT eurjchem-119 1 138     SPACE eurjchem-119 1 139 usa usa PROPN eurjchem-119 1 140     SPACE eurjchem-119 1 141 b b PROPN eurjchem-119 1 142     SPACE eurjchem-119 1 143 department department NOUN eurjchem-119 1 144     SPACE eurjchem-119 1 145 of of ADP eurjchem-119 1 146     SPACE eurjchem-119 1 147 chemistry chemistry NOUN eurjchem-119 1 148 , , PUNCT eurjchem-119 1 149     SPACE eurjchem-119 1 150 university university NOUN eurjchem-119 1 151     SPACE eurjchem-119 1 152 of of ADP eurjchem-119 1 153     SPACE eurjchem-119 1 154 central central PROPN eurjchem-119 1 155     SPACE eurjchem-119 1 156 florida florida PROPN eurjchem-119 1 157 , , PUNCT eurjchem-119 1 158     SPACE eurjchem-119 1 159 orlando orlando PROPN eurjchem-119 1 160 , , PUNCT eurjchem-119 1 161     SPACE eurjchem-119 1 162 fl fl PROPN eurjchem-119 1 163     SPACE eurjchem-119 1 164 32816 32816 NUM eurjchem-119 1 165 , , PUNCT eurjchem-119 1 166     SPACE eurjchem-119 1 167 usa usa PROPN eurjchem-119 1 168     SPACE eurjchem-119 1 169 c c PROPN eurjchem-119 1 170     SPACE eurjchem-119 1 171 department department NOUN eurjchem-119 1 172     SPACE eurjchem-119 1 173 of of ADP eurjchem-119 1 174     SPACE eurjchem-119 1 175 physics physic NOUN eurjchem-119 1 176 , , PUNCT eurjchem-119 1 177     SPACE eurjchem-119 1 178 university university NOUN eurjchem-119 1 179     SPACE eurjchem-119 1 180 of of ADP eurjchem-119 1 181     SPACE eurjchem-119 1 182 central central PROPN eurjchem-119 1 183     SPACE eurjchem-119 1 184 florida florida PROPN eurjchem-119 1 185 , , PUNCT eurjchem-119 1 186     SPACE eurjchem-119 1 187 orlando orlando PROPN eurjchem-119 1 188 , , PUNCT eurjchem-119 1 189     SPACE eurjchem-119 1 190 fl fl PROPN eurjchem-119 1 191     SPACE eurjchem-119 1 192 32816 32816 NUM eurjchem-119 1 193 , , PUNCT eurjchem-119 1 194     SPACE eurjchem-119 1 195 usa usa PROPN eurjchem-119 1 196     SPACE eurjchem-119 1 197 d d PROPN eurjchem-119 1 198     SPACE eurjchem-119 1 199 florida florida PROPN eurjchem-119 1 200     SPACE eurjchem-119 1 201 solar solar ADJ eurjchem-119 1 202     SPACE eurjchem-119 1 203 energy energy NOUN eurjchem-119 1 204     SPACE eurjchem-119 1 205 center center NOUN eurjchem-119 1 206 , , PUNCT eurjchem-119 1 207     SPACE eurjchem-119 1 208 university university NOUN eurjchem-119 1 209     SPACE eurjchem-119 1 210 of of ADP eurjchem-119 1 211     SPACE eurjchem-119 1 212 central central PROPN eurjchem-119 1 213     SPACE eurjchem-119 1 214 florida florida PROPN eurjchem-119 1 215 , , PUNCT eurjchem-119 1 216     SPACE eurjchem-119 1 217 cocoa cocoa NOUN eurjchem-119 1 218 , , PUNCT eurjchem-119 1 219     SPACE eurjchem-119 1 220 fl fl NOUN eurjchem-119 1 221     SPACE eurjchem-119 1 222 32922 32922 NUM eurjchem-119 1 223 , , PUNCT eurjchem-119 1 224     SPACE eurjchem-119 1 225 usa usa PROPN eurjchem-119 1 226     SPACE eurjchem-119 1 227 * * PUNCT eurjchem-119 1 228 corresponding corresponding ADJ eurjchem-119 1 229     SPACE eurjchem-119 1 230 author author NOUN eurjchem-119 1 231     SPACE eurjchem-119 1 232 at at ADP eurjchem-119 1 233 : : PUNCT eurjchem-119 1 234     SPACE eurjchem-119 1 235 nanoscience nanoscience NOUN eurjchem-119 1 236     SPACE eurjchem-119 1 237 technology technology NOUN eurjchem-119 1 238     SPACE eurjchem-119 1 239 center center NOUN eurjchem-119 1 240 , , PUNCT eurjchem-119 1 241     SPACE eurjchem-119 1 242 university university NOUN eurjchem-119 1 243     SPACE eurjchem-119 1 244 of of ADP eurjchem-119 1 245     SPACE eurjchem-119 1 246 central central PROPN eurjchem-119 1 247     SPACE eurjchem-119 1 248 florida florida PROPN eurjchem-119 1 249 , , PUNCT eurjchem-119 1 250     SPACE eurjchem-119 1 251 orlando orlando PROPN eurjchem-119 1 252 , , PUNCT eurjchem-119 1 253     SPACE eurjchem-119 1 254 fl fl NOUN eurjchem-119 1 255     SPACE eurjchem-119 1 256 32826 32826 NUM eurjchem-119 1 257 , , PUNCT eurjchem-119 1 258     SPACE eurjchem-119 1 259 usa usa PROPN eurjchem-119 1 260 . . PROPN eurjchem-119 1 261     SPACE eurjchem-119 1 262 tel tel PROPN eurjchem-119 1 263 . . PUNCT eurjchem-119 1 264 : : PUNCT eurjchem-119 1 265     SPACE eurjchem-119 2 1 +1.321.6622724 +1.321.6622724 PROPN eurjchem-119 2 2 ; ; PUNCT eurjchem-119 2 3     SPACE eurjchem-119 2 4 fax fax NOUN eurjchem-119 2 5 : : PUNCT eurjchem-119 2 6     SPACE eurjchem-119 2 7 +1.407.8822819 +1.407.8822819 NOUN eurjchem-119 2 8 . . PUNCT eurjchem-119 2 9     SPACE eurjchem-119 2 10 e­mail e­mail NOUN eurjchem-119 2 11     SPACE eurjchem-119 2 12 address address NOUN eurjchem-119 2 13 : : PUNCT eurjchem-119 2 14     SPACE eurjchem-119 2 15 amasunov@gmail.com amasunov@gmail.com X eurjchem-119 2 16     SPACE eurjchem-119 2 17 ( ( PUNCT eurjchem-119 2 18 a.e a.e PROPN eurjchem-119 2 19 . . PROPN eurjchem-119 2 20     SPACE eurjchem-119 2 21 masunov masunov NOUN eurjchem-119 2 22 ) ) PUNCT eurjchem-119 2 23 . . PUNCT eurjchem-119 2 24                                 SPACE eurjchem-119 2 25 review review NOUN eurjchem-119 2 26     SPACE eurjchem-119 2 27 information information NOUN eurjchem-119 2 28         SPACE eurjchem-119 2 29 abstract abstract ADJ eurjchem-119 2 30 received receive VERB eurjchem-119 2 31 : : PUNCT eurjchem-119 2 32     SPACE eurjchem-119 2 33 11 11 NUM eurjchem-119 2 34     SPACE eurjchem-119 2 35 march march PROPN eurjchem-119 2 36     SPACE eurjchem-119 2 37 2010 2010 NUM eurjchem-119 2 38     SPACE eurjchem-119 2 39 received receive VERB eurjchem-119 2 40     SPACE eurjchem-119 2 41 in in ADP eurjchem-119 2 42     SPACE eurjchem-119 2 43 revised revise VERB eurjchem-119 2 44     SPACE eurjchem-119 2 45 form form NOUN eurjchem-119 2 46 : : PUNCT eurjchem-119 2 47     SPACE eurjchem-119 2 48 20 20 NUM eurjchem-119 2 49     SPACE eurjchem-119 2 50 may may AUX eurjchem-119 2 51     SPACE eurjchem-119 2 52 2010 2010 NUM eurjchem-119 2 53     SPACE eurjchem-119 2 54 accepted accept VERB eurjchem-119 2 55 : : PUNCT eurjchem-119 2 56     SPACE eurjchem-119 2 57 23 23 NUM eurjchem-119 2 58     SPACE eurjchem-119 2 59 may may AUX eurjchem-119 2 60     SPACE eurjchem-119 2 61 2010 2010 NUM eurjchem-119 2 62     SPACE eurjchem-119 2 63 online online NOUN eurjchem-119 2 64 : : PUNCT eurjchem-119 2 65     SPACE eurjchem-119 2 66 30 30 NUM eurjchem-119 2 67     SPACE eurjchem-119 2 68 june june PROPN eurjchem-119 2 69     SPACE eurjchem-119 2 70 2010 2010 NUM eurjchem-119 2 71     SPACE eurjchem-119 2 72 keywords keyword VERB eurjchem-119 2 73         SPACE eurjchem-119 2 74 exponential exponential ADJ eurjchem-119 2 75     SPACE eurjchem-119 2 76 growth growth NOUN eurjchem-119 2 77     SPACE eurjchem-119 2 78 in in ADP eurjchem-119 2 79     SPACE eurjchem-119 2 80 information information NOUN eurjchem-119 2 81     SPACE eurjchem-119 2 82 technology technology NOUN eurjchem-119 2 83     SPACE eurjchem-119 2 84 generates generate VERB eurjchem-119 2 85     SPACE eurjchem-119 2 86 ever ever ADV eurjchem-119 2 87     SPACE eurjchem-119 2 88 increasing increase VERB eurjchem-119 2 89     SPACE eurjchem-119 2 90 amounts amount NOUN eurjchem-119 2 91     SPACE eurjchem-119 2 92 of of ADP eurjchem-119 2 93     SPACE eurjchem-119 2 94 data datum NOUN eurjchem-119 2 95 , , PUNCT eurjchem-119 2 96     SPACE eurjchem-119 2 97 making make VERB eurjchem-119 2 98     SPACE eurjchem-119 2 99 recording recording NOUN eurjchem-119 2 100     SPACE eurjchem-119 2 101 density density NOUN eurjchem-119 2 102     SPACE eurjchem-119 2 103 of of ADP eurjchem-119 2 104     SPACE eurjchem-119 2 105 the the DET eurjchem-119 2 106     SPACE eurjchem-119 2 107 storage storage NOUN eurjchem-119 2 108     SPACE eurjchem-119 2 109 media medium NOUN eurjchem-119 2 110     SPACE eurjchem-119 2 111 crucially crucially ADV eurjchem-119 2 112     SPACE eurjchem-119 2 113 important important ADJ eurjchem-119 2 114 . . PUNCT eurjchem-119 2 115     SPACE eurjchem-119 2 116 two‐photon two‐photon NOUN eurjchem-119 2 117     SPACE eurjchem-119 2 118 absorption absorption NOUN eurjchem-119 2 119     SPACE eurjchem-119 2 120 was be AUX eurjchem-119 2 121     SPACE eurjchem-119 2 122 proposed propose VERB eurjchem-119 2 123     SPACE eurjchem-119 2 124 as as ADP eurjchem-119 2 125     SPACE eurjchem-119 2 126 a a DET eurjchem-119 2 127     SPACE eurjchem-119 2 128 basis basis NOUN eurjchem-119 2 129     SPACE eurjchem-119 2 130 for for ADP eurjchem-119 2 131     SPACE eurjchem-119 2 132 high‐density high‐density NOUN eurjchem-119 2 133     SPACE eurjchem-119 2 134 multi‐layer multi‐layer NOUN eurjchem-119 2 135     SPACE eurjchem-119 2 136 technology technology NOUN eurjchem-119 2 137     SPACE eurjchem-119 2 138 for for ADP eurjchem-119 2 139     SPACE eurjchem-119 2 140 optical optical ADJ eurjchem-119 2 141     SPACE eurjchem-119 2 142 memory memory NOUN eurjchem-119 2 143     SPACE eurjchem-119 2 144 and and CCONJ eurjchem-119 2 145     SPACE eurjchem-119 2 146 logic logic NOUN eurjchem-119 2 147     SPACE eurjchem-119 2 148 devices device NOUN eurjchem-119 2 149 . . PUNCT eurjchem-119 2 150     SPACE eurjchem-119 2 151 this this DET eurjchem-119 2 152     SPACE eurjchem-119 2 153 technology technology NOUN eurjchem-119 2 154     SPACE eurjchem-119 2 155 suggests suggest VERB eurjchem-119 2 156     SPACE eurjchem-119 2 157 to to PART eurjchem-119 2 158     SPACE eurjchem-119 2 159 use use VERB eurjchem-119 2 160     SPACE eurjchem-119 2 161 polymers polymer NOUN eurjchem-119 2 162 , , PUNCT eurjchem-119 2 163     SPACE eurjchem-119 2 164 doped dope VERB eurjchem-119 2 165     SPACE eurjchem-119 2 166 with with ADP eurjchem-119 2 167     SPACE eurjchem-119 2 168 photochromic photochromic ADJ eurjchem-119 2 169     SPACE eurjchem-119 2 170 compounds compound VERB eurjchem-119 2 171     SPACE eurjchem-119 2 172 that that PRON eurjchem-119 2 173     SPACE eurjchem-119 2 174 undergo undergo VERB eurjchem-119 2 175     SPACE eurjchem-119 2 176 a a PRON eurjchem-119 2 177     SPACE eurjchem-119 2 178 reversible reversible ADJ eurjchem-119 2 179     SPACE eurjchem-119 2 180 photoinduced photoinduce VERB eurjchem-119 2 181     SPACE eurjchem-119 2 182 isomerization isomerization NOUN eurjchem-119 2 183 , , PUNCT eurjchem-119 2 184     SPACE eurjchem-119 2 185 or or CCONJ eurjchem-119 2 186     SPACE eurjchem-119 2 187 photoswitching photoswitche VERB eurjchem-119 2 188 . . PUNCT eurjchem-119 2 189     SPACE eurjchem-119 3 1 in in ADP eurjchem-119 3 2     SPACE eurjchem-119 3 3 this this DET eurjchem-119 3 4     SPACE eurjchem-119 3 5 review review NOUN eurjchem-119 3 6     SPACE eurjchem-119 3 7 we we PRON eurjchem-119 3 8     SPACE eurjchem-119 3 9 consider consider VERB eurjchem-119 3 10     SPACE eurjchem-119 3 11 recent recent ADJ eurjchem-119 3 12     SPACE eurjchem-119 3 13 theoretical theoretical ADJ eurjchem-119 3 14     SPACE eurjchem-119 3 15 works work NOUN eurjchem-119 3 16     SPACE eurjchem-119 3 17 and and CCONJ eurjchem-119 3 18     SPACE eurjchem-119 3 19 benchmarking benchmarke VERB eurjchem-119 3 20     SPACE eurjchem-119 3 21 studies study NOUN eurjchem-119 3 22     SPACE eurjchem-119 3 23 of of ADP eurjchem-119 3 24     SPACE eurjchem-119 3 25 the the DET eurjchem-119 3 26     SPACE eurjchem-119 3 27 dft‐based dft‐based ADJ eurjchem-119 3 28     SPACE eurjchem-119 3 29 methods method NOUN eurjchem-119 3 30 , , PUNCT eurjchem-119 3 31     SPACE eurjchem-119 3 32 capable capable ADJ eurjchem-119 3 33     SPACE eurjchem-119 3 34 to to PART eurjchem-119 3 35     SPACE eurjchem-119 3 36 predict predict VERB eurjchem-119 3 37     SPACE eurjchem-119 3 38 two‐photon two‐photon NOUN eurjchem-119 3 39     SPACE eurjchem-119 3 40 absorption absorption NOUN eurjchem-119 3 41     SPACE eurjchem-119 3 42 ( ( PUNCT eurjchem-119 3 43 2pa 2pa ADJ eurjchem-119 3 44 ) ) PUNCT eurjchem-119 3 45     SPACE eurjchem-119 3 46 and and CCONJ eurjchem-119 3 47     SPACE eurjchem-119 3 48 photochemical photochemical ADJ eurjchem-119 3 49     SPACE eurjchem-119 3 50 activity activity NOUN eurjchem-119 3 51 , , PUNCT eurjchem-119 3 52     SPACE eurjchem-119 3 53 next next ADV eurjchem-119 3 54     SPACE eurjchem-119 3 55 we we PRON eurjchem-119 3 56     SPACE eurjchem-119 3 57 review review VERB eurjchem-119 3 58     SPACE eurjchem-119 3 59 the the DET eurjchem-119 3 60     SPACE eurjchem-119 3 61 applications application NOUN eurjchem-119 3 62     SPACE eurjchem-119 3 63 of of ADP eurjchem-119 3 64     SPACE eurjchem-119 3 65 these these DET eurjchem-119 3 66     SPACE eurjchem-119 3 67 methods method NOUN eurjchem-119 3 68     SPACE eurjchem-119 3 69 to to PART eurjchem-119 3 70     SPACE eurjchem-119 3 71 design design VERB eurjchem-119 3 72     SPACE eurjchem-119 3 73 a a DET eurjchem-119 3 74     SPACE eurjchem-119 3 75 prototype prototype NOUN eurjchem-119 3 76     SPACE eurjchem-119 3 77 molecule molecule NOUN eurjchem-119 3 78     SPACE eurjchem-119 3 79 that that PRON eurjchem-119 3 80     SPACE eurjchem-119 3 81 combines combine VERB eurjchem-119 3 82     SPACE eurjchem-119 3 83 the the DET eurjchem-119 3 84     SPACE eurjchem-119 3 85 photon‐ photon‐ NOUN eurjchem-119 3 86 mode mode NOUN eurjchem-119 3 87     SPACE eurjchem-119 3 88 recording recording NOUN eurjchem-119 3 89     SPACE eurjchem-119 3 90 property property NOUN eurjchem-119 3 91     SPACE eurjchem-119 3 92 of of ADP eurjchem-119 3 93     SPACE eurjchem-119 3 94 photochromic photochromic ADJ eurjchem-119 3 95     SPACE eurjchem-119 3 96 compounds compound NOUN eurjchem-119 3 97     SPACE eurjchem-119 3 98 with with ADP eurjchem-119 3 99     SPACE eurjchem-119 3 100 large large ADJ eurjchem-119 3 101     SPACE eurjchem-119 3 102 2pa 2pa ADJ eurjchem-119 3 103     SPACE eurjchem-119 3 104 cross‐section cross‐section NOUN eurjchem-119 3 105 . . PUNCT eurjchem-119 3 106     SPACE eurjchem-119 4 1 we we PRON eurjchem-119 4 2     SPACE eurjchem-119 4 3 conclude conclude VERB eurjchem-119 4 4     SPACE eurjchem-119 4 5 that that SCONJ eurjchem-119 4 6     SPACE eurjchem-119 4 7 a a DET eurjchem-119 4 8     SPACE eurjchem-119 4 9 posteriori posteriori NOUN eurjchem-119 4 10     SPACE eurjchem-119 4 11 tamm‐dancoff tamm‐dancoff ADV eurjchem-119 4 12     SPACE eurjchem-119 4 13 approximation approximation NOUN eurjchem-119 4 14     SPACE eurjchem-119 4 15 to to ADP eurjchem-119 4 16     SPACE eurjchem-119 4 17 the the DET eurjchem-119 4 18     SPACE eurjchem-119 4 19 second second ADJ eurjchem-119 4 20     SPACE eurjchem-119 4 21 order order NOUN eurjchem-119 4 22     SPACE eurjchem-119 4 23 ceo ceo NOUN eurjchem-119 4 24     SPACE eurjchem-119 4 25 approach approach NOUN eurjchem-119 4 26     SPACE eurjchem-119 4 27 in in ADP eurjchem-119 4 28     SPACE eurjchem-119 4 29 density density NOUN eurjchem-119 4 30     SPACE eurjchem-119 4 31 functional functional ADJ eurjchem-119 4 32     SPACE eurjchem-119 4 33 theory theory NOUN eurjchem-119 4 34     SPACE eurjchem-119 4 35 is be AUX eurjchem-119 4 36     SPACE eurjchem-119 4 37 the the DET eurjchem-119 4 38     SPACE eurjchem-119 4 39 powerful powerful ADJ eurjchem-119 4 40     SPACE eurjchem-119 4 41 tool tool NOUN eurjchem-119 4 42     SPACE eurjchem-119 4 43 for for ADP eurjchem-119 4 44     SPACE eurjchem-119 4 45 both both DET eurjchem-119 4 46     SPACE eurjchem-119 4 47 quantitative quantitative ADJ eurjchem-119 4 48     SPACE eurjchem-119 4 49 predictions prediction NOUN eurjchem-119 4 50     SPACE eurjchem-119 4 51 and and CCONJ eurjchem-119 4 52     SPACE eurjchem-119 4 53 qualitative qualitative NOUN eurjchem-119 4 54     SPACE eurjchem-119 4 55 understanding understanding NOUN eurjchem-119 4 56     SPACE eurjchem-119 4 57 of of ADP eurjchem-119 4 58     SPACE eurjchem-119 4 59 the the DET eurjchem-119 4 60     SPACE eurjchem-119 4 61 excited excited ADJ eurjchem-119 4 62     SPACE eurjchem-119 4 63 state state NOUN eurjchem-119 4 64     SPACE eurjchem-119 4 65 processes process NOUN eurjchem-119 4 66     SPACE eurjchem-119 4 67 in in ADP eurjchem-119 4 68     SPACE eurjchem-119 4 69 photophysics photophysic NOUN eurjchem-119 4 70     SPACE eurjchem-119 4 71 and and CCONJ eurjchem-119 4 72     SPACE eurjchem-119 4 73 photochemistry photochemistry NOUN eurjchem-119 4 74 . . PUNCT eurjchem-119 4 75     SPACE eurjchem-119 5 1 we we PRON eurjchem-119 5 2     SPACE eurjchem-119 5 3 also also ADV eurjchem-119 5 4     SPACE eurjchem-119 5 5 emphasize emphasize VERB eurjchem-119 5 6     SPACE eurjchem-119 5 7 general general ADJ eurjchem-119 5 8     SPACE eurjchem-119 5 9 principles principle NOUN eurjchem-119 5 10     SPACE eurjchem-119 5 11 for for ADP eurjchem-119 5 12     SPACE eurjchem-119 5 13 the the DET eurjchem-119 5 14     SPACE eurjchem-119 5 15 rational rational ADJ eurjchem-119 5 16     SPACE eurjchem-119 5 17 design design NOUN eurjchem-119 5 18     SPACE eurjchem-119 5 19 of of ADP eurjchem-119 5 20     SPACE eurjchem-119 5 21 a a DET eurjchem-119 5 22     SPACE eurjchem-119 5 23 two‐photon two‐photon NOUN eurjchem-119 5 24     SPACE eurjchem-119 5 25 operated operate VERB eurjchem-119 5 26     SPACE eurjchem-119 5 27 photoswitch photoswitch NOUN eurjchem-119 5 28 . . PUNCT eurjchem-119 5 29     SPACE eurjchem-119 5 30 tddft tddft NOUN eurjchem-119 5 31     SPACE eurjchem-119 5 32 organic organic ADJ eurjchem-119 5 33     SPACE eurjchem-119 5 34 photochemistry photochemistry NOUN eurjchem-119 5 35     SPACE eurjchem-119 5 36 photocyclization photocyclization NOUN eurjchem-119 5 37     SPACE eurjchem-119 5 38 photoinduced photoinduce VERB eurjchem-119 5 39     SPACE eurjchem-119 5 40 reactions reaction NOUN eurjchem-119 5 41       SPACE eurjchem-119 5 42 two‐photon two‐photon NOUN eurjchem-119 5 43     SPACE eurjchem-119 5 44 absorption absorption NOUN eurjchem-119 5 45     SPACE eurjchem-119 5 46 state‐to‐state state‐to‐state PROPN eurjchem-119 5 47     SPACE eurjchem-119 5 48 transition transition NOUN eurjchem-119 5 49     SPACE eurjchem-119 5 50 dipoles dipole VERB eurjchem-119 5 51         SPACE eurjchem-119 5 52 1 1 NUM eurjchem-119 5 53 . . PUNCT eurjchem-119 5 54     SPACE eurjchem-119 5 55 introduction introduction NOUN eurjchem-119 5 56         SPACE eurjchem-119 5 57 exponential exponential ADJ eurjchem-119 5 58     SPACE eurjchem-119 5 59 growth growth NOUN eurjchem-119 5 60     SPACE eurjchem-119 5 61 in in ADP eurjchem-119 5 62     SPACE eurjchem-119 5 63 the the DET eurjchem-119 5 64     SPACE eurjchem-119 5 65 information information NOUN eurjchem-119 5 66     SPACE eurjchem-119 5 67 technology technology NOUN eurjchem-119 5 68     SPACE eurjchem-119 5 69 industry industry NOUN eurjchem-119 5 70     SPACE eurjchem-119 5 71 generates generate VERB eurjchem-119 5 72     SPACE eurjchem-119 5 73 ever ever ADV eurjchem-119 5 74     SPACE eurjchem-119 5 75 increasing increase VERB eurjchem-119 5 76     SPACE eurjchem-119 5 77 amounts amount NOUN eurjchem-119 5 78     SPACE eurjchem-119 5 79 of of ADP eurjchem-119 5 80     SPACE eurjchem-119 5 81 data datum NOUN eurjchem-119 5 82 . . PUNCT eurjchem-119 5 83     SPACE eurjchem-119 6 1 this this PRON eurjchem-119 6 2     SPACE eurjchem-119 6 3 made make VERB eurjchem-119 6 4     SPACE eurjchem-119 6 5 the the DET eurjchem-119 6 6     SPACE eurjchem-119 6 7 recording recording NOUN eurjchem-119 6 8     SPACE eurjchem-119 6 9 density density NOUN eurjchem-119 6 10     SPACE eurjchem-119 6 11 of of ADP eurjchem-119 6 12     SPACE eurjchem-119 6 13 storage storage NOUN eurjchem-119 6 14     SPACE eurjchem-119 6 15 media medium NOUN eurjchem-119 6 16     SPACE eurjchem-119 6 17 crucially crucially ADV eurjchem-119 6 18     SPACE eurjchem-119 6 19 important important ADJ eurjchem-119 6 20 , , PUNCT eurjchem-119 6 21     SPACE eurjchem-119 6 22 and and CCONJ eurjchem-119 6 23     SPACE eurjchem-119 6 24 prompted prompt VERB eurjchem-119 6 25     SPACE eurjchem-119 6 26 development development NOUN eurjchem-119 6 27     SPACE eurjchem-119 6 28 of of ADP eurjchem-119 6 29     SPACE eurjchem-119 6 30 optical optical ADJ eurjchem-119 6 31     SPACE eurjchem-119 6 32 solutions solution NOUN eurjchem-119 6 33     SPACE eurjchem-119 6 34 as as ADP eurjchem-119 6 35     SPACE eurjchem-119 6 36 an an DET eurjchem-119 6 37     SPACE eurjchem-119 6 38 alternative alternative NOUN eurjchem-119 6 39     SPACE eurjchem-119 6 40 to to ADP eurjchem-119 6 41     SPACE eurjchem-119 6 42 the the DET eurjchem-119 6 43     SPACE eurjchem-119 6 44 traditional traditional ADJ eurjchem-119 6 45     SPACE eurjchem-119 6 46 magnetic magnetic ADJ eurjchem-119 6 47     SPACE eurjchem-119 6 48 storage storage NOUN eurjchem-119 6 49     SPACE eurjchem-119 6 50 devices device NOUN eurjchem-119 6 51 . . PUNCT eurjchem-119 6 52     SPACE eurjchem-119 6 53 optical optical ADJ eurjchem-119 6 54     SPACE eurjchem-119 6 55 data datum NOUN eurjchem-119 6 56     SPACE eurjchem-119 6 57 storage storage NOUN eurjchem-119 6 58     SPACE eurjchem-119 6 59 refers refer VERB eurjchem-119 6 60     SPACE eurjchem-119 6 61 to to ADP eurjchem-119 6 62     SPACE eurjchem-119 6 63 systems system NOUN eurjchem-119 6 64     SPACE eurjchem-119 6 65 that that PRON eurjchem-119 6 66     SPACE eurjchem-119 6 67 use use VERB eurjchem-119 6 68     SPACE eurjchem-119 6 69 laser laser NOUN eurjchem-119 6 70     SPACE eurjchem-119 6 71 light light NOUN eurjchem-119 6 72     SPACE eurjchem-119 6 73 for for ADP eurjchem-119 6 74     SPACE eurjchem-119 6 75 recording recording NOUN eurjchem-119 6 76     SPACE eurjchem-119 6 77 information information NOUN eurjchem-119 6 78     SPACE eurjchem-119 6 79 as as ADP eurjchem-119 6 80     SPACE eurjchem-119 6 81 well well ADV eurjchem-119 6 82     SPACE eurjchem-119 6 83 as as ADP eurjchem-119 6 84     SPACE eurjchem-119 6 85 for for ADP eurjchem-119 6 86     SPACE eurjchem-119 6 87 readout readout PROPN eurjchem-119 6 88 . . PUNCT eurjchem-119 6 89     SPACE eurjchem-119 6 90 most most ADJ eurjchem-119 6 91     SPACE eurjchem-119 6 92 optical optical ADJ eurjchem-119 6 93     SPACE eurjchem-119 6 94 memory memory NOUN eurjchem-119 6 95     SPACE eurjchem-119 6 96 systems system NOUN eurjchem-119 6 97     SPACE eurjchem-119 6 98 available available ADJ eurjchem-119 6 99     SPACE eurjchem-119 6 100 on on ADP eurjchem-119 6 101     SPACE eurjchem-119 6 102 the the DET eurjchem-119 6 103     SPACE eurjchem-119 6 104 market market NOUN eurjchem-119 6 105     SPACE eurjchem-119 6 106 currently currently ADV eurjchem-119 6 107     SPACE eurjchem-119 6 108 utilize utilize VERB eurjchem-119 6 109     SPACE eurjchem-119 6 110 inorganic inorganic ADJ eurjchem-119 6 111     SPACE eurjchem-119 6 112 materials material NOUN eurjchem-119 6 113     SPACE eurjchem-119 6 114 and and CCONJ eurjchem-119 6 115     SPACE eurjchem-119 6 116 are be AUX eurjchem-119 6 117     SPACE eurjchem-119 6 118 based base VERB eurjchem-119 6 119     SPACE eurjchem-119 6 120 on on ADP eurjchem-119 6 121     SPACE eurjchem-119 6 122 magneto‐optical magneto‐optical ADJ eurjchem-119 6 123     SPACE eurjchem-119 7 1 [ [ X eurjchem-119 7 2 1,2 1,2 NUM eurjchem-119 7 3 ] ] PUNCT eurjchem-119 7 4     SPACE eurjchem-119 7 5 and and CCONJ eurjchem-119 7 6     SPACE eurjchem-119 7 7 phase‐change phase‐change VERB eurjchem-119 7 8     SPACE eurjchem-119 7 9 [ [ X eurjchem-119 7 10 3 3 NUM eurjchem-119 7 11 ] ] SYM eurjchem-119 7 12     SPACE eurjchem-119 7 13 effects effect NOUN eurjchem-119 7 14 . . PUNCT eurjchem-119 7 15     SPACE eurjchem-119 8 1 both both DET eurjchem-119 8 2     SPACE eurjchem-119 8 3 effects effect NOUN eurjchem-119 8 4     SPACE eurjchem-119 8 5 are be AUX eurjchem-119 8 6     SPACE eurjchem-119 8 7 utilized utilize VERB eurjchem-119 8 8     SPACE eurjchem-119 8 9 in in ADP eurjchem-119 8 10     SPACE eurjchem-119 8 11 the the DET eurjchem-119 8 12     SPACE eurjchem-119 8 13 heat‐mode heat‐mode NOUN eurjchem-119 8 14     SPACE eurjchem-119 8 15 recording recording NOUN eurjchem-119 8 16 , , PUNCT eurjchem-119 8 17     SPACE eurjchem-119 8 18 where where SCONJ eurjchem-119 8 19     SPACE eurjchem-119 8 20 the the DET eurjchem-119 8 21     SPACE eurjchem-119 8 22 light light ADJ eurjchem-119 8 23     SPACE eurjchem-119 8 24 energy energy NOUN eurjchem-119 8 25     SPACE eurjchem-119 8 26 is be AUX eurjchem-119 8 27     SPACE eurjchem-119 8 28 converted convert VERB eurjchem-119 8 29     SPACE eurjchem-119 8 30 into into ADP eurjchem-119 8 31     SPACE eurjchem-119 8 32 heat heat NOUN eurjchem-119 8 33 . . PUNCT eurjchem-119 8 34     SPACE eurjchem-119 9 1 this this PRON eurjchem-119 9 2     SPACE eurjchem-119 9 3 induces induce VERB eurjchem-119 9 4     SPACE eurjchem-119 9 5 a a DET eurjchem-119 9 6     SPACE eurjchem-119 9 7 magnetic magnetic NOUN eurjchem-119 9 8     SPACE eurjchem-119 9 9 or or CCONJ eurjchem-119 9 10     SPACE eurjchem-119 9 11 structural structural ADJ eurjchem-119 9 12     SPACE eurjchem-119 9 13 phase phase NOUN eurjchem-119 9 14     SPACE eurjchem-119 9 15 transition transition NOUN eurjchem-119 9 16 , , PUNCT eurjchem-119 9 17     SPACE eurjchem-119 9 18 and and CCONJ eurjchem-119 9 19     SPACE eurjchem-119 9 20 changes change NOUN eurjchem-119 9 21     SPACE eurjchem-119 9 22 physical physical ADJ eurjchem-119 9 23     SPACE eurjchem-119 9 24 properties property NOUN eurjchem-119 9 25     SPACE eurjchem-119 9 26 of of ADP eurjchem-119 9 27     SPACE eurjchem-119 9 28 the the DET eurjchem-119 9 29     SPACE eurjchem-119 9 30 medium medium NOUN eurjchem-119 9 31 . . PUNCT eurjchem-119 9 32     SPACE eurjchem-119 9 33 until until ADP eurjchem-119 9 34     SPACE eurjchem-119 9 35 recently recently ADV eurjchem-119 9 36 , , PUNCT eurjchem-119 9 37     SPACE eurjchem-119 9 38 organic organic ADJ eurjchem-119 9 39     SPACE eurjchem-119 9 40 materials material NOUN eurjchem-119 9 41     SPACE eurjchem-119 9 42 have have AUX eurjchem-119 9 43     SPACE eurjchem-119 9 44 not not PART eurjchem-119 9 45     SPACE eurjchem-119 9 46 been be AUX eurjchem-119 9 47     SPACE eurjchem-119 9 48 considered consider VERB eurjchem-119 9 49     SPACE eurjchem-119 9 50 as as ADP eurjchem-119 9 51     SPACE eurjchem-119 9 52 viable viable ADJ eurjchem-119 9 53     SPACE eurjchem-119 9 54 candidates candidate NOUN eurjchem-119 9 55     SPACE eurjchem-119 9 56 because because SCONJ eurjchem-119 9 57     SPACE eurjchem-119 9 58 of of ADP eurjchem-119 9 59     SPACE eurjchem-119 9 60 insufficient insufficient ADJ eurjchem-119 9 61     SPACE eurjchem-119 9 62 reliability reliability NOUN eurjchem-119 9 63 . . PUNCT eurjchem-119 9 64     SPACE eurjchem-119 9 65 however however ADV eurjchem-119 9 66 , , PUNCT eurjchem-119 9 67     SPACE eurjchem-119 9 68 the the DET eurjchem-119 9 69     SPACE eurjchem-119 9 70 situation situation NOUN eurjchem-119 9 71     SPACE eurjchem-119 9 72 has have AUX eurjchem-119 9 73     SPACE eurjchem-119 9 74 changed change VERB eurjchem-119 9 75     SPACE eurjchem-119 9 76 after after ADP eurjchem-119 9 77     SPACE eurjchem-119 9 78 cd‐r cd‐r NOUN eurjchem-119 9 79     SPACE eurjchem-119 9 80 ( ( PUNCT eurjchem-119 9 81 compact compact ADJ eurjchem-119 9 82     SPACE eurjchem-119 9 83 disk‐ disk‐ ADJ eurjchem-119 9 84 recordable recordable ADJ eurjchem-119 9 85 ) ) PUNCT eurjchem-119 9 86     SPACE eurjchem-119 9 87 technology technology NOUN eurjchem-119 9 88     SPACE eurjchem-119 9 89 was be AUX eurjchem-119 9 90     SPACE eurjchem-119 9 91 introduced introduce VERB eurjchem-119 9 92 . . PUNCT eurjchem-119 9 93     SPACE eurjchem-119 9 94 this this DET eurjchem-119 9 95     SPACE eurjchem-119 9 96 technology technology NOUN eurjchem-119 9 97     SPACE eurjchem-119 9 98 is be AUX eurjchem-119 9 99     SPACE eurjchem-119 9 100 based base VERB eurjchem-119 9 101     SPACE eurjchem-119 9 102 on on ADP eurjchem-119 9 103     SPACE eurjchem-119 9 104 organic organic ADJ eurjchem-119 9 105     SPACE eurjchem-119 9 106 dyes dye NOUN eurjchem-119 9 107     SPACE eurjchem-119 9 108 as as ADP eurjchem-119 9 109     SPACE eurjchem-119 9 110 the the DET eurjchem-119 9 111     SPACE eurjchem-119 9 112 memory memory NOUN eurjchem-119 9 113     SPACE eurjchem-119 9 114 medium medium NOUN eurjchem-119 9 115 , , PUNCT eurjchem-119 9 116     SPACE eurjchem-119 9 117 and and CCONJ eurjchem-119 9 118     SPACE eurjchem-119 9 119 uses use VERB eurjchem-119 9 120     SPACE eurjchem-119 9 121 polymers polymer NOUN eurjchem-119 9 122 , , PUNCT eurjchem-119 9 123     SPACE eurjchem-119 9 124 doped dope VERB eurjchem-119 9 125     SPACE eurjchem-119 9 126 with with ADP eurjchem-119 9 127     SPACE eurjchem-119 9 128 photochromophores photochromophore NOUN eurjchem-119 9 129     SPACE eurjchem-119 9 130 ( ( PUNCT eurjchem-119 9 131 the the DET eurjchem-119 9 132     SPACE eurjchem-119 9 133 molecules molecule NOUN eurjchem-119 9 134 , , PUNCT eurjchem-119 9 135     SPACE eurjchem-119 9 136 which which PRON eurjchem-119 9 137     SPACE eurjchem-119 9 138 undergo undergo VERB eurjchem-119 9 139     SPACE eurjchem-119 9 140 a a DET eurjchem-119 9 141     SPACE eurjchem-119 9 142 reversible reversible ADJ eurjchem-119 9 143     SPACE eurjchem-119 9 144 photoinduced photoinduce VERB eurjchem-119 9 145     SPACE eurjchem-119 9 146 isomerization isomerization NOUN eurjchem-119 9 147     SPACE eurjchem-119 9 148 or or CCONJ eurjchem-119 9 149     SPACE eurjchem-119 9 150 photochromism photochromism NOUN eurjchem-119 9 151 ) ) PUNCT eurjchem-119 9 152     SPACE eurjchem-119 10 1 [ [ X eurjchem-119 10 2 4 4 NUM eurjchem-119 10 3 ] ] PUNCT eurjchem-119 10 4 . . PUNCT eurjchem-119 10 5     SPACE eurjchem-119 10 6 photochromism photochromism NOUN eurjchem-119 10 7     SPACE eurjchem-119 10 8 is be AUX eurjchem-119 10 9     SPACE eurjchem-119 10 10 a a DET eurjchem-119 10 11     SPACE eurjchem-119 10 12 non‐destructive non‐destructive ADJ eurjchem-119 10 13     SPACE eurjchem-119 10 14 process process NOUN eurjchem-119 10 15     SPACE eurjchem-119 10 16 involving involve VERB eurjchem-119 10 17     SPACE eurjchem-119 10 18 a a DET eurjchem-119 10 19     SPACE eurjchem-119 10 20 light light NOUN eurjchem-119 10 21     SPACE eurjchem-119 10 22 initiated initiate VERB eurjchem-119 10 23     SPACE eurjchem-119 10 24 rearrangement rearrangement NOUN eurjchem-119 10 25     SPACE eurjchem-119 10 26 of of ADP eurjchem-119 10 27     SPACE eurjchem-119 10 28 chemical chemical NOUN eurjchem-119 10 29     SPACE eurjchem-119 10 30 bonds bond NOUN eurjchem-119 10 31     SPACE eurjchem-119 10 32 accompanied accompany VERB eurjchem-119 10 33     SPACE eurjchem-119 10 34 by by ADP eurjchem-119 10 35     SPACE eurjchem-119 10 36 change change NOUN eurjchem-119 10 37     SPACE eurjchem-119 10 38 in in ADP eurjchem-119 10 39     SPACE eurjchem-119 10 40 color color NOUN eurjchem-119 10 41     SPACE eurjchem-119 10 42 and and CCONJ eurjchem-119 10 43     SPACE eurjchem-119 10 44 other other ADJ eurjchem-119 10 45     SPACE eurjchem-119 10 46 properties property NOUN eurjchem-119 10 47 . . PUNCT eurjchem-119 10 48     SPACE eurjchem-119 11 1 an an DET eurjchem-119 11 2     SPACE eurjchem-119 11 3 example example NOUN eurjchem-119 11 4     SPACE eurjchem-119 11 5 of of ADP eurjchem-119 11 6     SPACE eurjchem-119 11 7 photochromophores photochromophore NOUN eurjchem-119 11 8     SPACE eurjchem-119 11 9 is be AUX eurjchem-119 11 10     SPACE eurjchem-119 11 11 diarylethene diarylethene PROPN eurjchem-119 11 12     SPACE eurjchem-119 11 13 compounds compound NOUN eurjchem-119 11 14 , , PUNCT eurjchem-119 11 15     SPACE eurjchem-119 11 16 shown show VERB eurjchem-119 11 17     SPACE eurjchem-119 11 18 on on ADP eurjchem-119 11 19     SPACE eurjchem-119 11 20 scheme scheme NOUN eurjchem-119 11 21     SPACE eurjchem-119 11 22 1 1 NUM eurjchem-119 11 23 . . PUNCT eurjchem-119 11 24     SPACE eurjchem-119 11 25 they they PRON eurjchem-119 11 26     SPACE eurjchem-119 11 27 undergo undergo VERB eurjchem-119 11 28     SPACE eurjchem-119 11 29 photochromic photochromic ADJ eurjchem-119 11 30     SPACE eurjchem-119 11 31 processes process NOUN eurjchem-119 11 32 , , PUNCT eurjchem-119 11 33     SPACE eurjchem-119 11 34 involving involve VERB eurjchem-119 11 35     SPACE eurjchem-119 11 36 the the DET eurjchem-119 11 37     SPACE eurjchem-119 11 38 photoinduced photoinduce VERB eurjchem-119 11 39     SPACE eurjchem-119 11 40 conrotatory conrotatory NOUN eurjchem-119 11 41     SPACE eurjchem-119 11 42 opening opening NOUN eurjchem-119 11 43     SPACE eurjchem-119 11 44 and and CCONJ eurjchem-119 11 45     SPACE eurjchem-119 11 46 closing closing NOUN eurjchem-119 11 47     SPACE eurjchem-119 11 48 of of ADP eurjchem-119 11 49     SPACE eurjchem-119 11 50 the the DET eurjchem-119 11 51     SPACE eurjchem-119 11 52 central central ADJ eurjchem-119 11 53     SPACE eurjchem-119 11 54 bond bond NOUN eurjchem-119 11 55 , , PUNCT eurjchem-119 11 56     SPACE eurjchem-119 11 57 and and CCONJ eurjchem-119 11 58     SPACE eurjchem-119 11 59 fulfill fulfill NOUN eurjchem-119 11 60     SPACE eurjchem-119 11 61 requirements requirement NOUN eurjchem-119 11 62     SPACE eurjchem-119 11 63 needed need VERB eurjchem-119 11 64     SPACE eurjchem-119 11 65 for for ADP eurjchem-119 11 66     SPACE eurjchem-119 11 67 material material NOUN eurjchem-119 11 68     SPACE eurjchem-119 11 69 applications application NOUN eurjchem-119 11 70 , , PUNCT eurjchem-119 11 71     SPACE eurjchem-119 11 72 namely namely ADV eurjchem-119 11 73 , , PUNCT eurjchem-119 11 74     SPACE eurjchem-119 11 75 thermal thermal ADJ eurjchem-119 11 76     SPACE eurjchem-119 11 77 stability stability NOUN eurjchem-119 11 78     SPACE eurjchem-119 11 79 and and CCONJ eurjchem-119 11 80     SPACE eurjchem-119 11 81 resistance resistance NOUN eurjchem-119 11 82     SPACE eurjchem-119 11 83 to to ADP eurjchem-119 11 84     SPACE eurjchem-119 11 85 linear linear VERB eurjchem-119 11 86     SPACE eurjchem-119 11 87 optical optical ADJ eurjchem-119 11 88     SPACE eurjchem-119 11 89 photofatigue photofatigue NOUN eurjchem-119 11 90     SPACE eurjchem-119 12 1 [ [ X eurjchem-119 12 2 5 5 NUM eurjchem-119 12 3 ] ] PUNCT eurjchem-119 12 4 . . PUNCT eurjchem-119 12 5                 SPACE eurjchem-119 12 6 scheme scheme NOUN eurjchem-119 12 7     SPACE eurjchem-119 12 8 1 1 NUM eurjchem-119 12 9 . . PUNCT eurjchem-119 12 10     SPACE eurjchem-119 12 11 diarylethene diarylethene PROPN eurjchem-119 12 12     SPACE eurjchem-119 12 13 photoswitching photoswitche VERB eurjchem-119 12 14     SPACE eurjchem-119 12 15 x x PRON eurjchem-119 12 16     SPACE eurjchem-119 12 17 = = NOUN eurjchem-119 12 18     SPACE eurjchem-119 12 19 o o NOUN eurjchem-119 12 20     SPACE eurjchem-119 12 21 or or CCONJ eurjchem-119 12 22     SPACE eurjchem-119 12 23 x x NOUN eurjchem-119 12 24 = = NOUN eurjchem-119 12 25 s. s. PROPN eurjchem-119 12 26     SPACE eurjchem-119 12 27 h h PROPN eurjchem-119 12 28     SPACE eurjchem-119 12 29 stands stand NOUN eurjchem-119 12 30     SPACE eurjchem-119 12 31 for for ADP eurjchem-119 12 32     SPACE eurjchem-119 12 33 photon photon NOUN eurjchem-119 12 34     SPACE eurjchem-119 12 35 absorption absorption NOUN eurjchem-119 12 36 , , PUNCT eurjchem-119 12 37     SPACE eurjchem-119 12 38   NOUN eurjchem-119 12 39     SPACE eurjchem-119 12 40 – – PUNCT eurjchem-119 12 41     SPACE eurjchem-119 12 42 thermal thermal ADJ eurjchem-119 12 43     SPACE eurjchem-119 12 44 process process NOUN eurjchem-119 12 45 . . PUNCT eurjchem-119 12 46     SPACE eurjchem-119 13 1 photon‐mode photon‐mode PROPN eurjchem-119 13 2     SPACE eurjchem-119 13 3 data datum NOUN eurjchem-119 13 4     SPACE eurjchem-119 13 5 recording recording NOUN eurjchem-119 13 6     SPACE eurjchem-119 13 7 is be AUX eurjchem-119 13 8     SPACE eurjchem-119 13 9 expected expect VERB eurjchem-119 13 10     SPACE eurjchem-119 13 11 to to PART eurjchem-119 13 12     SPACE eurjchem-119 13 13 win win VERB eurjchem-119 13 14     SPACE eurjchem-119 13 15 the the DET eurjchem-119 13 16     SPACE eurjchem-119 13 17 competition competition NOUN eurjchem-119 13 18     SPACE eurjchem-119 13 19 with with ADP eurjchem-119 13 20     SPACE eurjchem-119 13 21 magnetic magnetic ADJ eurjchem-119 13 22     SPACE eurjchem-119 13 23 and and CCONJ eurjchem-119 13 24     SPACE eurjchem-119 13 25 heat‐mode heat‐mode NOUN eurjchem-119 13 26     SPACE eurjchem-119 13 27 optical optical ADJ eurjchem-119 13 28     SPACE eurjchem-119 13 29 recording recording NOUN eurjchem-119 13 30 . . PUNCT eurjchem-119 13 31     SPACE eurjchem-119 13 32 photochromic photochromic ADJ eurjchem-119 13 33     SPACE eurjchem-119 13 34 materials material NOUN eurjchem-119 13 35     SPACE eurjchem-119 13 36 are be AUX eurjchem-119 13 37     SPACE eurjchem-119 13 38 now now ADV eurjchem-119 13 39     SPACE eurjchem-119 13 40 considered consider VERB eurjchem-119 13 41     SPACE eurjchem-119 13 42 to to PART eurjchem-119 13 43     SPACE eurjchem-119 13 44 be be AUX eurjchem-119 13 45     SPACE eurjchem-119 13 46 promising promise VERB eurjchem-119 13 47     SPACE eurjchem-119 13 48 candidates candidate NOUN eurjchem-119 13 49     SPACE eurjchem-119 13 50 for for ADP eurjchem-119 13 51     SPACE eurjchem-119 13 52 erasable erasable ADJ eurjchem-119 13 53     SPACE eurjchem-119 13 54 memory memory NOUN eurjchem-119 13 55     SPACE eurjchem-119 13 56 media medium NOUN eurjchem-119 13 57     SPACE eurjchem-119 13 58 of of ADP eurjchem-119 13 59     SPACE eurjchem-119 13 60 the the DET eurjchem-119 13 61     SPACE eurjchem-119 13 62 next next ADJ eurjchem-119 13 63     SPACE eurjchem-119 13 64 generation generation NOUN eurjchem-119 13 65 . . PUNCT eurjchem-119 13 66     SPACE eurjchem-119 14 1 another another DET eurjchem-119 14 2     SPACE eurjchem-119 14 3 important important ADJ eurjchem-119 14 4     SPACE eurjchem-119 14 5 property property NOUN eurjchem-119 14 6     SPACE eurjchem-119 14 7 of of ADP eurjchem-119 14 8     SPACE eurjchem-119 14 9 photochromic photochromic ADJ eurjchem-119 14 10     SPACE eurjchem-119 14 11 materials material NOUN eurjchem-119 14 12     SPACE eurjchem-119 14 13 is be AUX eurjchem-119 14 14     SPACE eurjchem-119 14 15 an an DET eurjchem-119 14 16     SPACE eurjchem-119 14 17 ultrafast ultrafast ADJ eurjchem-119 14 18     SPACE eurjchem-119 14 19 change change NOUN eurjchem-119 14 20     SPACE eurjchem-119 14 21 of of ADP eurjchem-119 14 22     SPACE eurjchem-119 14 23 the the DET eurjchem-119 14 24     SPACE eurjchem-119 14 25 state state NOUN eurjchem-119 14 26     SPACE eurjchem-119 14 27 upon upon SCONJ eurjchem-119 14 28     SPACE eurjchem-119 14 29 irradiation irradiation NOUN eurjchem-119 14 30 . . PUNCT eurjchem-119 14 31     SPACE eurjchem-119 14 32 photochromic photochromic ADJ eurjchem-119 14 33     SPACE eurjchem-119 14 34 compounds compound VERB eurjchem-119 14 35     SPACE eurjchem-119 14 36 with with ADP eurjchem-119 14 37     SPACE eurjchem-119 14 38 ultrafast ultrafast NOUN eurjchem-119 14 39     SPACE eurjchem-119 14 40 switching switching NOUN eurjchem-119 14 41     SPACE eurjchem-119 14 42 capabilities capability NOUN eurjchem-119 14 43     SPACE eurjchem-119 14 44 can can AUX eurjchem-119 14 45     SPACE eurjchem-119 14 46 be be AUX eurjchem-119 14 47     SPACE eurjchem-119 14 48 also also ADV eurjchem-119 14 49     SPACE eurjchem-119 14 50 useful useful ADJ eurjchem-119 14 51     SPACE eurjchem-119 14 52 for for ADP eurjchem-119 14 53     SPACE eurjchem-119 14 54 optical optical ADJ eurjchem-119 14 55     SPACE eurjchem-119 14 56 communication communication NOUN eurjchem-119 14 57 , , PUNCT eurjchem-119 14 58     SPACE eurjchem-119 14 59 signal signal NOUN eurjchem-119 14 60     SPACE eurjchem-119 14 61 processing processing NOUN eurjchem-119 14 62 , , PUNCT eurjchem-119 14 63     SPACE eurjchem-119 14 64 and and CCONJ eurjchem-119 14 65     SPACE eurjchem-119 14 66 interconnection interconnection NOUN eurjchem-119 14 67     SPACE eurjchem-119 14 68 as as ADP eurjchem-119 14 69     SPACE eurjchem-119 14 70 components component NOUN eurjchem-119 14 71     SPACE eurjchem-119 14 72 of of ADP eurjchem-119 14 73     SPACE eurjchem-119 14 74 various various ADJ eurjchem-119 14 75     SPACE eurjchem-119 14 76 photonic photonic NOUN eurjchem-119 14 77     SPACE eurjchem-119 14 78 devices device NOUN eurjchem-119 14 79 , , PUNCT eurjchem-119 14 80     SPACE eurjchem-119 14 81 such such ADJ eurjchem-119 14 82     SPACE eurjchem-119 14 83 as as ADP eurjchem-119 14 84     SPACE eurjchem-119 14 85 optical optical ADJ eurjchem-119 14 86     SPACE eurjchem-119 14 87 switches switch NOUN eurjchem-119 14 88 , , PUNCT eurjchem-119 14 89     SPACE eurjchem-119 14 90 variable variable ADJ eurjchem-119 14 91     SPACE eurjchem-119 14 92 frequency frequency NOUN eurjchem-119 14 93     SPACE eurjchem-119 14 94 filters filter NOUN eurjchem-119 14 95 , , PUNCT eurjchem-119 14 96     SPACE eurjchem-119 14 97 attenuators attenuator NOUN eurjchem-119 14 98 , , PUNCT eurjchem-119 14 99     SPACE eurjchem-119 14 100 and and CCONJ eurjchem-119 14 101     SPACE eurjchem-119 14 102 phase phase NOUN eurjchem-119 14 103     SPACE eurjchem-119 14 104 shifters shifter NOUN eurjchem-119 14 105 . . PUNCT eurjchem-119 14 106     SPACE eurjchem-119 15 1 besides besides SCONJ eurjchem-119 15 2     SPACE eurjchem-119 15 3 reversibility reversibility NOUN eurjchem-119 15 4     SPACE eurjchem-119 15 5 and and CCONJ eurjchem-119 15 6     SPACE eurjchem-119 15 7 ultrafast ultrafast NOUN eurjchem-119 15 8     SPACE eurjchem-119 15 9 switching switching NOUN eurjchem-119 15 10 , , PUNCT eurjchem-119 15 11     SPACE eurjchem-119 15 12 photochromic photochromic ADJ eurjchem-119 15 13     SPACE eurjchem-119 15 14 optical optical ADJ eurjchem-119 15 15     SPACE eurjchem-119 15 16 data datum NOUN eurjchem-119 15 17     SPACE eurjchem-119 15 18 storage storage NOUN eurjchem-119 15 19     SPACE eurjchem-119 15 20 devices device NOUN eurjchem-119 15 21     SPACE eurjchem-119 15 22 ( ( PUNCT eurjchem-119 15 23 as as ADV eurjchem-119 15 24     SPACE eurjchem-119 15 25 opposed opposed ADJ eurjchem-119 15 26     SPACE eurjchem-119 15 27 to to PART eurjchem-119 15 28     SPACE eurjchem-119 15 29 heat‐mode heat‐mode VERB eurjchem-119 15 30     SPACE eurjchem-119 15 31 ones one NOUN eurjchem-119 15 32 ) ) PUNCT eurjchem-119 15 33     SPACE eurjchem-119 15 34 possess possess VERB eurjchem-119 15 35     SPACE eurjchem-119 15 36 another another DET eurjchem-119 15 37     SPACE eurjchem-119 15 38 important important ADJ eurjchem-119 15 39     SPACE eurjchem-119 15 40 advantage advantage NOUN eurjchem-119 15 41 . . PUNCT eurjchem-119 15 42     SPACE eurjchem-119 16 1 they they PRON eurjchem-119 16 2     SPACE eurjchem-119 16 3 offer offer VERB eurjchem-119 16 4     SPACE eurjchem-119 16 5 a a DET eurjchem-119 16 6     SPACE eurjchem-119 16 7 possibility possibility NOUN eurjchem-119 16 8     SPACE eurjchem-119 16 9 of of ADP eurjchem-119 16 10     SPACE eurjchem-119 16 11 data datum NOUN eurjchem-119 16 12     SPACE eurjchem-119 16 13 recording recording NOUN eurjchem-119 16 14     SPACE eurjchem-119 16 15 using use VERB eurjchem-119 16 16     SPACE eurjchem-119 16 17 individually individually ADV eurjchem-119 16 18     SPACE eurjchem-119 16 19 addressable addressable ADJ eurjchem-119 16 20     SPACE eurjchem-119 16 21 3‐dimensional 3‐dimensional ADJ eurjchem-119 16 22     SPACE eurjchem-119 16 23 arrays array VERB eurjchem-119 16 24     SPACE eurjchem-119 16 25 of of ADP eurjchem-119 16 26     SPACE eurjchem-119 16 27 bits bit NOUN eurjchem-119 16 28 . . PUNCT eurjchem-119 16 29     SPACE eurjchem-119 17 1 three‐dimensional three‐dimensional ADJ eurjchem-119 17 2     SPACE eurjchem-119 17 3 design design NOUN eurjchem-119 17 4     SPACE eurjchem-119 17 5 opens open VERB eurjchem-119 17 6     SPACE eurjchem-119 17 7 an an DET eurjchem-119 17 8     SPACE eurjchem-119 17 9 opportunity opportunity NOUN eurjchem-119 17 10     SPACE eurjchem-119 17 11 of of ADP eurjchem-119 17 12     SPACE eurjchem-119 17 13 using use VERB eurjchem-119 17 14     SPACE eurjchem-119 17 15 hundreds hundred NOUN eurjchem-119 17 16     SPACE eurjchem-119 17 17 of of ADP eurjchem-119 17 18     SPACE eurjchem-119 17 19 layers layer NOUN eurjchem-119 17 20     SPACE eurjchem-119 17 21 beneath beneath ADP eurjchem-119 17 22     SPACE eurjchem-119 17 23 the the DET eurjchem-119 17 24     SPACE eurjchem-119 17 25 optical optical ADJ eurjchem-119 17 26     SPACE eurjchem-119 17 27 disk disk NOUN eurjchem-119 17 28     SPACE eurjchem-119 17 29 surface surface NOUN eurjchem-119 17 30 , , PUNCT eurjchem-119 17 31     SPACE eurjchem-119 17 32 thus thus ADV eurjchem-119 17 33     SPACE eurjchem-119 17 34 increasing increase VERB eurjchem-119 17 35     SPACE eurjchem-119 17 36 storage storage NOUN eurjchem-119 17 37     SPACE eurjchem-119 17 38 capacity capacity NOUN eurjchem-119 17 39     SPACE eurjchem-119 17 40 two two NUM eurjchem-119 17 41     SPACE eurjchem-119 17 42 orders order NOUN eurjchem-119 17 43     SPACE eurjchem-119 17 44 of of ADP eurjchem-119 17 45     SPACE eurjchem-119 17 46 magnitude magnitude NOUN eurjchem-119 17 47     SPACE eurjchem-119 17 48 and and CCONJ eurjchem-119 17 49     SPACE eurjchem-119 17 50 more more ADJ eurjchem-119 17 51 . . PUNCT eurjchem-119 17 52     SPACE eurjchem-119 17 53 in in ADP eurjchem-119 17 54     SPACE eurjchem-119 17 55 order order NOUN eurjchem-119 17 56     SPACE eurjchem-119 17 57 to to PART eurjchem-119 17 58     SPACE eurjchem-119 17 59 increase increase VERB eurjchem-119 17 60     SPACE eurjchem-119 17 61 a a DET eurjchem-119 17 62     SPACE eurjchem-119 17 63 storage storage NOUN eurjchem-119 17 64     SPACE eurjchem-119 17 65 density density NOUN eurjchem-119 17 66     SPACE eurjchem-119 17 67 one one NUM eurjchem-119 17 68     SPACE eurjchem-119 17 69 needs need VERB eurjchem-119 17 70     SPACE eurjchem-119 17 71 to to PART eurjchem-119 17 72     SPACE eurjchem-119 17 73 masunov masunov NOUN eurjchem-119 17 74     SPACE eurjchem-119 17 75 and and CCONJ eurjchem-119 17 76     SPACE eurjchem-119 17 77 mikhailov mikhailov PROPN eurjchem-119 17 78     SPACE eurjchem-119 17 79 / / SYM eurjchem-119 17 80     SPACE eurjchem-119 17 81 european european ADJ eurjchem-119 17 82     SPACE eurjchem-119 17 83 journal journal NOUN eurjchem-119 17 84     SPACE eurjchem-119 17 85 of of ADP eurjchem-119 17 86     SPACE eurjchem-119 17 87 chemistry chemistry NOUN eurjchem-119 17 88     SPACE eurjchem-119 17 89 1 1 NUM eurjchem-119 17 90     SPACE eurjchem-119 17 91 ( ( PUNCT eurjchem-119 17 92 2 2 NUM eurjchem-119 17 93 ) ) PUNCT eurjchem-119 17 94     SPACE eurjchem-119 17 95 ( ( PUNCT eurjchem-119 17 96 2010 2010 NUM eurjchem-119 17 97 ) ) PUNCT eurjchem-119 17 98     SPACE eurjchem-119 17 99 142­161 142­161 NUM eurjchem-119 17 100     SPACE eurjchem-119 17 101 143 143 PRON eurjchem-119 17 102     SPACE eurjchem-119 17 103 reduce reduce VERB eurjchem-119 17 104     SPACE eurjchem-119 17 105 the the DET eurjchem-119 17 106     SPACE eurjchem-119 17 107 parasite parasite NOUN eurjchem-119 17 108     SPACE eurjchem-119 17 109 cross‐talk cross‐talk NOUN eurjchem-119 17 110     SPACE eurjchem-119 17 111 between between ADP eurjchem-119 17 112     SPACE eurjchem-119 17 113 these these DET eurjchem-119 17 114     SPACE eurjchem-119 17 115 recorded recorded ADJ eurjchem-119 17 116     SPACE eurjchem-119 17 117 layers layer NOUN eurjchem-119 17 118 ; ; PUNCT eurjchem-119 17 119     SPACE eurjchem-119 17 120 to to ADP eurjchem-119 17 121     SPACE eurjchem-119 17 122 this this DET eurjchem-119 17 123     SPACE eurjchem-119 17 124 end end NOUN eurjchem-119 17 125     SPACE eurjchem-119 17 126 rentzepis rentzepis NOUN eurjchem-119 17 127     SPACE eurjchem-119 17 128 et et NOUN eurjchem-119 17 129     SPACE eurjchem-119 17 130 al al PROPN eurjchem-119 17 131 . . PROPN eurjchem-119 17 132     SPACE eurjchem-119 17 133 suggested suggest VERB eurjchem-119 17 134     SPACE eurjchem-119 17 135 using use VERB eurjchem-119 17 136     SPACE eurjchem-119 17 137 two‐photon two‐photon NOUN eurjchem-119 17 138     SPACE eurjchem-119 17 139 absorption absorption NOUN eurjchem-119 17 140     SPACE eurjchem-119 17 141 of of ADP eurjchem-119 17 142     SPACE eurjchem-119 17 143 light light NOUN eurjchem-119 17 144     SPACE eurjchem-119 18 1 [ [ X eurjchem-119 18 2 6 6 NUM eurjchem-119 18 3 ] ] PUNCT eurjchem-119 18 4 . . PUNCT eurjchem-119 18 5                                 SPACE eurjchem-119 18 6 figure figure NOUN eurjchem-119 18 7     SPACE eurjchem-119 18 8 1 1 NUM eurjchem-119 18 9 . . PUNCT eurjchem-119 18 10     SPACE eurjchem-119 18 11 one‐photon one‐photon NOUN eurjchem-119 18 12     SPACE eurjchem-119 18 13 ( ( PUNCT eurjchem-119 18 14 blue blue ADJ eurjchem-119 18 15     SPACE eurjchem-119 18 16 arrow arrow NOUN eurjchem-119 18 17 , , PUNCT eurjchem-119 18 18     SPACE eurjchem-119 18 19 left leave VERB eurjchem-119 18 20 ) ) PUNCT eurjchem-119 18 21     SPACE eurjchem-119 18 22 and and CCONJ eurjchem-119 18 23     SPACE eurjchem-119 18 24 two‐photon two‐photon NOUN eurjchem-119 18 25     SPACE eurjchem-119 18 26 ( ( PUNCT eurjchem-119 18 27 red red ADJ eurjchem-119 18 28     SPACE eurjchem-119 18 29 arrow arrow NOUN eurjchem-119 18 30 , , PUNCT eurjchem-119 18 31     SPACE eurjchem-119 18 32 right right NOUN eurjchem-119 18 33 ) ) PUNCT eurjchem-119 18 34     SPACE eurjchem-119 18 35 initiated initiate VERB eurjchem-119 18 36     SPACE eurjchem-119 18 37 transitions transition NOUN eurjchem-119 18 38     SPACE eurjchem-119 18 39 between between ADP eurjchem-119 18 40     SPACE eurjchem-119 18 41 molecular molecular ADJ eurjchem-119 18 42     SPACE eurjchem-119 18 43 energy energy NOUN eurjchem-119 18 44     SPACE eurjchem-119 18 45 levels level NOUN eurjchem-119 18 46 . . PUNCT eurjchem-119 18 47     SPACE eurjchem-119 19 1 z z NOUN eurjchem-119 19 2     SPACE eurjchem-119 19 3 defines define NOUN eurjchem-119 19 4     SPACE eurjchem-119 19 5 direction direction NOUN eurjchem-119 19 6     SPACE eurjchem-119 19 7 of of ADP eurjchem-119 19 8     SPACE eurjchem-119 19 9 the the DET eurjchem-119 19 10     SPACE eurjchem-119 19 11 laser laser NOUN eurjchem-119 19 12     SPACE eurjchem-119 19 13 beam beam NOUN eurjchem-119 19 14 . . PUNCT eurjchem-119 19 15     SPACE eurjchem-119 20 1 regions region NOUN eurjchem-119 20 2     SPACE eurjchem-119 20 3 that that PRON eurjchem-119 20 4     SPACE eurjchem-119 20 5 are be AUX eurjchem-119 20 6     SPACE eurjchem-119 20 7 appreciably appreciably ADV eurjchem-119 20 8     SPACE eurjchem-119 20 9 excited excited ADJ eurjchem-119 20 10     SPACE eurjchem-119 20 11 are be AUX eurjchem-119 20 12     SPACE eurjchem-119 20 13 shown show VERB eurjchem-119 20 14     SPACE eurjchem-119 20 15 in in ADP eurjchem-119 20 16     SPACE eurjchem-119 20 17 green green NOUN eurjchem-119 20 18 . . PUNCT eurjchem-119 20 19     SPACE eurjchem-119 20 20 2pa‐related 2pa‐relate VERB eurjchem-119 20 21     SPACE eurjchem-119 20 22 processes process NOUN eurjchem-119 20 23     SPACE eurjchem-119 20 24 are be AUX eurjchem-119 20 25     SPACE eurjchem-119 20 26 more more ADV eurjchem-119 20 27     SPACE eurjchem-119 20 28 localized localize VERB eurjchem-119 20 29     SPACE eurjchem-119 20 30 in in ADP eurjchem-119 20 31     SPACE eurjchem-119 20 32 space space NOUN eurjchem-119 20 33 . . PUNCT eurjchem-119 20 34     SPACE eurjchem-119 20 35 two‐photon two‐photon NOUN eurjchem-119 20 36     SPACE eurjchem-119 20 37 absorption absorption NOUN eurjchem-119 20 38     SPACE eurjchem-119 20 39 ( ( PUNCT eurjchem-119 20 40 2pa 2pa ADJ eurjchem-119 20 41 ) ) PUNCT eurjchem-119 20 42     SPACE eurjchem-119 20 43 is be AUX eurjchem-119 20 44     SPACE eurjchem-119 20 45 a a DET eurjchem-119 20 46     SPACE eurjchem-119 20 47 nonlinear nonlinear ADJ eurjchem-119 20 48     SPACE eurjchem-119 20 49 optical optical ADJ eurjchem-119 20 50     SPACE eurjchem-119 20 51 process process NOUN eurjchem-119 20 52     SPACE eurjchem-119 20 53 in in ADP eurjchem-119 20 54     SPACE eurjchem-119 20 55 which which DET eurjchem-119 20 56     SPACE eurjchem-119 20 57 chromophores chromophore NOUN eurjchem-119 20 58 , , PUNCT eurjchem-119 20 59     SPACE eurjchem-119 20 60 that that PRON eurjchem-119 20 61     SPACE eurjchem-119 20 62 would would AUX eurjchem-119 20 63     SPACE eurjchem-119 20 64 normally normally ADV eurjchem-119 20 65     SPACE eurjchem-119 20 66 be be AUX eurjchem-119 20 67     SPACE eurjchem-119 20 68 excited excited ADJ eurjchem-119 20 69     SPACE eurjchem-119 20 70 by by ADP eurjchem-119 20 71     SPACE eurjchem-119 20 72 a a DET eurjchem-119 20 73     SPACE eurjchem-119 20 74 single single ADJ eurjchem-119 20 75     SPACE eurjchem-119 20 76 photon photon NOUN eurjchem-119 20 77     SPACE eurjchem-119 20 78 ( ( PUNCT eurjchem-119 20 79 1pa 1pa NOUN eurjchem-119 20 80 ) ) PUNCT eurjchem-119 20 81     SPACE eurjchem-119 20 82 of of ADP eurjchem-119 20 83     SPACE eurjchem-119 20 84 ultraviolet ultraviolet NOUN eurjchem-119 20 85     SPACE eurjchem-119 20 86 light light NOUN eurjchem-119 20 87     SPACE eurjchem-119 20 88 are be AUX eurjchem-119 20 89     SPACE eurjchem-119 20 90 excited excited ADJ eurjchem-119 20 91     SPACE eurjchem-119 20 92 by by ADP eurjchem-119 20 93     SPACE eurjchem-119 20 94 two two NUM eurjchem-119 20 95     SPACE eurjchem-119 20 96 photons photon NOUN eurjchem-119 20 97     SPACE eurjchem-119 20 98 of of ADP eurjchem-119 20 99     SPACE eurjchem-119 20 100 near‐infrared near‐infrared ADJ eurjchem-119 20 101     SPACE eurjchem-119 20 102 wavelengths wavelength NOUN eurjchem-119 20 103     SPACE eurjchem-119 20 104 ( ( PUNCT eurjchem-119 20 105 figure figure NOUN eurjchem-119 20 106     SPACE eurjchem-119 20 107 1 1 NUM eurjchem-119 20 108 ) ) PUNCT eurjchem-119 20 109 . . PUNCT eurjchem-119 20 110     SPACE eurjchem-119 21 1 the the DET eurjchem-119 21 2     SPACE eurjchem-119 21 3 probability probability NOUN eurjchem-119 21 4     SPACE eurjchem-119 21 5 of of ADP eurjchem-119 21 6     SPACE eurjchem-119 21 7 2pa 2pa NOUN eurjchem-119 21 8     SPACE eurjchem-119 21 9 is be AUX eurjchem-119 21 10     SPACE eurjchem-119 21 11 quadratically quadratically ADV eurjchem-119 21 12     SPACE eurjchem-119 21 13 dependent dependent ADJ eurjchem-119 21 14     SPACE eurjchem-119 21 15 on on ADP eurjchem-119 21 16     SPACE eurjchem-119 21 17 intensity intensity NOUN eurjchem-119 21 18     SPACE eurjchem-119 21 19 of of ADP eurjchem-119 21 20     SPACE eurjchem-119 21 21 the the DET eurjchem-119 21 22     SPACE eurjchem-119 21 23 incident incident NOUN eurjchem-119 21 24     SPACE eurjchem-119 21 25 radiation radiation NOUN eurjchem-119 21 26 , , PUNCT eurjchem-119 21 27     SPACE eurjchem-119 21 28 which which PRON eurjchem-119 21 29     SPACE eurjchem-119 21 30 opens open VERB eurjchem-119 21 31     SPACE eurjchem-119 21 32 a a DET eurjchem-119 21 33     SPACE eurjchem-119 21 34 possibility possibility NOUN eurjchem-119 21 35     SPACE eurjchem-119 21 36 of of ADP eurjchem-119 21 37     SPACE eurjchem-119 21 38 spatial spatial ADJ eurjchem-119 21 39     SPACE eurjchem-119 21 40 localization localization NOUN eurjchem-119 21 41 . . PUNCT eurjchem-119 21 42     SPACE eurjchem-119 22 1 a a DET eurjchem-119 22 2     SPACE eurjchem-119 22 3 longer long ADJ eurjchem-119 22 4     SPACE eurjchem-119 22 5 wavelength wavelength NOUN eurjchem-119 22 6     SPACE eurjchem-119 22 7 provides provide VERB eurjchem-119 22 8     SPACE eurjchem-119 22 9 a a DET eurjchem-119 22 10     SPACE eurjchem-119 22 11 better well ADJ eurjchem-119 22 12     SPACE eurjchem-119 22 13 penetration penetration NOUN eurjchem-119 22 14     SPACE eurjchem-119 22 15 in in ADP eurjchem-119 22 16     SPACE eurjchem-119 22 17 absorbing absorbing NOUN eurjchem-119 22 18     SPACE eurjchem-119 22 19 or or CCONJ eurjchem-119 22 20     SPACE eurjchem-119 22 21 scattering scatter VERB eurjchem-119 22 22     SPACE eurjchem-119 22 23 media medium NOUN eurjchem-119 22 24 , , PUNCT eurjchem-119 22 25     SPACE eurjchem-119 22 26 and and CCONJ eurjchem-119 22 27     SPACE eurjchem-119 22 28 the the DET eurjchem-119 22 29     SPACE eurjchem-119 22 30 quadratic quadratic ADJ eurjchem-119 22 31     SPACE eurjchem-119 22 32 dependence dependence NOUN eurjchem-119 22 33     SPACE eurjchem-119 22 34 of of ADP eurjchem-119 22 35     SPACE eurjchem-119 22 36 the the DET eurjchem-119 22 37     SPACE eurjchem-119 22 38 absorption absorption NOUN eurjchem-119 22 39     SPACE eurjchem-119 22 40 probability probability NOUN eurjchem-119 22 41     SPACE eurjchem-119 22 42 on on ADP eurjchem-119 22 43     SPACE eurjchem-119 22 44 the the DET eurjchem-119 22 45     SPACE eurjchem-119 22 46 light light ADJ eurjchem-119 22 47     SPACE eurjchem-119 22 48 intensity intensity NOUN eurjchem-119 22 49     SPACE eurjchem-119 22 50 allows allow VERB eurjchem-119 22 51     SPACE eurjchem-119 22 52 for for ADP eurjchem-119 22 53     SPACE eurjchem-119 22 54 high high ADJ eurjchem-119 22 55     SPACE eurjchem-119 22 56 3d 3d NUM eurjchem-119 22 57     SPACE eurjchem-119 22 58 spatial spatial ADJ eurjchem-119 22 59     SPACE eurjchem-119 22 60 selectivity selectivity NOUN eurjchem-119 22 61     SPACE eurjchem-119 22 62 through through ADP eurjchem-119 22 63     SPACE eurjchem-119 22 64 the the DET eurjchem-119 22 65     SPACE eurjchem-119 22 66 use use NOUN eurjchem-119 22 67     SPACE eurjchem-119 22 68 of of ADP eurjchem-119 22 69     SPACE eurjchem-119 22 70 a a DET eurjchem-119 22 71     SPACE eurjchem-119 22 72 tightly tightly ADV eurjchem-119 22 73     SPACE eurjchem-119 22 74 focused focused ADJ eurjchem-119 22 75     SPACE eurjchem-119 22 76 laser laser NOUN eurjchem-119 22 77     SPACE eurjchem-119 22 78 beam beam NOUN eurjchem-119 22 79 . . PUNCT eurjchem-119 22 80     SPACE eurjchem-119 23 1 under under ADP eurjchem-119 23 2     SPACE eurjchem-119 23 3 tight tight ADV eurjchem-119 23 4     SPACE eurjchem-119 23 5 focusing focus VERB eurjchem-119 23 6     SPACE eurjchem-119 23 7 conditions condition NOUN eurjchem-119 23 8 , , PUNCT eurjchem-119 23 9     SPACE eurjchem-119 23 10 the the DET eurjchem-119 23 11     SPACE eurjchem-119 23 12 absorption absorption NOUN eurjchem-119 23 13     SPACE eurjchem-119 23 14 is be AUX eurjchem-119 23 15     SPACE eurjchem-119 23 16 confined confine VERB eurjchem-119 23 17     SPACE eurjchem-119 23 18 at at ADP eurjchem-119 23 19     SPACE eurjchem-119 23 20 the the DET eurjchem-119 23 21     SPACE eurjchem-119 23 22 focus focus NOUN eurjchem-119 23 23     SPACE eurjchem-119 23 24 to to ADP eurjchem-119 23 25     SPACE eurjchem-119 23 26 a a DET eurjchem-119 23 27     SPACE eurjchem-119 23 28 volume volume NOUN eurjchem-119 23 29     SPACE eurjchem-119 23 30 of of ADP eurjchem-119 23 31     SPACE eurjchem-119 23 32 order order NOUN eurjchem-119 23 33     SPACE eurjchem-119 23 34 3 3 NOUN eurjchem-119 23 35     SPACE eurjchem-119 23 36 ( ( PUNCT eurjchem-119 23 37 where where SCONJ eurjchem-119 23 38     SPACE eurjchem-119 23 39   X eurjchem-119 23 40     SPACE eurjchem-119 23 41 is be AUX eurjchem-119 23 42     SPACE eurjchem-119 23 43 the the DET eurjchem-119 23 44     SPACE eurjchem-119 23 45 laser laser NOUN eurjchem-119 23 46     SPACE eurjchem-119 23 47 wavelength wavelength NOUN eurjchem-119 23 48 ) ) PUNCT eurjchem-119 23 49 , , PUNCT eurjchem-119 23 50     SPACE eurjchem-119 23 51 and and CCONJ eurjchem-119 23 52     SPACE eurjchem-119 23 53 any any DET eurjchem-119 23 54     SPACE eurjchem-119 23 55 subsequent subsequent ADJ eurjchem-119 23 56     SPACE eurjchem-119 23 57 process process NOUN eurjchem-119 23 58 , , PUNCT eurjchem-119 23 59     SPACE eurjchem-119 23 60 such such ADJ eurjchem-119 23 61     SPACE eurjchem-119 23 62 as as ADP eurjchem-119 23 63     SPACE eurjchem-119 23 64 fluorescence fluorescence NOUN eurjchem-119 23 65     SPACE eurjchem-119 23 66 or or CCONJ eurjchem-119 23 67     SPACE eurjchem-119 23 68 photoinduced photoinduce VERB eurjchem-119 23 69     SPACE eurjchem-119 23 70 chemical chemical NOUN eurjchem-119 23 71     SPACE eurjchem-119 23 72 reactions reaction NOUN eurjchem-119 23 73 , , PUNCT eurjchem-119 23 74     SPACE eurjchem-119 23 75 is be AUX eurjchem-119 23 76     SPACE eurjchem-119 23 77 localized localize VERB eurjchem-119 23 78     SPACE eurjchem-119 23 79 in in ADP eurjchem-119 23 80     SPACE eurjchem-119 23 81 this this DET eurjchem-119 23 82     SPACE eurjchem-119 23 83 small small ADJ eurjchem-119 23 84     SPACE eurjchem-119 23 85 volume volume NOUN eurjchem-119 23 86 . . PUNCT eurjchem-119 23 87     SPACE eurjchem-119 24 1 a a DET eurjchem-119 24 2     SPACE eurjchem-119 24 3 number number NOUN eurjchem-119 24 4     SPACE eurjchem-119 24 5 of of ADP eurjchem-119 24 6     SPACE eurjchem-119 24 7 molecular molecular ADJ eurjchem-119 24 8     SPACE eurjchem-119 24 9 structures structure NOUN eurjchem-119 24 10     SPACE eurjchem-119 24 11 were be AUX eurjchem-119 24 12     SPACE eurjchem-119 24 13 designed design VERB eurjchem-119 24 14         SPACE eurjchem-119 24 15 as as SCONJ eurjchem-119 24 16     SPACE eurjchem-119 24 17 candidates candidate NOUN eurjchem-119 24 18     SPACE eurjchem-119 24 19 for for ADP eurjchem-119 24 20     SPACE eurjchem-119 24 21 2pa 2pa NOUN eurjchem-119 24 22     SPACE eurjchem-119 24 23 initiated initiate VERB eurjchem-119 24 24     SPACE eurjchem-119 24 25 photochromic photochromic ADJ eurjchem-119 24 26     SPACE eurjchem-119 24 27 materials material NOUN eurjchem-119 24 28     SPACE eurjchem-119 25 1 [ [ X eurjchem-119 25 2 7 7 NUM eurjchem-119 25 3 ] ] PUNCT eurjchem-119 25 4 , , PUNCT eurjchem-119 25 5         SPACE eurjchem-119 25 6 but but CCONJ eurjchem-119 25 7     SPACE eurjchem-119 25 8 were be AUX eurjchem-119 25 9     SPACE eurjchem-119 25 10 found find VERB eurjchem-119 25 11     SPACE eurjchem-119 25 12 to to PART eurjchem-119 25 13     SPACE eurjchem-119 25 14 have have VERB eurjchem-119 25 15     SPACE eurjchem-119 25 16 insufficient insufficient ADJ eurjchem-119 25 17     SPACE eurjchem-119 25 18 2pa 2pa ADJ eurjchem-119 25 19     SPACE eurjchem-119 25 20 cross‐sections cross‐section NOUN eurjchem-119 25 21 . . PUNCT eurjchem-119 25 22     SPACE eurjchem-119 25 23 a a DET eurjchem-119 25 24     SPACE eurjchem-119 25 25 functioning function VERB eurjchem-119 25 26     SPACE eurjchem-119 25 27 2pa 2pa ADJ eurjchem-119 25 28     SPACE eurjchem-119 25 29 based base VERB eurjchem-119 25 30     SPACE eurjchem-119 25 31 3d 3d NUM eurjchem-119 25 32     SPACE eurjchem-119 25 33 optical optical ADJ eurjchem-119 25 34     SPACE eurjchem-119 25 35 storage storage NOUN eurjchem-119 25 36     SPACE eurjchem-119 25 37 system system NOUN eurjchem-119 25 38     SPACE eurjchem-119 25 39 was be AUX eurjchem-119 25 40     SPACE eurjchem-119 25 41 reported report VERB eurjchem-119 25 42     SPACE eurjchem-119 25 43 recently recently ADV eurjchem-119 25 44     SPACE eurjchem-119 25 45 [ [ X eurjchem-119 25 46 8 8 NUM eurjchem-119 25 47 ] ] PUNCT eurjchem-119 25 48 . . PUNCT eurjchem-119 25 49     SPACE eurjchem-119 26 1 it it PRON eurjchem-119 26 2     SPACE eurjchem-119 26 3 offered offer VERB eurjchem-119 26 4     SPACE eurjchem-119 26 5 an an DET eurjchem-119 26 6     SPACE eurjchem-119 26 7 interlayer interlayer NOUN eurjchem-119 26 8     SPACE eurjchem-119 26 9 separation separation NOUN eurjchem-119 26 10     SPACE eurjchem-119 26 11 of of ADP eurjchem-119 26 12     SPACE eurjchem-119 26 13 5 5 NUM eurjchem-119 26 14     SPACE eurjchem-119 26 15 µm µm NOUN eurjchem-119 26 16     SPACE eurjchem-119 26 17 and and CCONJ eurjchem-119 26 18     SPACE eurjchem-119 26 19 depth depth NOUN eurjchem-119 26 20     SPACE eurjchem-119 26 21 of of ADP eurjchem-119 26 22     SPACE eurjchem-119 26 23 up up ADP eurjchem-119 26 24     SPACE eurjchem-119 26 25 to to ADP eurjchem-119 26 26     SPACE eurjchem-119 26 27 600 600 NUM eurjchem-119 26 28     SPACE eurjchem-119 26 29 µm µm NOUN eurjchem-119 26 30 . . PUNCT eurjchem-119 26 31     SPACE eurjchem-119 26 32 however however ADV eurjchem-119 26 33 , , PUNCT eurjchem-119 26 34     SPACE eurjchem-119 26 35 the the DET eurjchem-119 26 36     SPACE eurjchem-119 26 37 diode diode NOUN eurjchem-119 26 38     SPACE eurjchem-119 26 39 laser laser NOUN eurjchem-119 26 40     SPACE eurjchem-119 26 41 commonly commonly ADV eurjchem-119 26 42     SPACE eurjchem-119 26 43 used use VERB eurjchem-119 26 44     SPACE eurjchem-119 26 45 in in ADP eurjchem-119 26 46     SPACE eurjchem-119 26 47 dvd dvd NOUN eurjchem-119 26 48     SPACE eurjchem-119 26 49 devices device NOUN eurjchem-119 26 50     SPACE eurjchem-119 26 51 was be AUX eurjchem-119 26 52     SPACE eurjchem-119 26 53 not not PART eurjchem-119 26 54     SPACE eurjchem-119 26 55 able able ADJ eurjchem-119 26 56     SPACE eurjchem-119 26 57 to to PART eurjchem-119 26 58     SPACE eurjchem-119 26 59 provide provide VERB eurjchem-119 26 60     SPACE eurjchem-119 26 61 sufficient sufficient ADJ eurjchem-119 26 62     SPACE eurjchem-119 26 63 intensity intensity NOUN eurjchem-119 26 64     SPACE eurjchem-119 26 65 to to PART eurjchem-119 26 66     SPACE eurjchem-119 26 67 record record NOUN eurjchem-119 26 68     SPACE eurjchem-119 26 69 information information NOUN eurjchem-119 26 70 , , PUNCT eurjchem-119 26 71     SPACE eurjchem-119 26 72 and and CCONJ eurjchem-119 26 73     SPACE eurjchem-119 26 74 a a DET eurjchem-119 26 75     SPACE eurjchem-119 26 76 higher‐power higher‐power NOUN eurjchem-119 26 77     SPACE eurjchem-119 26 78 solid‐state solid‐state NOUN eurjchem-119 26 79     SPACE eurjchem-119 26 80 laser laser NOUN eurjchem-119 26 81     SPACE eurjchem-119 26 82 was be AUX eurjchem-119 26 83     SPACE eurjchem-119 26 84 used use VERB eurjchem-119 26 85     SPACE eurjchem-119 26 86 for for ADP eurjchem-119 26 87     SPACE eurjchem-119 26 88 recording recording NOUN eurjchem-119 26 89 . . PUNCT eurjchem-119 26 90     SPACE eurjchem-119 26 91 thus thus ADV eurjchem-119 26 92 , , PUNCT eurjchem-119 26 93     SPACE eurjchem-119 26 94 design design NOUN eurjchem-119 26 95     SPACE eurjchem-119 26 96 of of ADP eurjchem-119 26 97     SPACE eurjchem-119 26 98 photochromic photochromic ADJ eurjchem-119 26 99     SPACE eurjchem-119 26 100 dyes dye NOUN eurjchem-119 26 101     SPACE eurjchem-119 26 102 with with ADP eurjchem-119 26 103     SPACE eurjchem-119 26 104 higher high ADJ eurjchem-119 26 105     SPACE eurjchem-119 26 106 2pa 2pa ADJ eurjchem-119 26 107     SPACE eurjchem-119 26 108 cross‐sections cross‐section NOUN eurjchem-119 26 109     SPACE eurjchem-119 26 110 and and CCONJ eurjchem-119 26 111     SPACE eurjchem-119 26 112 quantum quantum NOUN eurjchem-119 26 113     SPACE eurjchem-119 26 114 yields yield NOUN eurjchem-119 26 115     SPACE eurjchem-119 26 116 is be AUX eurjchem-119 26 117     SPACE eurjchem-119 26 118 vitally vitally ADV eurjchem-119 26 119     SPACE eurjchem-119 26 120 important important ADJ eurjchem-119 26 121     SPACE eurjchem-119 26 122 for for ADP eurjchem-119 26 123     SPACE eurjchem-119 26 124 practical practical ADJ eurjchem-119 26 125     SPACE eurjchem-119 26 126 applications application NOUN eurjchem-119 26 127 . . PUNCT eurjchem-119 26 128     SPACE eurjchem-119 27 1 the the DET eurjchem-119 27 2     SPACE eurjchem-119 27 3 engineering engineering NOUN eurjchem-119 27 4     SPACE eurjchem-119 27 5 of of ADP eurjchem-119 27 6     SPACE eurjchem-119 27 7 such such ADJ eurjchem-119 27 8     SPACE eurjchem-119 27 9 materials material NOUN eurjchem-119 27 10     SPACE eurjchem-119 27 11 is be AUX eurjchem-119 27 12     SPACE eurjchem-119 27 13 in in ADP eurjchem-119 27 14     SPACE eurjchem-119 27 15 need need NOUN eurjchem-119 27 16     SPACE eurjchem-119 27 17 of of ADP eurjchem-119 27 18     SPACE eurjchem-119 27 19 rational rational ADJ eurjchem-119 27 20     SPACE eurjchem-119 27 21 strategies strategy NOUN eurjchem-119 27 22     SPACE eurjchem-119 27 23 able able ADJ eurjchem-119 27 24     SPACE eurjchem-119 27 25 to to PART eurjchem-119 27 26     SPACE eurjchem-119 27 27 guide guide VERB eurjchem-119 27 28     SPACE eurjchem-119 27 29 the the DET eurjchem-119 27 30     SPACE eurjchem-119 27 31 progress progress NOUN eurjchem-119 27 32     SPACE eurjchem-119 27 33 in in ADP eurjchem-119 27 34     SPACE eurjchem-119 27 35 the the DET eurjchem-119 27 36     SPACE eurjchem-119 27 37 material material NOUN eurjchem-119 27 38     SPACE eurjchem-119 27 39 design design NOUN eurjchem-119 27 40 . . PUNCT eurjchem-119 27 41     SPACE eurjchem-119 28 1 there there PRON eurjchem-119 28 2     SPACE eurjchem-119 28 3 are be AUX eurjchem-119 28 4     SPACE eurjchem-119 28 5 two two NUM eurjchem-119 28 6     SPACE eurjchem-119 28 7 aspects aspect NOUN eurjchem-119 28 8     SPACE eurjchem-119 28 9 of of ADP eurjchem-119 28 10     SPACE eurjchem-119 28 11 this this DET eurjchem-119 28 12     SPACE eurjchem-119 28 13 rational rational ADJ eurjchem-119 28 14     SPACE eurjchem-119 28 15 strategy strategy NOUN eurjchem-119 28 16 : : PUNCT eurjchem-119 28 17     SPACE eurjchem-119 28 18 prediction prediction NOUN eurjchem-119 28 19     SPACE eurjchem-119 28 20 of of ADP eurjchem-119 28 21     SPACE eurjchem-119 28 22 the the DET eurjchem-119 28 23     SPACE eurjchem-119 28 24 two‐photon two‐photon NOUN eurjchem-119 28 25     SPACE eurjchem-119 28 26 absorption absorption NOUN eurjchem-119 28 27     SPACE eurjchem-119 28 28 cross‐sections cross‐section NOUN eurjchem-119 28 29     SPACE eurjchem-119 28 30 of of ADP eurjchem-119 28 31     SPACE eurjchem-119 28 32 a a DET eurjchem-119 28 33     SPACE eurjchem-119 28 34 candidate candidate NOUN eurjchem-119 28 35 , , PUNCT eurjchem-119 28 36     SPACE eurjchem-119 28 37 and and CCONJ eurjchem-119 28 38     SPACE eurjchem-119 28 39 prediction prediction NOUN eurjchem-119 28 40     SPACE eurjchem-119 28 41 of of ADP eurjchem-119 28 42     SPACE eurjchem-119 28 43 its its PRON eurjchem-119 28 44     SPACE eurjchem-119 28 45 photochemical photochemical ADJ eurjchem-119 28 46     SPACE eurjchem-119 28 47 reactivity reactivity NOUN eurjchem-119 28 48 . . PUNCT eurjchem-119 28 49     SPACE eurjchem-119 28 50 these these DET eurjchem-119 28 51     SPACE eurjchem-119 28 52 aspects aspect NOUN eurjchem-119 28 53     SPACE eurjchem-119 28 54 are be AUX eurjchem-119 28 55     SPACE eurjchem-119 28 56 described describe VERB eurjchem-119 28 57     SPACE eurjchem-119 28 58 in in ADP eurjchem-119 28 59     SPACE eurjchem-119 28 60 the the DET eurjchem-119 28 61     SPACE eurjchem-119 28 62 following follow VERB eurjchem-119 28 63     SPACE eurjchem-119 28 64 subsections subsection NOUN eurjchem-119 28 65     SPACE eurjchem-119 28 66 2 2 NUM eurjchem-119 28 67     SPACE eurjchem-119 28 68 and and CCONJ eurjchem-119 28 69     SPACE eurjchem-119 28 70 3 3 NUM eurjchem-119 28 71 . . PUNCT eurjchem-119 28 72     SPACE eurjchem-119 28 73 each each PRON eurjchem-119 28 74     SPACE eurjchem-119 28 75 of of ADP eurjchem-119 28 76     SPACE eurjchem-119 28 77 them they PRON eurjchem-119 28 78     SPACE eurjchem-119 28 79 includes include VERB eurjchem-119 28 80     SPACE eurjchem-119 28 81 a a DET eurjchem-119 28 82     SPACE eurjchem-119 28 83 theoretical theoretical ADJ eurjchem-119 28 84     SPACE eurjchem-119 28 85 background background NOUN eurjchem-119 28 86 , , PUNCT eurjchem-119 28 87     SPACE eurjchem-119 28 88 benchmark benchmark NOUN eurjchem-119 28 89     SPACE eurjchem-119 28 90 study study NOUN eurjchem-119 28 91     SPACE eurjchem-119 28 92 and and CCONJ eurjchem-119 28 93     SPACE eurjchem-119 28 94 relevant relevant ADJ eurjchem-119 28 95     SPACE eurjchem-119 28 96 applications application NOUN eurjchem-119 28 97 . . PUNCT eurjchem-119 28 98     SPACE eurjchem-119 29 1 the the DET eurjchem-119 29 2     SPACE eurjchem-119 29 3 final final ADJ eurjchem-119 29 4     SPACE eurjchem-119 29 5 subsection subsection NOUN eurjchem-119 29 6     SPACE eurjchem-119 29 7 suggests suggest VERB eurjchem-119 29 8     SPACE eurjchem-119 29 9 a a DET eurjchem-119 29 10     SPACE eurjchem-119 29 11 combination combination NOUN eurjchem-119 29 12     SPACE eurjchem-119 29 13 of of ADP eurjchem-119 29 14     SPACE eurjchem-119 29 15 methods method NOUN eurjchem-119 29 16     SPACE eurjchem-119 29 17 for for ADP eurjchem-119 29 18     SPACE eurjchem-119 29 19 the the DET eurjchem-119 29 20     SPACE eurjchem-119 29 21 rational rational ADJ eurjchem-119 29 22     SPACE eurjchem-119 29 23 design design NOUN eurjchem-119 29 24     SPACE eurjchem-119 29 25 of of ADP eurjchem-119 29 26     SPACE eurjchem-119 29 27 a a DET eurjchem-119 29 28     SPACE eurjchem-119 29 29 2pa 2pa NOUN eurjchem-119 29 30     SPACE eurjchem-119 29 31 initiated initiate VERB eurjchem-119 29 32     SPACE eurjchem-119 29 33 photochromic photochromic ADJ eurjchem-119 29 34     SPACE eurjchem-119 29 35 switch switch NOUN eurjchem-119 29 36 . . PUNCT eurjchem-119 29 37     SPACE eurjchem-119 29 38 computational computational ADJ eurjchem-119 29 39     SPACE eurjchem-119 29 40 photochemistry photochemistry NOUN eurjchem-119 29 41     SPACE eurjchem-119 29 42 offers offer VERB eurjchem-119 29 43     SPACE eurjchem-119 29 44 a a DET eurjchem-119 29 45     SPACE eurjchem-119 29 46 number number NOUN eurjchem-119 29 47     SPACE eurjchem-119 29 48 of of ADP eurjchem-119 29 49     SPACE eurjchem-119 29 50 theoretical theoretical ADJ eurjchem-119 29 51     SPACE eurjchem-119 29 52 methods method NOUN eurjchem-119 29 53     SPACE eurjchem-119 29 54 for for ADP eurjchem-119 29 55     SPACE eurjchem-119 29 56 investigation investigation NOUN eurjchem-119 29 57     SPACE eurjchem-119 29 58 of of ADP eurjchem-119 29 59     SPACE eurjchem-119 29 60 photochemical photochemical ADJ eurjchem-119 29 61     SPACE eurjchem-119 29 62 reaction reaction NOUN eurjchem-119 29 63     SPACE eurjchem-119 29 64 mechanisms mechanism NOUN eurjchem-119 29 65 . . PUNCT eurjchem-119 29 66     SPACE eurjchem-119 30 1 unlike unlike ADP eurjchem-119 30 2     SPACE eurjchem-119 30 3 thermally thermally ADV eurjchem-119 30 4     SPACE eurjchem-119 30 5 activated activate VERB eurjchem-119 30 6     SPACE eurjchem-119 30 7 chemical chemical NOUN eurjchem-119 30 8     SPACE eurjchem-119 30 9 reactions reaction NOUN eurjchem-119 30 10 , , PUNCT eurjchem-119 30 11     SPACE eurjchem-119 30 12 which which PRON eurjchem-119 30 13     SPACE eurjchem-119 30 14 take take VERB eurjchem-119 30 15     SPACE eurjchem-119 30 16 place place NOUN eurjchem-119 30 17     SPACE eurjchem-119 30 18 in in ADP eurjchem-119 30 19     SPACE eurjchem-119 30 20 the the DET eurjchem-119 30 21     SPACE eurjchem-119 30 22 ground ground NOUN eurjchem-119 30 23     SPACE eurjchem-119 30 24 electronic electronic ADJ eurjchem-119 30 25     SPACE eurjchem-119 30 26 state state NOUN eurjchem-119 30 27     SPACE eurjchem-119 30 28 ( ( PUNCT eurjchem-119 30 29 s0 s0 PROPN eurjchem-119 30 30 ) ) PUNCT eurjchem-119 30 31 , , PUNCT eurjchem-119 30 32     SPACE eurjchem-119 30 33 a a DET eurjchem-119 30 34     SPACE eurjchem-119 30 35 photochemical photochemical ADJ eurjchem-119 30 36     SPACE eurjchem-119 30 37 process process NOUN eurjchem-119 30 38     SPACE eurjchem-119 30 39 involves involve VERB eurjchem-119 30 40     SPACE eurjchem-119 30 41 the the PRON eurjchem-119 30 42     SPACE eurjchem-119 30 43 electronically electronically ADV eurjchem-119 30 44     SPACE eurjchem-119 30 45 excited excited ADJ eurjchem-119 30 46     SPACE eurjchem-119 30 47 state state NOUN eurjchem-119 30 48     SPACE eurjchem-119 30 49 ( ( PUNCT eurjchem-119 30 50 s1 s1 PROPN eurjchem-119 30 51 ) ) PUNCT eurjchem-119 30 52 . . PUNCT eurjchem-119 30 53     SPACE eurjchem-119 30 54 during during ADP eurjchem-119 30 55     SPACE eurjchem-119 30 56 this this DET eurjchem-119 30 57     SPACE eurjchem-119 30 58 process process NOUN eurjchem-119 30 59     SPACE eurjchem-119 30 60 the the DET eurjchem-119 30 61     SPACE eurjchem-119 30 62 reactive reactive NOUN eurjchem-119 30 63     SPACE eurjchem-119 30 64 system system NOUN eurjchem-119 30 65     SPACE eurjchem-119 30 66 is be AUX eurjchem-119 30 67     SPACE eurjchem-119 30 68 electronically electronically ADV eurjchem-119 30 69     SPACE eurjchem-119 30 70 excited excited ADJ eurjchem-119 30 71     SPACE eurjchem-119 30 72 from from ADP eurjchem-119 30 73     SPACE eurjchem-119 30 74 s0 s0 NOUN eurjchem-119 30 75     SPACE eurjchem-119 30 76 to to ADP eurjchem-119 30 77     SPACE eurjchem-119 30 78 s1 s1 NOUN eurjchem-119 30 79 , , PUNCT eurjchem-119 30 80     SPACE eurjchem-119 30 81 and and CCONJ eurjchem-119 30 82     SPACE eurjchem-119 30 83 after after ADP eurjchem-119 30 84     SPACE eurjchem-119 30 85 some some DET eurjchem-119 30 86     SPACE eurjchem-119 30 87 evolution evolution NOUN eurjchem-119 30 88     SPACE eurjchem-119 30 89 on on ADP eurjchem-119 30 90     SPACE eurjchem-119 30 91 the the DET eurjchem-119 30 92     SPACE eurjchem-119 30 93 upper upper ADJ eurjchem-119 30 94     SPACE eurjchem-119 30 95 potential potential ADJ eurjchem-119 30 96     SPACE eurjchem-119 30 97 energy energy NOUN eurjchem-119 30 98     SPACE eurjchem-119 30 99 surface surface NOUN eurjchem-119 30 100     SPACE eurjchem-119 30 101 ( ( PUNCT eurjchem-119 30 102 pes pe NOUN eurjchem-119 30 103 ) ) PUNCT eurjchem-119 30 104     SPACE eurjchem-119 30 105 decays decay NOUN eurjchem-119 30 106     SPACE eurjchem-119 30 107 back back ADV eurjchem-119 30 108     SPACE eurjchem-119 30 109 to to ADP eurjchem-119 30 110     SPACE eurjchem-119 30 111 the the DET eurjchem-119 30 112     SPACE eurjchem-119 30 113 ground ground NOUN eurjchem-119 30 114     SPACE eurjchem-119 30 115 state state NOUN eurjchem-119 30 116     SPACE eurjchem-119 30 117 in in ADP eurjchem-119 30 118     SPACE eurjchem-119 30 119 either either PRON eurjchem-119 30 120     SPACE eurjchem-119 30 121 product product NOUN eurjchem-119 30 122     SPACE eurjchem-119 30 123 or or CCONJ eurjchem-119 30 124     SPACE eurjchem-119 30 125 reactant reactant NOUN eurjchem-119 30 126     SPACE eurjchem-119 30 127 basin basin NOUN eurjchem-119 30 128     SPACE eurjchem-119 30 129 through through ADP eurjchem-119 30 130     SPACE eurjchem-119 30 131 conical conical NOUN eurjchem-119 30 132     SPACE eurjchem-119 30 133 intersections intersection NOUN eurjchem-119 30 134     SPACE eurjchem-119 30 135 ( ( PUNCT eurjchem-119 30 136 cix cix PROPN eurjchem-119 30 137 ) ) PUNCT eurjchem-119 30 138     SPACE eurjchem-119 31 1 [ [ X eurjchem-119 31 2 9 9 NUM eurjchem-119 31 3 ] ] PUNCT eurjchem-119 31 4 . . PUNCT eurjchem-119 31 5     SPACE eurjchem-119 31 6 while while SCONJ eurjchem-119 31 7     SPACE eurjchem-119 31 8 accurate accurate ADJ eurjchem-119 31 9     SPACE eurjchem-119 31 10 quantum quantum NOUN eurjchem-119 31 11     SPACE eurjchem-119 31 12 dynamics dynamic NOUN eurjchem-119 31 13     SPACE eurjchem-119 31 14 calculations calculation NOUN eurjchem-119 31 15     SPACE eurjchem-119 31 16 [ [ X eurjchem-119 31 17 10‐12 10‐12 NUM eurjchem-119 31 18 ] ] X eurjchem-119 31 19     SPACE eurjchem-119 31 20 for for ADP eurjchem-119 31 21     SPACE eurjchem-119 31 22 triatomic triatomic ADJ eurjchem-119 31 23     SPACE eurjchem-119 31 24 systems system NOUN eurjchem-119 31 25     SPACE eurjchem-119 31 26 with with ADP eurjchem-119 31 27     SPACE eurjchem-119 31 28 cix cix NOUN eurjchem-119 31 29     SPACE eurjchem-119 31 30 have have AUX eurjchem-119 31 31     SPACE eurjchem-119 31 32 been be AUX eurjchem-119 31 33     SPACE eurjchem-119 31 34 performed perform VERB eurjchem-119 31 35 , , PUNCT eurjchem-119 31 36     SPACE eurjchem-119 31 37 large large ADJ eurjchem-119 31 38     SPACE eurjchem-119 31 39 molecules molecule NOUN eurjchem-119 31 40     SPACE eurjchem-119 31 41 of of ADP eurjchem-119 31 42     SPACE eurjchem-119 31 43 practical practical ADJ eurjchem-119 31 44     SPACE eurjchem-119 31 45 interest interest NOUN eurjchem-119 31 46 , , PUNCT eurjchem-119 31 47     SPACE eurjchem-119 31 48 necessitate necessitate ADJ eurjchem-119 31 49     SPACE eurjchem-119 31 50 the the DET eurjchem-119 31 51     SPACE eurjchem-119 31 52 semi‐classical semi‐classical ADJ eurjchem-119 31 53     SPACE eurjchem-119 32 1 [ [ X eurjchem-119 32 2 12,13 12,13 NUM eurjchem-119 32 3 ] ] PUNCT eurjchem-119 32 4     SPACE eurjchem-119 32 5 approach approach NOUN eurjchem-119 32 6 . . PUNCT eurjchem-119 32 7     SPACE eurjchem-119 33 1 in in ADP eurjchem-119 33 2     SPACE eurjchem-119 33 3 this this DET eurjchem-119 33 4     SPACE eurjchem-119 33 5 approach approach NOUN eurjchem-119 33 6     SPACE eurjchem-119 33 7 adiabatic adiabatic ADJ eurjchem-119 33 8     SPACE eurjchem-119 33 9 surfaces surface NOUN eurjchem-119 33 10     SPACE eurjchem-119 33 11 are be AUX eurjchem-119 33 12     SPACE eurjchem-119 33 13 treated treat VERB eurjchem-119 33 14     SPACE eurjchem-119 33 15 classically classically ADV eurjchem-119 33 16 , , PUNCT eurjchem-119 33 17     SPACE eurjchem-119 33 18 while while SCONJ eurjchem-119 33 19     SPACE eurjchem-119 33 20 transitions transition NOUN eurjchem-119 33 21     SPACE eurjchem-119 33 22 between between ADP eurjchem-119 33 23     SPACE eurjchem-119 33 24 them they PRON eurjchem-119 33 25     SPACE eurjchem-119 33 26 estimated estimate VERB eurjchem-119 33 27     SPACE eurjchem-119 33 28 using use VERB eurjchem-119 33 29     SPACE eurjchem-119 33 30 quantum quantum NOUN eurjchem-119 33 31     SPACE eurjchem-119 33 32 mechanics mechanic NOUN eurjchem-119 33 33 . . PUNCT eurjchem-119 33 34     SPACE eurjchem-119 34 1 another another DET eurjchem-119 34 2     SPACE eurjchem-119 34 3 approximation approximation NOUN eurjchem-119 34 4     SPACE eurjchem-119 34 5 involves involve VERB eurjchem-119 34 6     SPACE eurjchem-119 34 7 reducing reduce VERB eurjchem-119 34 8     SPACE eurjchem-119 34 9 dimensionality dimensionality NOUN eurjchem-119 34 10     SPACE eurjchem-119 34 11 of of ADP eurjchem-119 34 12     SPACE eurjchem-119 34 13 the the DET eurjchem-119 34 14     SPACE eurjchem-119 34 15 system system NOUN eurjchem-119 34 16     SPACE eurjchem-119 34 17 to to ADP eurjchem-119 34 18     SPACE eurjchem-119 34 19 two two NUM eurjchem-119 34 20     SPACE eurjchem-119 34 21 degrees degree NOUN eurjchem-119 34 22     SPACE eurjchem-119 34 23 of of ADP eurjchem-119 34 24     SPACE eurjchem-119 34 25 freedom freedom NOUN eurjchem-119 34 26     SPACE eurjchem-119 34 27 and and CCONJ eurjchem-119 34 28     SPACE eurjchem-119 34 29 treating treat VERB eurjchem-119 34 30     SPACE eurjchem-119 34 31 the the DET eurjchem-119 34 32     SPACE eurjchem-119 34 33 resulting result VERB eurjchem-119 34 34     SPACE eurjchem-119 34 35 two‐dimensional two‐dimensional ADJ eurjchem-119 34 36     SPACE eurjchem-119 34 37 problem problem NOUN eurjchem-119 34 38     SPACE eurjchem-119 34 39 using use VERB eurjchem-119 34 40     SPACE eurjchem-119 34 41 wave wave NOUN eurjchem-119 34 42     SPACE eurjchem-119 34 43 packets packet NOUN eurjchem-119 34 44     SPACE eurjchem-119 34 45 [ [ X eurjchem-119 34 46 14 14 NUM eurjchem-119 34 47 ] ] PUNCT eurjchem-119 34 48 . . PUNCT eurjchem-119 34 49     SPACE eurjchem-119 34 50 further further ADJ eurjchem-119 34 51     SPACE eurjchem-119 34 52 simplification simplification NOUN eurjchem-119 34 53     SPACE eurjchem-119 34 54 is be AUX eurjchem-119 34 55     SPACE eurjchem-119 34 56 called call VERB eurjchem-119 34 57     SPACE eurjchem-119 34 58 pathway pathway NOUN eurjchem-119 34 59     SPACE eurjchem-119 34 60 approach approach NOUN eurjchem-119 34 61     SPACE eurjchem-119 35 1 [ [ X eurjchem-119 35 2 15 15 NUM eurjchem-119 35 3 ] ] PUNCT eurjchem-119 35 4 . . PUNCT eurjchem-119 35 5     SPACE eurjchem-119 35 6 instead instead ADV eurjchem-119 35 7     SPACE eurjchem-119 35 8 of of ADP eurjchem-119 35 9     SPACE eurjchem-119 35 10 entire entire ADJ eurjchem-119 35 11     SPACE eurjchem-119 35 12 pes pe NOUN eurjchem-119 35 13 , , PUNCT eurjchem-119 35 14     SPACE eurjchem-119 35 15 it it PRON eurjchem-119 35 16     SPACE eurjchem-119 35 17 considers consider VERB eurjchem-119 35 18     SPACE eurjchem-119 35 19 a a DET eurjchem-119 35 20     SPACE eurjchem-119 35 21 minimum minimum ADJ eurjchem-119 35 22     SPACE eurjchem-119 35 23 energy energy NOUN eurjchem-119 35 24     SPACE eurjchem-119 35 25 path path NOUN eurjchem-119 35 26     SPACE eurjchem-119 36 1 [ [ X eurjchem-119 36 2 16 16 NUM eurjchem-119 36 3 ] ] X eurjchem-119 36 4 , , PUNCT eurjchem-119 36 5     SPACE eurjchem-119 36 6 which which PRON eurjchem-119 36 7     SPACE eurjchem-119 36 8 is be AUX eurjchem-119 36 9     SPACE eurjchem-119 36 10 followed follow VERB eurjchem-119 36 11     SPACE eurjchem-119 36 12 by by ADP eurjchem-119 36 13     SPACE eurjchem-119 36 14 the the DET eurjchem-119 36 15     SPACE eurjchem-119 36 16 center center NOUN eurjchem-119 36 17     SPACE eurjchem-119 36 18 of of ADP eurjchem-119 36 19     SPACE eurjchem-119 36 20 the the DET eurjchem-119 36 21     SPACE eurjchem-119 36 22 wavepacket wavepacket NOUN eurjchem-119 36 23     SPACE eurjchem-119 37 1 [ [ X eurjchem-119 37 2 17 17 NUM eurjchem-119 37 3 ] ] PUNCT eurjchem-119 37 4 . . PUNCT eurjchem-119 37 5     SPACE eurjchem-119 37 6 this this DET eurjchem-119 37 7     SPACE eurjchem-119 37 8 approach approach NOUN eurjchem-119 37 9     SPACE eurjchem-119 37 10 is be AUX eurjchem-119 37 11     SPACE eurjchem-119 37 12 focused focused ADJ eurjchem-119 37 13     SPACE eurjchem-119 37 14 on on ADP eurjchem-119 37 15     SPACE eurjchem-119 37 16 local local ADJ eurjchem-119 37 17     SPACE eurjchem-119 37 18 properties property NOUN eurjchem-119 37 19     SPACE eurjchem-119 37 20 of of ADP eurjchem-119 37 21     SPACE eurjchem-119 37 22 the the DET eurjchem-119 37 23     SPACE eurjchem-119 37 24 pes pe NOUN eurjchem-119 37 25 , , PUNCT eurjchem-119 37 26     SPACE eurjchem-119 37 27 such such ADJ eurjchem-119 37 28     SPACE eurjchem-119 37 29 as as ADP eurjchem-119 37 30     SPACE eurjchem-119 37 31 minima minima PROPN eurjchem-119 37 32 , , PUNCT eurjchem-119 37 33     SPACE eurjchem-119 37 34 barriers barrier NOUN eurjchem-119 37 35 , , PUNCT eurjchem-119 37 36     SPACE eurjchem-119 37 37 and and CCONJ eurjchem-119 37 38     SPACE eurjchem-119 37 39 slopes slope NOUN eurjchem-119 37 40 . . PUNCT eurjchem-119 37 41     SPACE eurjchem-119 37 42 in in ADP eurjchem-119 37 43     SPACE eurjchem-119 37 44 this this DET eurjchem-119 37 45     SPACE eurjchem-119 37 46 pathway pathway NOUN eurjchem-119 37 47     SPACE eurjchem-119 37 48 approach approach NOUN eurjchem-119 37 49 , , PUNCT eurjchem-119 37 50     SPACE eurjchem-119 37 51 cix cix PROPN eurjchem-119 37 52     SPACE eurjchem-119 37 53 serves serve VERB eurjchem-119 37 54     SPACE eurjchem-119 37 55 as as ADP eurjchem-119 37 56     SPACE eurjchem-119 37 57 a a DET eurjchem-119 37 58     SPACE eurjchem-119 37 59 funnel funnel NOUN eurjchem-119 37 60 , , PUNCT eurjchem-119 37 61     SPACE eurjchem-119 37 62 which which PRON eurjchem-119 37 63     SPACE eurjchem-119 37 64 delivers deliver VERB eurjchem-119 37 65     SPACE eurjchem-119 37 66 the the DET eurjchem-119 37 67     SPACE eurjchem-119 37 68 excited excited ADJ eurjchem-119 37 69     SPACE eurjchem-119 37 70 state state NOUN eurjchem-119 37 71     SPACE eurjchem-119 37 72 intermediate intermediate ADJ eurjchem-119 37 73     SPACE eurjchem-119 37 74 to to ADP eurjchem-119 37 75     SPACE eurjchem-119 37 76 the the DET eurjchem-119 37 77     SPACE eurjchem-119 37 78 ground ground NOUN eurjchem-119 37 79     SPACE eurjchem-119 37 80 state state NOUN eurjchem-119 37 81     SPACE eurjchem-119 37 82 reactant reactant NOUN eurjchem-119 37 83     SPACE eurjchem-119 37 84 or or CCONJ eurjchem-119 37 85     SPACE eurjchem-119 37 86 the the DET eurjchem-119 37 87     SPACE eurjchem-119 37 88 product product NOUN eurjchem-119 37 89 , , PUNCT eurjchem-119 37 90     SPACE eurjchem-119 37 91 so so ADV eurjchem-119 37 92     SPACE eurjchem-119 37 93 that that SCONJ eurjchem-119 37 94     SPACE eurjchem-119 37 95 quantum quantum NOUN eurjchem-119 37 96     SPACE eurjchem-119 37 97 yield yield NOUN eurjchem-119 37 98     SPACE eurjchem-119 37 99 is be AUX eurjchem-119 37 100     SPACE eurjchem-119 37 101 largely largely ADV eurjchem-119 37 102     SPACE eurjchem-119 37 103 determined determine VERB eurjchem-119 37 104     SPACE eurjchem-119 37 105 there there ADV eurjchem-119 37 106     SPACE eurjchem-119 38 1 [ [ X eurjchem-119 38 2 18 18 NUM eurjchem-119 38 3 ] ] PUNCT eurjchem-119 38 4 . . PUNCT eurjchem-119 38 5     SPACE eurjchem-119 38 6 it it PRON eurjchem-119 38 7     SPACE eurjchem-119 38 8 has have AUX eurjchem-119 38 9     SPACE eurjchem-119 38 10 been be AUX eurjchem-119 38 11     SPACE eurjchem-119 38 12 found find VERB eurjchem-119 38 13     SPACE eurjchem-119 38 14 very very ADV eurjchem-119 38 15     SPACE eurjchem-119 38 16 useful useful ADJ eurjchem-119 38 17     SPACE eurjchem-119 38 18 for for ADP eurjchem-119 38 19     SPACE eurjchem-119 38 20 qualitative qualitative NOUN eurjchem-119 38 21     SPACE eurjchem-119 38 22 analysis analysis NOUN eurjchem-119 38 23     SPACE eurjchem-119 38 24 of of ADP eurjchem-119 38 25     SPACE eurjchem-119 38 26 the the DET eurjchem-119 38 27     SPACE eurjchem-119 38 28 reaction reaction NOUN eurjchem-119 38 29     SPACE eurjchem-119 38 30 mechanisms mechanism NOUN eurjchem-119 38 31 , , PUNCT eurjchem-119 38 32     SPACE eurjchem-119 38 33 prediction prediction NOUN eurjchem-119 38 34     SPACE eurjchem-119 38 35 of of ADP eurjchem-119 38 36     SPACE eurjchem-119 38 37 photoproducts photoproduct NOUN eurjchem-119 38 38 , , PUNCT eurjchem-119 38 39     SPACE eurjchem-119 38 40 and and CCONJ eurjchem-119 38 41     SPACE eurjchem-119 38 42 rationalization rationalization NOUN eurjchem-119 38 43     SPACE eurjchem-119 38 44 of of ADP eurjchem-119 38 45     SPACE eurjchem-119 38 46 experimental experimental ADJ eurjchem-119 38 47     SPACE eurjchem-119 38 48 excited excited ADJ eurjchem-119 38 49     SPACE eurjchem-119 38 50 state state NOUN eurjchem-119 38 51     SPACE eurjchem-119 38 52 lifetimes lifetime NOUN eurjchem-119 38 53 , , PUNCT eurjchem-119 38 54     SPACE eurjchem-119 38 55 quantum quantum NOUN eurjchem-119 38 56     SPACE eurjchem-119 38 57 yields yield NOUN eurjchem-119 38 58 , , PUNCT eurjchem-119 38 59     SPACE eurjchem-119 38 60 absorption absorption NOUN eurjchem-119 38 61     SPACE eurjchem-119 38 62 and and CCONJ eurjchem-119 38 63     SPACE eurjchem-119 38 64 emission emission NOUN eurjchem-119 38 65     SPACE eurjchem-119 38 66 spectra spectra NOUN eurjchem-119 38 67     SPACE eurjchem-119 39 1 [ [ X eurjchem-119 39 2 19,20 19,20 NOUN eurjchem-119 39 3 ] ] PUNCT eurjchem-119 39 4 . . PUNCT eurjchem-119 39 5     SPACE eurjchem-119 40 1 a a DET eurjchem-119 40 2     SPACE eurjchem-119 40 3 number number NOUN eurjchem-119 40 4     SPACE eurjchem-119 40 5 of of ADP eurjchem-119 40 6     SPACE eurjchem-119 40 7 computational computational ADJ eurjchem-119 40 8     SPACE eurjchem-119 40 9 tools tool NOUN eurjchem-119 40 10     SPACE eurjchem-119 40 11 have have AUX eurjchem-119 40 12     SPACE eurjchem-119 40 13 been be AUX eurjchem-119 40 14     SPACE eurjchem-119 40 15 developed develop VERB eurjchem-119 40 16     SPACE eurjchem-119 40 17 to to PART eurjchem-119 40 18     SPACE eurjchem-119 40 19 predict predict VERB eurjchem-119 40 20     SPACE eurjchem-119 40 21 the the DET eurjchem-119 40 22     SPACE eurjchem-119 40 23 pes pe NOUN eurjchem-119 40 24     SPACE eurjchem-119 41 1 [ [ X eurjchem-119 41 2 18,21,22 18,21,22 NUM eurjchem-119 41 3 ] ] X eurjchem-119 41 4 . . PUNCT eurjchem-119 41 5     SPACE eurjchem-119 41 6 most most ADJ eurjchem-119 41 7     SPACE eurjchem-119 41 8 of of ADP eurjchem-119 41 9     SPACE eurjchem-119 41 10 them they PRON eurjchem-119 41 11     SPACE eurjchem-119 41 12 are be AUX eurjchem-119 41 13     SPACE eurjchem-119 41 14 based base VERB eurjchem-119 41 15     SPACE eurjchem-119 41 16 on on ADP eurjchem-119 41 17     SPACE eurjchem-119 41 18 the the DET eurjchem-119 41 19     SPACE eurjchem-119 41 20 complete complete ADJ eurjchem-119 41 21     SPACE eurjchem-119 41 22 active active ADJ eurjchem-119 41 23     SPACE eurjchem-119 41 24 space space NOUN eurjchem-119 41 25     SPACE eurjchem-119 41 26 ( ( PUNCT eurjchem-119 41 27 cas cas PROPN eurjchem-119 41 28 ) ) PUNCT eurjchem-119 41 29     SPACE eurjchem-119 41 30 method method NOUN eurjchem-119 41 31 , , PUNCT eurjchem-119 41 32     SPACE eurjchem-119 41 33 where where SCONJ eurjchem-119 41 34     SPACE eurjchem-119 41 35 molecular molecular ADJ eurjchem-119 41 36     SPACE eurjchem-119 41 37 orbitals orbital NOUN eurjchem-119 41 38     SPACE eurjchem-119 41 39 are be AUX eurjchem-119 41 40     SPACE eurjchem-119 41 41 determined determine VERB eurjchem-119 41 42     SPACE eurjchem-119 41 43 self‐consistently self‐consistently ADV eurjchem-119 41 44     SPACE eurjchem-119 41 45 within within ADP eurjchem-119 41 46     SPACE eurjchem-119 41 47 a a DET eurjchem-119 41 48     SPACE eurjchem-119 41 49 multiconfigurational multiconfigurational ADJ eurjchem-119 41 50     SPACE eurjchem-119 41 51 ansatz ansatz ADJ eurjchem-119 41 52     SPACE eurjchem-119 41 53 ( ( PUNCT eurjchem-119 41 54 full full ADJ eurjchem-119 41 55     SPACE eurjchem-119 41 56 configuration configuration NOUN eurjchem-119 41 57     SPACE eurjchem-119 41 58 interactions interaction NOUN eurjchem-119 41 59     SPACE eurjchem-119 41 60 in in ADP eurjchem-119 41 61     SPACE eurjchem-119 41 62 a a DET eurjchem-119 41 63     SPACE eurjchem-119 41 64 limited limited ADJ eurjchem-119 41 65     SPACE eurjchem-119 41 66 orbital orbital ADJ eurjchem-119 41 67     SPACE eurjchem-119 41 68 space space NOUN eurjchem-119 41 69 ) ) PUNCT eurjchem-119 41 70 . . PUNCT eurjchem-119 41 71     SPACE eurjchem-119 42 1 while while SCONJ eurjchem-119 42 2     SPACE eurjchem-119 42 3 this this DET eurjchem-119 42 4     SPACE eurjchem-119 42 5 method method NOUN eurjchem-119 42 6     SPACE eurjchem-119 42 7 yields yield NOUN eurjchem-119 42 8     SPACE eurjchem-119 42 9 acceptable acceptable ADJ eurjchem-119 42 10     SPACE eurjchem-119 42 11 molecular molecular ADJ eurjchem-119 42 12     SPACE eurjchem-119 42 13 geometries geometry NOUN eurjchem-119 42 14 , , PUNCT eurjchem-119 42 15     SPACE eurjchem-119 42 16 the the DET eurjchem-119 42 17     SPACE eurjchem-119 42 18 account account NOUN eurjchem-119 42 19     SPACE eurjchem-119 42 20 for for ADP eurjchem-119 42 21     SPACE eurjchem-119 42 22 dynamic dynamic ADJ eurjchem-119 42 23     SPACE eurjchem-119 42 24 electron electron NOUN eurjchem-119 42 25     SPACE eurjchem-119 42 26 correlation correlation NOUN eurjchem-119 42 27     SPACE eurjchem-119 42 28 is be AUX eurjchem-119 42 29     SPACE eurjchem-119 42 30 required require VERB eurjchem-119 42 31     SPACE eurjchem-119 42 32 for for ADP eurjchem-119 42 33     SPACE eurjchem-119 42 34 accurate accurate ADJ eurjchem-119 42 35     SPACE eurjchem-119 42 36 energy energy NOUN eurjchem-119 42 37     SPACE eurjchem-119 42 38 predictions prediction NOUN eurjchem-119 42 39 , , PUNCT eurjchem-119 42 40     SPACE eurjchem-119 42 41 and and CCONJ eurjchem-119 42 42     SPACE eurjchem-119 42 43 is be AUX eurjchem-119 42 44     SPACE eurjchem-119 42 45 typically typically ADV eurjchem-119 42 46     SPACE eurjchem-119 42 47 accomplished accomplish VERB eurjchem-119 42 48     SPACE eurjchem-119 42 49 by by ADP eurjchem-119 42 50     SPACE eurjchem-119 42 51 the the DET eurjchem-119 42 52     SPACE eurjchem-119 42 53 multireference multireference NOUN eurjchem-119 42 54     SPACE eurjchem-119 42 55 configuration configuration NOUN eurjchem-119 42 56     SPACE eurjchem-119 42 57 interaction interaction NOUN eurjchem-119 42 58     SPACE eurjchem-119 42 59 or or CCONJ eurjchem-119 42 60     SPACE eurjchem-119 42 61 perturbation perturbation NOUN eurjchem-119 42 62     SPACE eurjchem-119 42 63 theory theory NOUN eurjchem-119 42 64     SPACE eurjchem-119 42 65 treatment treatment NOUN eurjchem-119 42 66 . . PUNCT eurjchem-119 42 67     SPACE eurjchem-119 43 1 these these DET eurjchem-119 43 2     SPACE eurjchem-119 43 3 methods method NOUN eurjchem-119 43 4     SPACE eurjchem-119 43 5 are be AUX eurjchem-119 43 6     SPACE eurjchem-119 43 7 computationally computationally ADV eurjchem-119 43 8     SPACE eurjchem-119 43 9 expensive expensive ADJ eurjchem-119 43 10     SPACE eurjchem-119 43 11 and and CCONJ eurjchem-119 43 12     SPACE eurjchem-119 43 13 impractical impractical ADJ eurjchem-119 43 14     SPACE eurjchem-119 43 15 for for ADP eurjchem-119 43 16     SPACE eurjchem-119 43 17 pes pe NOUN eurjchem-119 43 18     SPACE eurjchem-119 43 19 exploration exploration NOUN eurjchem-119 43 20     SPACE eurjchem-119 43 21 in in ADP eurjchem-119 43 22     SPACE eurjchem-119 43 23 large large ADJ eurjchem-119 43 24     SPACE eurjchem-119 43 25 molecular molecular ADJ eurjchem-119 43 26     SPACE eurjchem-119 43 27 systems system NOUN eurjchem-119 43 28 . . PUNCT eurjchem-119 43 29     SPACE eurjchem-119 44 1 formalisms formalism NOUN eurjchem-119 44 2     SPACE eurjchem-119 44 3 based base VERB eurjchem-119 44 4     SPACE eurjchem-119 44 5 on on ADP eurjchem-119 44 6     SPACE eurjchem-119 44 7 density density NOUN eurjchem-119 44 8     SPACE eurjchem-119 44 9 functional functional ADJ eurjchem-119 44 10     SPACE eurjchem-119 44 11 theory theory NOUN eurjchem-119 44 12     SPACE eurjchem-119 44 13 ( ( PUNCT eurjchem-119 44 14 dft dft PROPN eurjchem-119 44 15 ) ) PUNCT eurjchem-119 44 16     SPACE eurjchem-119 44 17 are be AUX eurjchem-119 44 18     SPACE eurjchem-119 44 19 being be AUX eurjchem-119 44 20     SPACE eurjchem-119 44 21 considered consider VERB eurjchem-119 44 22     SPACE eurjchem-119 44 23 among among ADP eurjchem-119 44 24     SPACE eurjchem-119 44 25 the the DET eurjchem-119 44 26     SPACE eurjchem-119 44 27 more more ADJ eurjchem-119 44 28     SPACE eurjchem-119 44 29 affordable affordable ADJ eurjchem-119 44 30     SPACE eurjchem-119 44 31 alternatives alternative NOUN eurjchem-119 44 32 . . PUNCT eurjchem-119 44 33     SPACE eurjchem-119 45 1 one one NUM eurjchem-119 45 2     SPACE eurjchem-119 45 3 of of ADP eurjchem-119 45 4     SPACE eurjchem-119 45 5 the the DET eurjchem-119 45 6     SPACE eurjchem-119 45 7 approaches approach NOUN eurjchem-119 45 8     SPACE eurjchem-119 45 9 to to PART eurjchem-119 45 10     SPACE eurjchem-119 45 11 treat treat VERB eurjchem-119 45 12     SPACE eurjchem-119 45 13 excited excited ADJ eurjchem-119 45 14     SPACE eurjchem-119 45 15 states state NOUN eurjchem-119 45 16     SPACE eurjchem-119 45 17 with with ADP eurjchem-119 45 18     SPACE eurjchem-119 45 19 dft dft NOUN eurjchem-119 45 20     SPACE eurjchem-119 45 21 is be AUX eurjchem-119 45 22     SPACE eurjchem-119 45 23 the the DET eurjchem-119 45 24     SPACE eurjchem-119 45 25 delta‐ delta‐ NOUN eurjchem-119 45 26 self self NOUN eurjchem-119 45 27     SPACE eurjchem-119 45 28 consistent consistent ADJ eurjchem-119 45 29     SPACE eurjchem-119 45 30 field field NOUN eurjchem-119 45 31     SPACE eurjchem-119 45 32 ( ( PUNCT eurjchem-119 45 33 δscf δscf NOUN eurjchem-119 45 34 ) ) PUNCT eurjchem-119 45 35 , , PUNCT eurjchem-119 45 36     SPACE eurjchem-119 45 37 where where SCONJ eurjchem-119 45 38     SPACE eurjchem-119 45 39 one one NUM eurjchem-119 45 40     SPACE eurjchem-119 45 41 of of ADP eurjchem-119 45 42     SPACE eurjchem-119 45 43 the the DET eurjchem-119 45 44     SPACE eurjchem-119 45 45 occupied occupy VERB eurjchem-119 45 46     SPACE eurjchem-119 45 47 spin‐ spin‐ NOUN eurjchem-119 45 48 orbitals orbital NOUN eurjchem-119 45 49     SPACE eurjchem-119 45 50 is be AUX eurjchem-119 45 51     SPACE eurjchem-119 45 52 replaced replace VERB eurjchem-119 45 53     SPACE eurjchem-119 45 54 with with ADP eurjchem-119 45 55     SPACE eurjchem-119 45 56 one one NOUN eurjchem-119 45 57     SPACE eurjchem-119 45 58 of of ADP eurjchem-119 45 59     SPACE eurjchem-119 45 60 the the DET eurjchem-119 45 61     SPACE eurjchem-119 45 62 unoccupied unoccupied ADJ eurjchem-119 45 63     SPACE eurjchem-119 45 64 spin‐orbitals spin‐orbital NOUN eurjchem-119 45 65     SPACE eurjchem-119 45 66 in in ADP eurjchem-119 45 67     SPACE eurjchem-119 45 68 the the DET eurjchem-119 45 69     SPACE eurjchem-119 45 70 kohn‐sham kohn‐sham NOUN eurjchem-119 45 71     SPACE eurjchem-119 45 72 determinant determinant ADJ eurjchem-119 45 73 , , PUNCT eurjchem-119 45 74     SPACE eurjchem-119 45 75 and and CCONJ eurjchem-119 45 76     SPACE eurjchem-119 45 77 orbital orbital ADJ eurjchem-119 45 78     SPACE eurjchem-119 45 79 relaxation relaxation NOUN eurjchem-119 45 80     SPACE eurjchem-119 45 81 with with ADP eurjchem-119 45 82     SPACE eurjchem-119 45 83 the the DET eurjchem-119 45 84     SPACE eurjchem-119 45 85 scf scf PROPN eurjchem-119 45 86     SPACE eurjchem-119 45 87 procedure procedure NOUN eurjchem-119 45 88     SPACE eurjchem-119 45 89 is be AUX eurjchem-119 45 90     SPACE eurjchem-119 45 91 repeated repeat VERB eurjchem-119 45 92 . . PUNCT eurjchem-119 45 93     SPACE eurjchem-119 45 94 in in ADP eurjchem-119 45 95     SPACE eurjchem-119 45 96 general general ADJ eurjchem-119 45 97 , , PUNCT eurjchem-119 45 98     SPACE eurjchem-119 45 99 such such ADJ eurjchem-119 45 100     SPACE eurjchem-119 45 101 kohn‐sham kohn‐sham PROPN eurjchem-119 45 102     SPACE eurjchem-119 45 103 determinant determinant ADJ eurjchem-119 45 104     SPACE eurjchem-119 45 105 with with ADP eurjchem-119 45 106     SPACE eurjchem-119 45 107 fermi fermi NOUN eurjchem-119 45 108     SPACE eurjchem-119 45 109 hole hole NOUN eurjchem-119 45 110     SPACE eurjchem-119 45 111 presents present VERB eurjchem-119 45 112     SPACE eurjchem-119 45 113 a a DET eurjchem-119 45 114     SPACE eurjchem-119 45 115 saddle saddle NOUN eurjchem-119 45 116     SPACE eurjchem-119 45 117 point point NOUN eurjchem-119 45 118     SPACE eurjchem-119 45 119 and and CCONJ eurjchem-119 45 120     SPACE eurjchem-119 45 121 special special ADJ eurjchem-119 45 122     SPACE eurjchem-119 45 123 orbital orbital ADJ eurjchem-119 45 124     SPACE eurjchem-119 45 125 optimization optimization NOUN eurjchem-119 45 126     SPACE eurjchem-119 45 127 algorithms algorithm NOUN eurjchem-119 45 128     SPACE eurjchem-119 45 129 are be AUX eurjchem-119 45 130     SPACE eurjchem-119 45 131 required require VERB eurjchem-119 45 132     SPACE eurjchem-119 45 133 [ [ X eurjchem-119 45 134 23 23 NUM eurjchem-119 45 135 ] ] PUNCT eurjchem-119 45 136 . . PUNCT eurjchem-119 45 137     SPACE eurjchem-119 45 138 in in ADP eurjchem-119 45 139     SPACE eurjchem-119 45 140 practice practice NOUN eurjchem-119 45 141 , , PUNCT eurjchem-119 45 142     SPACE eurjchem-119 45 143 δscf δscf NOUN eurjchem-119 45 144     SPACE eurjchem-119 45 145 is be AUX eurjchem-119 45 146     SPACE eurjchem-119 45 147 possible possible ADJ eurjchem-119 45 148     SPACE eurjchem-119 45 149 if if SCONJ eurjchem-119 45 150     SPACE eurjchem-119 45 151 the the DET eurjchem-119 45 152     SPACE eurjchem-119 45 153 switched switch VERB eurjchem-119 45 154     SPACE eurjchem-119 45 155 orbitals orbital NOUN eurjchem-119 45 156     SPACE eurjchem-119 45 157 belong belong VERB eurjchem-119 45 158     SPACE eurjchem-119 45 159 to to ADP eurjchem-119 45 160     SPACE eurjchem-119 45 161 different different ADJ eurjchem-119 45 162     SPACE eurjchem-119 45 163 irreducible irreducible ADJ eurjchem-119 45 164     SPACE eurjchem-119 45 165 representations representation NOUN eurjchem-119 45 166 . . PUNCT eurjchem-119 45 167     SPACE eurjchem-119 45 168 this this DET eurjchem-119 45 169     SPACE eurjchem-119 45 170 limitation limitation NOUN eurjchem-119 45 171     SPACE eurjchem-119 45 172 is be AUX eurjchem-119 45 173     SPACE eurjchem-119 45 174 avoided avoid VERB eurjchem-119 45 175     SPACE eurjchem-119 45 176 in in ADP eurjchem-119 45 177     SPACE eurjchem-119 45 178 the the DET eurjchem-119 45 179     SPACE eurjchem-119 45 180 restricted restrict VERB eurjchem-119 45 181     SPACE eurjchem-119 45 182 open‐shell open‐shell ADP eurjchem-119 45 183     SPACE eurjchem-119 45 184 kohn‐sham kohn‐sham PROPN eurjchem-119 45 185     SPACE eurjchem-119 45 186 ( ( PUNCT eurjchem-119 45 187 roks roks PROPN eurjchem-119 45 188 ) ) PUNCT eurjchem-119 45 189     SPACE eurjchem-119 45 190 method method NOUN eurjchem-119 45 191     SPACE eurjchem-119 46 1 [ [ X eurjchem-119 46 2 24 24 NUM eurjchem-119 46 3 ] ] PUNCT eurjchem-119 46 4 , , PUNCT eurjchem-119 46 5     SPACE eurjchem-119 46 6 which which PRON eurjchem-119 46 7     SPACE eurjchem-119 46 8 is be AUX eurjchem-119 46 9     SPACE eurjchem-119 46 10 based base VERB eurjchem-119 46 11     SPACE eurjchem-119 46 12 on on ADP eurjchem-119 46 13     SPACE eurjchem-119 46 14 the the DET eurjchem-119 46 15     SPACE eurjchem-119 46 16 ziegler ziegler NOUN eurjchem-119 46 17     SPACE eurjchem-119 46 18 sum sum NOUN eurjchem-119 46 19     SPACE eurjchem-119 46 20 rule rule NOUN eurjchem-119 46 21     SPACE eurjchem-119 47 1 [ [ X eurjchem-119 47 2 25 25 NUM eurjchem-119 47 3 ] ] PUNCT eurjchem-119 47 4 , , PUNCT eurjchem-119 47 5     SPACE eurjchem-119 47 6 stating state VERB eurjchem-119 47 7     SPACE eurjchem-119 47 8 that that SCONJ eurjchem-119 47 9     SPACE eurjchem-119 47 10 a a DET eurjchem-119 47 11     SPACE eurjchem-119 47 12 single single ADJ eurjchem-119 47 13     SPACE eurjchem-119 47 14 kohn‐sham kohn‐sham NOUN eurjchem-119 47 15     SPACE eurjchem-119 47 16 determinant determinant ADJ eurjchem-119 47 17     SPACE eurjchem-119 47 18 with with ADP eurjchem-119 47 19     SPACE eurjchem-119 47 20 two two NUM eurjchem-119 47 21     SPACE eurjchem-119 47 22 orbitals orbital NOUN eurjchem-119 47 23     SPACE eurjchem-119 47 24 occupied occupy VERB eurjchem-119 47 25     SPACE eurjchem-119 47 26 by by ADP eurjchem-119 47 27     SPACE eurjchem-119 47 28 unpaired unpaired ADJ eurjchem-119 47 29     SPACE eurjchem-119 47 30 electrons electron NOUN eurjchem-119 47 31     SPACE eurjchem-119 47 32 of of ADP eurjchem-119 47 33     SPACE eurjchem-119 47 34 the the DET eurjchem-119 47 35     SPACE eurjchem-119 47 36 opposite opposite ADJ eurjchem-119 47 37     SPACE eurjchem-119 47 38 spin spin NOUN eurjchem-119 47 39     SPACE eurjchem-119 47 40 is be AUX eurjchem-119 47 41     SPACE eurjchem-119 47 42 a a DET eurjchem-119 47 43     SPACE eurjchem-119 47 44 50/50 50/50 NUM eurjchem-119 47 45     SPACE eurjchem-119 47 46 mixture mixture NOUN eurjchem-119 47 47     SPACE eurjchem-119 47 48 of of ADP eurjchem-119 47 49     SPACE eurjchem-119 47 50 pure pure ADJ eurjchem-119 47 51     SPACE eurjchem-119 47 52 singlet singlet NOUN eurjchem-119 47 53     SPACE eurjchem-119 47 54 and and CCONJ eurjchem-119 47 55     SPACE eurjchem-119 47 56 triplet triplet NOUN eurjchem-119 47 57     SPACE eurjchem-119 47 58 states state NOUN eurjchem-119 47 59     SPACE eurjchem-119 47 60 and and CCONJ eurjchem-119 47 61     SPACE eurjchem-119 47 62 therefore therefore ADV eurjchem-119 47 63     SPACE eurjchem-119 47 64 has have VERB eurjchem-119 47 65     SPACE eurjchem-119 47 66 energy energy NOUN eurjchem-119 47 67     SPACE eurjchem-119 47 68 which which PRON eurjchem-119 47 69     SPACE eurjchem-119 47 70 is be AUX eurjchem-119 47 71     SPACE eurjchem-119 47 72 an an DET eurjchem-119 47 73     SPACE eurjchem-119 47 74 average average NOUN eurjchem-119 47 75     SPACE eurjchem-119 47 76 between between ADP eurjchem-119 47 77     SPACE eurjchem-119 47 78 the the DET eurjchem-119 47 79     SPACE eurjchem-119 47 80 two two NUM eurjchem-119 47 81 . . PUNCT eurjchem-119 47 82     SPACE eurjchem-119 48 1 this this DET eurjchem-119 48 2     SPACE eurjchem-119 48 3 method method NOUN eurjchem-119 48 4     SPACE eurjchem-119 48 5 was be AUX eurjchem-119 48 6     SPACE eurjchem-119 48 7 shown show VERB eurjchem-119 48 8     SPACE eurjchem-119 48 9 capable capable ADJ eurjchem-119 48 10     SPACE eurjchem-119 48 11 to to PART eurjchem-119 48 12     SPACE eurjchem-119 48 13 describe describe VERB eurjchem-119 48 14     SPACE eurjchem-119 48 15 geometry geometry NOUN eurjchem-119 48 16     SPACE eurjchem-119 48 17 and and CCONJ eurjchem-119 48 18     SPACE eurjchem-119 48 19 perform perform VERB eurjchem-119 48 20     SPACE eurjchem-119 48 21 molecular molecular ADJ eurjchem-119 48 22     SPACE eurjchem-119 48 23 dynamics dynamic NOUN eurjchem-119 48 24     SPACE eurjchem-119 48 25 of of ADP eurjchem-119 48 26     SPACE eurjchem-119 48 27 the the DET eurjchem-119 48 28     SPACE eurjchem-119 48 29 open open ADJ eurjchem-119 48 30     SPACE eurjchem-119 48 31 shell shell NOUN eurjchem-119 48 32     SPACE eurjchem-119 48 33 singlet singlet NOUN eurjchem-119 48 34     SPACE eurjchem-119 48 35 excited excited ADJ eurjchem-119 48 36     SPACE eurjchem-119 48 37 state state NOUN eurjchem-119 48 38 , , PUNCT eurjchem-119 48 39     SPACE eurjchem-119 48 40 calculate calculate NOUN eurjchem-119 48 41     SPACE eurjchem-119 48 42 the the DET eurjchem-119 48 43     SPACE eurjchem-119 48 44 non‐ non‐ ADV eurjchem-119 48 45 adiabatic adiabatic ADJ eurjchem-119 48 46     SPACE eurjchem-119 48 47 coupling coupling NOUN eurjchem-119 48 48     SPACE eurjchem-119 49 1 [ [ X eurjchem-119 49 2 26 26 NUM eurjchem-119 49 3 ] ] PUNCT eurjchem-119 49 4 , , PUNCT eurjchem-119 49 5     SPACE eurjchem-119 49 6 and and CCONJ eurjchem-119 49 7     SPACE eurjchem-119 49 8 include include VERB eurjchem-119 49 9     SPACE eurjchem-119 49 10 the the DET eurjchem-119 49 11     SPACE eurjchem-119 49 12 s0 s0 PROPN eurjchem-119 49 13 – – PUNCT eurjchem-119 49 14 s1 s1 NOUN eurjchem-119 49 15     SPACE eurjchem-119 49 16 surface surface NOUN eurjchem-119 49 17     SPACE eurjchem-119 49 18 hopping hopping NOUN eurjchem-119 49 19     SPACE eurjchem-119 49 20 into into ADP eurjchem-119 49 21     SPACE eurjchem-119 49 22 molecular molecular ADJ eurjchem-119 49 23     SPACE eurjchem-119 49 24 dynamics dynamic NOUN eurjchem-119 49 25     SPACE eurjchem-119 49 26 simulations simulation NOUN eurjchem-119 49 27     SPACE eurjchem-119 50 1 [ [ X eurjchem-119 50 2 27 27 NUM eurjchem-119 50 3 ] ] PUNCT eurjchem-119 50 4 . . PUNCT eurjchem-119 50 5     SPACE eurjchem-119 50 6 however however ADV eurjchem-119 50 7 , , PUNCT eurjchem-119 50 8     SPACE eurjchem-119 50 9 the the DET eurjchem-119 50 10     SPACE eurjchem-119 50 11 double double ADJ eurjchem-119 50 12     SPACE eurjchem-119 50 13 excited excited ADJ eurjchem-119 50 14     SPACE eurjchem-119 50 15 state state NOUN eurjchem-119 50 16 , , PUNCT eurjchem-119 50 17     SPACE eurjchem-119 50 18 describing describe VERB eurjchem-119 50 19     SPACE eurjchem-119 50 20 the the DET eurjchem-119 50 21     SPACE eurjchem-119 50 22 photoreactive photoreactive ADJ eurjchem-119 50 23     SPACE eurjchem-119 50 24 system system NOUN eurjchem-119 50 25     SPACE eurjchem-119 50 26 in in ADP eurjchem-119 50 27     SPACE eurjchem-119 50 28 pericyclic pericyclic NOUN eurjchem-119 50 29     SPACE eurjchem-119 50 30 minimum minimum NOUN eurjchem-119 50 31     SPACE eurjchem-119 50 32 is be AUX eurjchem-119 50 33     SPACE eurjchem-119 50 34 not not PART eurjchem-119 50 35     SPACE eurjchem-119 50 36 available available ADJ eurjchem-119 50 37     SPACE eurjchem-119 50 38 in in ADP eurjchem-119 50 39     SPACE eurjchem-119 50 40 the the DET eurjchem-119 50 41     SPACE eurjchem-119 50 42 roks roks PROPN eurjchem-119 50 43     SPACE eurjchem-119 50 44 methods method NOUN eurjchem-119 50 45 . . PUNCT eurjchem-119 50 46     SPACE eurjchem-119 50 47 an an DET eurjchem-119 50 48     SPACE eurjchem-119 50 49 alternative alternative ADJ eurjchem-119 50 50     SPACE eurjchem-119 50 51 approach approach NOUN eurjchem-119 50 52     SPACE eurjchem-119 50 53 to to PART eurjchem-119 50 54     SPACE eurjchem-119 50 55 study study VERB eurjchem-119 50 56     SPACE eurjchem-119 50 57 pes pe NOUN eurjchem-119 50 58     SPACE eurjchem-119 50 59 of of ADP eurjchem-119 50 60     SPACE eurjchem-119 50 61 electronically electronically ADV eurjchem-119 50 62     SPACE eurjchem-119 50 63 excited excited ADJ eurjchem-119 50 64     SPACE eurjchem-119 50 65 systems system NOUN eurjchem-119 50 66     SPACE eurjchem-119 50 67 is be AUX eurjchem-119 50 68     SPACE eurjchem-119 50 69 based base VERB eurjchem-119 50 70     SPACE eurjchem-119 50 71 on on ADP eurjchem-119 50 72     SPACE eurjchem-119 50 73 the the DET eurjchem-119 50 74     SPACE eurjchem-119 50 75 time‐dependent time‐dependent NOUN eurjchem-119 50 76     SPACE eurjchem-119 50 77 ( ( PUNCT eurjchem-119 50 78 td td NOUN eurjchem-119 50 79 ) ) PUNCT eurjchem-119 50 80     SPACE eurjchem-119 50 81 or or CCONJ eurjchem-119 50 82 , , PUNCT eurjchem-119 50 83     SPACE eurjchem-119 50 84 more more ADJ eurjchem-119 50 85     SPACE eurjchem-119 50 86 precisely precisely ADV eurjchem-119 50 87 , , PUNCT eurjchem-119 50 88     SPACE eurjchem-119 50 89 linear linear ADJ eurjchem-119 50 90     SPACE eurjchem-119 50 91 response response NOUN eurjchem-119 50 92     SPACE eurjchem-119 50 93 dft dft NOUN eurjchem-119 50 94     SPACE eurjchem-119 50 95 formalism formalism NOUN eurjchem-119 50 96 . . PUNCT eurjchem-119 50 97     SPACE eurjchem-119 51 1 instead instead ADV eurjchem-119 51 2     SPACE eurjchem-119 51 3 of of ADP eurjchem-119 51 4     SPACE eurjchem-119 51 5 orbital orbital ADJ eurjchem-119 51 6     SPACE eurjchem-119 51 7 relaxation relaxation NOUN eurjchem-119 51 8 , , PUNCT eurjchem-119 51 9     SPACE eurjchem-119 51 10 td‐dft td‐dft NOUN eurjchem-119 51 11     SPACE eurjchem-119 51 12 uses use VERB eurjchem-119 51 13     SPACE eurjchem-119 51 14 an an DET eurjchem-119 51 15     SPACE eurjchem-119 51 16 alternative alternative ADJ eurjchem-119 51 17     SPACE eurjchem-119 51 18 procedure procedure NOUN eurjchem-119 51 19     SPACE eurjchem-119 51 20 where where SCONJ eurjchem-119 51 21     SPACE eurjchem-119 51 22 the the DET eurjchem-119 51 23     SPACE eurjchem-119 51 24 kohn‐sham kohn‐sham PROPN eurjchem-119 51 25     SPACE eurjchem-119 51 26 ( ( PUNCT eurjchem-119 51 27 ks ks NOUN eurjchem-119 51 28 ) ) PUNCT eurjchem-119 51 29     SPACE eurjchem-119 51 30 wavefunction wavefunction NOUN eurjchem-119 51 31     SPACE eurjchem-119 51 32 is be AUX eurjchem-119 51 33     SPACE eurjchem-119 51 34 expanded expand VERB eurjchem-119 51 35     SPACE eurjchem-119 51 36 in in ADP eurjchem-119 51 37     SPACE eurjchem-119 51 38 terms term NOUN eurjchem-119 51 39     SPACE eurjchem-119 51 40 of of ADP eurjchem-119 51 41     SPACE eurjchem-119 51 42 slater slater NOUN eurjchem-119 51 43     SPACE eurjchem-119 51 44 determinants determinant NOUN eurjchem-119 51 45 , , PUNCT eurjchem-119 51 46     SPACE eurjchem-119 51 47 singly singly ADV eurjchem-119 51 48     SPACE eurjchem-119 51 49 excited excited ADJ eurjchem-119 51 50     SPACE eurjchem-119 51 51 with with ADP eurjchem-119 51 52     SPACE eurjchem-119 51 53 respect respect NOUN eurjchem-119 51 54     SPACE eurjchem-119 51 55 to to ADP eurjchem-119 51 56     SPACE eurjchem-119 51 57 the the DET eurjchem-119 51 58     SPACE eurjchem-119 51 59 reference reference NOUN eurjchem-119 51 60     SPACE eurjchem-119 51 61 state state NOUN eurjchem-119 51 62 . . PUNCT eurjchem-119 51 63     SPACE eurjchem-119 52 1 a a DET eurjchem-119 52 2     SPACE eurjchem-119 52 3 rigorous rigorous ADJ eurjchem-119 52 4     SPACE eurjchem-119 52 5 formulation formulation NOUN eurjchem-119 52 6     SPACE eurjchem-119 52 7 of of ADP eurjchem-119 52 8     SPACE eurjchem-119 52 9 td‐dft td‐dft NOUN eurjchem-119 52 10     SPACE eurjchem-119 52 11 [ [ X eurjchem-119 52 12 28 28 NUM eurjchem-119 52 13 ] ] PUNCT eurjchem-119 52 14     SPACE eurjchem-119 52 15 demonstrates demonstrate VERB eurjchem-119 52 16     SPACE eurjchem-119 52 17 that that SCONJ eurjchem-119 52 18     SPACE eurjchem-119 52 19 this this DET eurjchem-119 52 20     SPACE eurjchem-119 52 21 description description NOUN eurjchem-119 52 22     SPACE eurjchem-119 52 23 is be AUX eurjchem-119 52 24     SPACE eurjchem-119 52 25 in in ADP eurjchem-119 52 26     SPACE eurjchem-119 52 27 principle principle NOUN eurjchem-119 52 28     SPACE eurjchem-119 52 29 exact exact ADJ eurjchem-119 52 30 , , PUNCT eurjchem-119 52 31     SPACE eurjchem-119 52 32 given give VERB eurjchem-119 52 33     SPACE eurjchem-119 52 34 that that SCONJ eurjchem-119 52 35     SPACE eurjchem-119 52 36 the the DET eurjchem-119 52 37     SPACE eurjchem-119 52 38 frequency‐ frequency‐ PROPN eurjchem-119 52 39 dependent dependent ADJ eurjchem-119 52 40     SPACE eurjchem-119 52 41 exchange‐correlation exchange‐correlation NOUN eurjchem-119 52 42     SPACE eurjchem-119 52 43 functional functional NOUN eurjchem-119 52 44     SPACE eurjchem-119 52 45 is be AUX eurjchem-119 52 46     SPACE eurjchem-119 52 47 known know VERB eurjchem-119 52 48 . . PUNCT eurjchem-119 52 49     SPACE eurjchem-119 53 1 in in ADP eurjchem-119 53 2     SPACE eurjchem-119 53 3 most most ADJ eurjchem-119 53 4     SPACE eurjchem-119 53 5 practical practical ADJ eurjchem-119 53 6     SPACE eurjchem-119 53 7 applications application NOUN eurjchem-119 53 8 , , PUNCT eurjchem-119 53 9     SPACE eurjchem-119 53 10 however however ADV eurjchem-119 53 11 , , PUNCT eurjchem-119 53 12     SPACE eurjchem-119 53 13 this this DET eurjchem-119 53 14     SPACE eurjchem-119 53 15 frequency frequency NOUN eurjchem-119 53 16     SPACE eurjchem-119 53 17 dependence dependence NOUN eurjchem-119 53 18     SPACE eurjchem-119 53 19 is be AUX eurjchem-119 53 20     SPACE eurjchem-119 53 21 ignored ignore VERB eurjchem-119 53 22     SPACE eurjchem-119 53 23 ( ( PUNCT eurjchem-119 53 24 so so ADV eurjchem-119 53 25     SPACE eurjchem-119 53 26 called call VERB eurjchem-119 53 27     SPACE eurjchem-119 53 28 adiabatic adiabatic ADJ eurjchem-119 53 29     SPACE eurjchem-119 53 30 td‐dft td‐dft NOUN eurjchem-119 53 31 ) ) PUNCT eurjchem-119 53 32 . . PUNCT eurjchem-119 53 33     SPACE eurjchem-119 54 1 this this DET eurjchem-119 54 2     SPACE eurjchem-119 54 3 method method NOUN eurjchem-119 54 4     SPACE eurjchem-119 54 5 was be AUX eurjchem-119 54 6     SPACE eurjchem-119 54 7 often often ADV eurjchem-119 54 8     SPACE eurjchem-119 54 9 reported report VERB eurjchem-119 54 10     SPACE eurjchem-119 54 11 to to PART eurjchem-119 54 12     SPACE eurjchem-119 54 13 accurately accurately ADV eurjchem-119 54 14     SPACE eurjchem-119 54 15 predict predict VERB eurjchem-119 54 16     SPACE eurjchem-119 54 17 electronic electronic ADJ eurjchem-119 54 18     SPACE eurjchem-119 54 19 spectra spectra NOUN eurjchem-119 54 20     SPACE eurjchem-119 54 21 and and CCONJ eurjchem-119 54 22     SPACE eurjchem-119 54 23 excited excite VERB eurjchem-119 54 24     SPACE eurjchem-119 54 25 144 144 NUM eurjchem-119 54 26     SPACE eurjchem-119 54 27 masunov masunov NOUN eurjchem-119 54 28     SPACE eurjchem-119 54 29 and and CCONJ eurjchem-119 54 30     SPACE eurjchem-119 54 31 mikhailov mikhailov PROPN eurjchem-119 54 32     SPACE eurjchem-119 54 33 / / SYM eurjchem-119 54 34     SPACE eurjchem-119 54 35 european european ADJ eurjchem-119 54 36     SPACE eurjchem-119 54 37 journal journal NOUN eurjchem-119 54 38     SPACE eurjchem-119 54 39 of of ADP eurjchem-119 54 40     SPACE eurjchem-119 54 41 chemistry chemistry NOUN eurjchem-119 54 42     SPACE eurjchem-119 54 43 1 1 NUM eurjchem-119 54 44     SPACE eurjchem-119 54 45 ( ( PUNCT eurjchem-119 54 46 2 2 NUM eurjchem-119 54 47 ) ) PUNCT eurjchem-119 54 48     SPACE eurjchem-119 54 49 ( ( PUNCT eurjchem-119 54 50 2010 2010 NUM eurjchem-119 54 51 ) ) PUNCT eurjchem-119 54 52     SPACE eurjchem-119 54 53 142­161 142­161 NUM eurjchem-119 54 54         SPACE eurjchem-119 54 55 state state NOUN eurjchem-119 54 56     SPACE eurjchem-119 54 57 geometries geometry NOUN eurjchem-119 54 58 . . PUNCT eurjchem-119 54 59     SPACE eurjchem-119 55 1 however however ADV eurjchem-119 55 2 , , PUNCT eurjchem-119 55 3     SPACE eurjchem-119 55 4 td‐dft td‐dft NOUN eurjchem-119 55 5     SPACE eurjchem-119 55 6 was be AUX eurjchem-119 55 7     SPACE eurjchem-119 55 8 found find VERB eurjchem-119 55 9     SPACE eurjchem-119 55 10 to to PART eurjchem-119 55 11     SPACE eurjchem-119 55 12 be be AUX eurjchem-119 55 13     SPACE eurjchem-119 55 14 somewhat somewhat ADV eurjchem-119 55 15     SPACE eurjchem-119 55 16 less less ADJ eurjchem-119 55 17     SPACE eurjchem-119 55 18 successful successful ADJ eurjchem-119 55 19     SPACE eurjchem-119 55 20 in in ADP eurjchem-119 55 21     SPACE eurjchem-119 55 22 description description NOUN eurjchem-119 55 23     SPACE eurjchem-119 55 24 of of ADP eurjchem-119 55 25     SPACE eurjchem-119 55 26 pess pess NOUN eurjchem-119 55 27     SPACE eurjchem-119 55 28 in in ADP eurjchem-119 55 29     SPACE eurjchem-119 55 30 the the DET eurjchem-119 55 31     SPACE eurjchem-119 55 32 vicinity vicinity NOUN eurjchem-119 55 33     SPACE eurjchem-119 55 34 of of ADP eurjchem-119 55 35     SPACE eurjchem-119 55 36 a a DET eurjchem-119 55 37     SPACE eurjchem-119 55 38 cix cix NOUN eurjchem-119 55 39     SPACE eurjchem-119 56 1 [ [ X eurjchem-119 56 2 29 29 NUM eurjchem-119 56 3 ] ] PUNCT eurjchem-119 56 4 . . PUNCT eurjchem-119 56 5     SPACE eurjchem-119 56 6 the the DET eurjchem-119 56 7     SPACE eurjchem-119 56 8 recent recent ADJ eurjchem-119 56 9     SPACE eurjchem-119 56 10 study study NOUN eurjchem-119 56 11         SPACE eurjchem-119 57 1 [ [ X eurjchem-119 57 2 30 30 NUM eurjchem-119 57 3 ] ] PUNCT eurjchem-119 57 4         SPACE eurjchem-119 57 5 demonstrated demonstrate VERB eurjchem-119 57 6     SPACE eurjchem-119 57 7 that that SCONJ eurjchem-119 57 8     SPACE eurjchem-119 57 9 these these DET eurjchem-119 57 10     SPACE eurjchem-119 57 11 difficulties difficulty NOUN eurjchem-119 57 12     SPACE eurjchem-119 57 13 may may AUX eurjchem-119 57 14     SPACE eurjchem-119 57 15 be be AUX eurjchem-119 57 16     SPACE eurjchem-119 57 17 routed route VERB eurjchem-119 57 18     SPACE eurjchem-119 57 19 in in ADP eurjchem-119 57 20     SPACE eurjchem-119 57 21 the the DET eurjchem-119 57 22     SPACE eurjchem-119 57 23 failure failure NOUN eurjchem-119 57 24     SPACE eurjchem-119 57 25 of of ADP eurjchem-119 57 26     SPACE eurjchem-119 57 27 the the DET eurjchem-119 57 28     SPACE eurjchem-119 57 29 restricted restrict VERB eurjchem-119 57 30     SPACE eurjchem-119 57 31 kohn‐ kohn‐ X eurjchem-119 57 32 sham sham PROPN eurjchem-119 57 33     SPACE eurjchem-119 57 34 formalism formalism NOUN eurjchem-119 57 35     SPACE eurjchem-119 57 36 for for ADP eurjchem-119 57 37     SPACE eurjchem-119 57 38 the the DET eurjchem-119 57 39     SPACE eurjchem-119 57 40 reference reference NOUN eurjchem-119 57 41     SPACE eurjchem-119 57 42 ground ground NOUN eurjchem-119 57 43     SPACE eurjchem-119 57 44 state state NOUN eurjchem-119 57 45     SPACE eurjchem-119 57 46 close close NOUN eurjchem-119 57 47     SPACE eurjchem-119 57 48 to to ADP eurjchem-119 57 49     SPACE eurjchem-119 57 50 the the DET eurjchem-119 57 51     SPACE eurjchem-119 57 52 geometry geometry NOUN eurjchem-119 57 53     SPACE eurjchem-119 57 54 of of ADP eurjchem-119 57 55     SPACE eurjchem-119 57 56 the the DET eurjchem-119 57 57     SPACE eurjchem-119 57 58 pericyclic pericyclic NOUN eurjchem-119 57 59     SPACE eurjchem-119 57 60 minimum minimum NOUN eurjchem-119 57 61 , , PUNCT eurjchem-119 57 62     SPACE eurjchem-119 57 63 and and CCONJ eurjchem-119 57 64     SPACE eurjchem-119 57 65 introduced introduce VERB eurjchem-119 57 66     SPACE eurjchem-119 57 67 a a DET eurjchem-119 57 68     SPACE eurjchem-119 57 69 possible possible ADJ eurjchem-119 57 70     SPACE eurjchem-119 57 71 solution solution NOUN eurjchem-119 57 72 , , PUNCT eurjchem-119 57 73     SPACE eurjchem-119 57 74 reviewed review VERB eurjchem-119 57 75     SPACE eurjchem-119 57 76 below below ADP eurjchem-119 57 77     SPACE eurjchem-119 57 78 in in ADP eurjchem-119 57 79     SPACE eurjchem-119 57 80 section section NOUN eurjchem-119 57 81     SPACE eurjchem-119 57 82 3 3 NUM eurjchem-119 57 83 . . PUNCT eurjchem-119 57 84         SPACE eurjchem-119 57 85 2 2 NUM eurjchem-119 57 86 . . PUNCT eurjchem-119 57 87     SPACE eurjchem-119 57 88 prediction prediction NOUN eurjchem-119 57 89     SPACE eurjchem-119 57 90 of of ADP eurjchem-119 57 91     SPACE eurjchem-119 57 92 two­photon two­photon NOUN eurjchem-119 57 93     SPACE eurjchem-119 57 94 absorption absorption NOUN eurjchem-119 57 95     SPACE eurjchem-119 57 96 cross­sections cross­section NOUN eurjchem-119 57 97     SPACE eurjchem-119 57 98 2.1 2.1 NUM eurjchem-119 57 99 . . PUNCT eurjchem-119 57 100     SPACE eurjchem-119 58 1 td­dft td­dft NOUN eurjchem-119 58 2     SPACE eurjchem-119 58 3 and and CCONJ eurjchem-119 58 4     SPACE eurjchem-119 58 5 a a DET eurjchem-119 58 6     SPACE eurjchem-119 58 7 posteriori posteriori NOUN eurjchem-119 58 8     SPACE eurjchem-119 58 9 tamm­dancoff tamm­dancoff ADV eurjchem-119 58 10     SPACE eurjchem-119 58 11 approximation approximation NOUN eurjchem-119 58 12     SPACE eurjchem-119 58 13 to to ADP eurjchem-119 58 14     SPACE eurjchem-119 58 15 the the DET eurjchem-119 58 16     SPACE eurjchem-119 58 17 second­order second­order NOUN eurjchem-119 58 18     SPACE eurjchem-119 58 19 td­dft td­dft NOUN eurjchem-119 58 20     SPACE eurjchem-119 58 21 density density NOUN eurjchem-119 58 22     SPACE eurjchem-119 58 23 functional functional ADJ eurjchem-119 58 24     SPACE eurjchem-119 58 25 theory theory NOUN eurjchem-119 58 26     SPACE eurjchem-119 58 27 in in ADP eurjchem-119 58 28     SPACE eurjchem-119 58 29 the the DET eurjchem-119 58 30     SPACE eurjchem-119 58 31 ks ks NOUN eurjchem-119 58 32     SPACE eurjchem-119 58 33 approximation approximation NOUN eurjchem-119 58 34     SPACE eurjchem-119 59 1 [ [ X eurjchem-119 59 2 31 31 NUM eurjchem-119 59 3 ] ] PUNCT eurjchem-119 59 4     SPACE eurjchem-119 59 5 was be AUX eurjchem-119 59 6     SPACE eurjchem-119 59 7 a a DET eurjchem-119 59 8     SPACE eurjchem-119 59 9 method method NOUN eurjchem-119 59 10     SPACE eurjchem-119 59 11 of of ADP eurjchem-119 59 12     SPACE eurjchem-119 59 13 choice choice NOUN eurjchem-119 59 14     SPACE eurjchem-119 59 15 in in ADP eurjchem-119 59 16     SPACE eurjchem-119 59 17 the the DET eurjchem-119 59 18     SPACE eurjchem-119 59 19 solid solid ADJ eurjchem-119 59 20     SPACE eurjchem-119 59 21 state state NOUN eurjchem-119 59 22     SPACE eurjchem-119 59 23 theory theory NOUN eurjchem-119 59 24     SPACE eurjchem-119 59 25 for for ADP eurjchem-119 59 26     SPACE eurjchem-119 59 27 a a DET eurjchem-119 59 28     SPACE eurjchem-119 59 29 long long ADJ eurjchem-119 59 30     SPACE eurjchem-119 59 31 time time NOUN eurjchem-119 59 32 . . PUNCT eurjchem-119 59 33     SPACE eurjchem-119 60 1 it it PRON eurjchem-119 60 2     SPACE eurjchem-119 60 3 received receive VERB eurjchem-119 60 4     SPACE eurjchem-119 60 5 recognition recognition NOUN eurjchem-119 60 6     SPACE eurjchem-119 60 7 as as ADP eurjchem-119 60 8     SPACE eurjchem-119 60 9 a a DET eurjchem-119 60 10     SPACE eurjchem-119 60 11 reasonably reasonably ADV eurjchem-119 60 12     SPACE eurjchem-119 60 13 accurate accurate ADJ eurjchem-119 60 14     SPACE eurjchem-119 60 15 first first ADJ eurjchem-119 60 16     SPACE eurjchem-119 60 17 principles principle NOUN eurjchem-119 60 18     SPACE eurjchem-119 60 19 method method NOUN eurjchem-119 60 20     SPACE eurjchem-119 60 21 for for ADP eurjchem-119 60 22     SPACE eurjchem-119 60 23 the the DET eurjchem-119 60 24     SPACE eurjchem-119 60 25 ground ground NOUN eurjchem-119 60 26     SPACE eurjchem-119 60 27 states state NOUN eurjchem-119 60 28     SPACE eurjchem-119 60 29 of of ADP eurjchem-119 60 30     SPACE eurjchem-119 60 31 large large ADJ eurjchem-119 60 32     SPACE eurjchem-119 60 33 molecular molecular ADJ eurjchem-119 60 34     SPACE eurjchem-119 60 35 systems system NOUN eurjchem-119 60 36     SPACE eurjchem-119 60 37 after after SCONJ eurjchem-119 60 38     SPACE eurjchem-119 60 39 the the DET eurjchem-119 60 40     SPACE eurjchem-119 60 41 generalized generalized ADJ eurjchem-119 60 42     SPACE eurjchem-119 60 43 gradient gradient NOUN eurjchem-119 60 44     SPACE eurjchem-119 60 45 approximation approximation NOUN eurjchem-119 60 46     SPACE eurjchem-119 60 47 was be AUX eurjchem-119 60 48     SPACE eurjchem-119 60 49 combined combine VERB eurjchem-119 60 50     SPACE eurjchem-119 60 51 with with ADP eurjchem-119 60 52     SPACE eurjchem-119 60 53 a a DET eurjchem-119 60 54     SPACE eurjchem-119 60 55 fraction fraction NOUN eurjchem-119 60 56     SPACE eurjchem-119 60 57 of of ADP eurjchem-119 60 58     SPACE eurjchem-119 60 59 hartree‐fock hartree‐fock NOUN eurjchem-119 60 60     SPACE eurjchem-119 60 61 ( ( PUNCT eurjchem-119 60 62 hf hf NOUN eurjchem-119 60 63 ) ) PUNCT eurjchem-119 60 64     SPACE eurjchem-119 60 65 exchange exchange NOUN eurjchem-119 60 66     SPACE eurjchem-119 60 67 ( ( PUNCT eurjchem-119 60 68 hybrid hybrid NOUN eurjchem-119 60 69     SPACE eurjchem-119 60 70 gga gga NOUN eurjchem-119 60 71 ) ) PUNCT eurjchem-119 60 72     SPACE eurjchem-119 61 1 [ [ X eurjchem-119 61 2 32 32 NUM eurjchem-119 61 3 ] ] PUNCT eurjchem-119 61 4 . . PUNCT eurjchem-119 61 5     SPACE eurjchem-119 61 6 instead instead ADV eurjchem-119 61 7     SPACE eurjchem-119 61 8 of of ADP eurjchem-119 61 9     SPACE eurjchem-119 61 10 a a DET eurjchem-119 61 11     SPACE eurjchem-119 61 12 multiconfigurational multiconfigurational ADJ eurjchem-119 61 13     SPACE eurjchem-119 61 14 wavefunction wavefunction NOUN eurjchem-119 61 15 , , PUNCT eurjchem-119 61 16     SPACE eurjchem-119 61 17 the the DET eurjchem-119 61 18     SPACE eurjchem-119 61 19 ks ks NOUN eurjchem-119 61 20     SPACE eurjchem-119 61 21 method method NOUN eurjchem-119 61 22     SPACE eurjchem-119 61 23 accounts account NOUN eurjchem-119 61 24     SPACE eurjchem-119 61 25 for for ADP eurjchem-119 61 26     SPACE eurjchem-119 61 27 electron electron NOUN eurjchem-119 61 28     SPACE eurjchem-119 61 29 correlation correlation NOUN eurjchem-119 61 30     SPACE eurjchem-119 61 31 through through ADP eurjchem-119 61 32     SPACE eurjchem-119 61 33 the the DET eurjchem-119 61 34     SPACE eurjchem-119 61 35 exchange‐ exchange‐ NOUN eurjchem-119 61 36 correlation correlation NOUN eurjchem-119 61 37     SPACE eurjchem-119 61 38 potential potential NOUN eurjchem-119 61 39 . . PUNCT eurjchem-119 61 40     SPACE eurjchem-119 61 41 in in ADP eurjchem-119 61 42     SPACE eurjchem-119 61 43 particular particular ADJ eurjchem-119 61 44 , , PUNCT eurjchem-119 61 45     SPACE eurjchem-119 61 46 contributions contribution NOUN eurjchem-119 61 47     SPACE eurjchem-119 61 48 of of ADP eurjchem-119 61 49     SPACE eurjchem-119 61 50 the the DET eurjchem-119 61 51     SPACE eurjchem-119 61 52 double double ADJ eurjchem-119 61 53     SPACE eurjchem-119 61 54 and and CCONJ eurjchem-119 61 55     SPACE eurjchem-119 61 56 higher high ADJ eurjchem-119 61 57     SPACE eurjchem-119 61 58 excited excited ADJ eurjchem-119 61 59     SPACE eurjchem-119 61 60 configurations configuration NOUN eurjchem-119 61 61     SPACE eurjchem-119 61 62 to to ADP eurjchem-119 61 63     SPACE eurjchem-119 61 64 the the DET eurjchem-119 61 65     SPACE eurjchem-119 61 66 ground ground NOUN eurjchem-119 61 67     SPACE eurjchem-119 61 68 states state NOUN eurjchem-119 61 69     SPACE eurjchem-119 61 70 are be AUX eurjchem-119 61 71     SPACE eurjchem-119 61 72 included include VERB eurjchem-119 61 73     SPACE eurjchem-119 61 74 in in ADP eurjchem-119 61 75     SPACE eurjchem-119 61 76 the the DET eurjchem-119 61 77     SPACE eurjchem-119 61 78 single single ADJ eurjchem-119 61 79     SPACE eurjchem-119 61 80 slater slater NOUN eurjchem-119 61 81     SPACE eurjchem-119 61 82 determinant determinant ADJ eurjchem-119 61 83     SPACE eurjchem-119 61 84 ks ks NOUN eurjchem-119 61 85     SPACE eurjchem-119 61 86 description description NOUN eurjchem-119 61 87     SPACE eurjchem-119 61 88 implicitly implicitly ADV eurjchem-119 61 89 . . PUNCT eurjchem-119 61 90     SPACE eurjchem-119 61 91 it it PRON eurjchem-119 61 92     SPACE eurjchem-119 61 93 was be AUX eurjchem-119 61 94     SPACE eurjchem-119 61 95 shown show VERB eurjchem-119 61 96     SPACE eurjchem-119 61 97 that that SCONJ eurjchem-119 61 98     SPACE eurjchem-119 61 99 the the DET eurjchem-119 61 100     SPACE eurjchem-119 61 101 exact exact ADJ eurjchem-119 61 102     SPACE eurjchem-119 61 103 electron electron NOUN eurjchem-119 61 104     SPACE eurjchem-119 61 105 density density NOUN eurjchem-119 61 106     SPACE eurjchem-119 61 107 obtained obtain VERB eurjchem-119 61 108     SPACE eurjchem-119 61 109 in in ADP eurjchem-119 61 110     SPACE eurjchem-119 61 111 multireference multireference NOUN eurjchem-119 61 112     SPACE eurjchem-119 61 113 ab ab PROPN eurjchem-119 61 114     SPACE eurjchem-119 61 115 initio initio NOUN eurjchem-119 61 116     SPACE eurjchem-119 61 117 methods method NOUN eurjchem-119 61 118     SPACE eurjchem-119 61 119 ( ( PUNCT eurjchem-119 61 120 such such ADJ eurjchem-119 61 121     SPACE eurjchem-119 61 122 as as ADP eurjchem-119 61 123     SPACE eurjchem-119 61 124 full full ADJ eurjchem-119 61 125     SPACE eurjchem-119 61 126 configuration configuration NOUN eurjchem-119 61 127     SPACE eurjchem-119 61 128 interaction interaction NOUN eurjchem-119 61 129 ) ) PUNCT eurjchem-119 61 130     SPACE eurjchem-119 61 131 can can AUX eurjchem-119 61 132     SPACE eurjchem-119 61 133 be be AUX eurjchem-119 61 134     SPACE eurjchem-119 61 135 mapped map VERB eurjchem-119 61 136     SPACE eurjchem-119 61 137 onto onto ADP eurjchem-119 61 138     SPACE eurjchem-119 61 139 an an DET eurjchem-119 61 140     SPACE eurjchem-119 61 141 effective effective ADJ eurjchem-119 61 142     SPACE eurjchem-119 61 143 single‐particle single‐particle PROPN eurjchem-119 61 144     SPACE eurjchem-119 61 145 ks ks NOUN eurjchem-119 61 146     SPACE eurjchem-119 61 147 description description NOUN eurjchem-119 61 148     SPACE eurjchem-119 61 149 even even ADV eurjchem-119 61 150     SPACE eurjchem-119 61 151 for for ADP eurjchem-119 61 152     SPACE eurjchem-119 61 153 molecules molecule NOUN eurjchem-119 61 154     SPACE eurjchem-119 61 155 far far ADV eurjchem-119 61 156     SPACE eurjchem-119 61 157 from from ADP eurjchem-119 61 158     SPACE eurjchem-119 61 159 the the DET eurjchem-119 61 160     SPACE eurjchem-119 61 161 equilibrium equilibrium NOUN eurjchem-119 61 162     SPACE eurjchem-119 62 1 [ [ X eurjchem-119 62 2 33 33 NUM eurjchem-119 62 3 ] ] PUNCT eurjchem-119 62 4 . . PUNCT eurjchem-119 62 5     SPACE eurjchem-119 63 1 the the DET eurjchem-119 63 2     SPACE eurjchem-119 63 3 ground ground NOUN eurjchem-119 63 4     SPACE eurjchem-119 63 5 state state NOUN eurjchem-119 63 6     SPACE eurjchem-119 63 7 wavefunction wavefunction NOUN eurjchem-119 63 8     SPACE eurjchem-119 63 9 is be AUX eurjchem-119 63 10     SPACE eurjchem-119 63 11 simply simply ADV eurjchem-119 63 12     SPACE eurjchem-119 63 13 not not PART eurjchem-119 63 14     SPACE eurjchem-119 63 15 available available ADJ eurjchem-119 63 16     SPACE eurjchem-119 63 17 in in ADP eurjchem-119 63 18     SPACE eurjchem-119 63 19 dft dft NOUN eurjchem-119 63 20     SPACE eurjchem-119 63 21 for for ADP eurjchem-119 63 22     SPACE eurjchem-119 63 23 analysis analysis NOUN eurjchem-119 63 24 , , PUNCT eurjchem-119 63 25     SPACE eurjchem-119 63 26 and and CCONJ eurjchem-119 63 27     SPACE eurjchem-119 63 28 the the DET eurjchem-119 63 29     SPACE eurjchem-119 63 30 single single ADJ eurjchem-119 63 31     SPACE eurjchem-119 63 32 ks ks NOUN eurjchem-119 63 33     SPACE eurjchem-119 63 34 determinant determinant ADJ eurjchem-119 63 35     SPACE eurjchem-119 63 36 describes describe VERB eurjchem-119 63 37     SPACE eurjchem-119 63 38 hypothetical hypothetical ADJ eurjchem-119 63 39     SPACE eurjchem-119 63 40 system system NOUN eurjchem-119 63 41     SPACE eurjchem-119 63 42 of of ADP eurjchem-119 63 43     SPACE eurjchem-119 63 44 noninteracting noninteracting NOUN eurjchem-119 63 45     SPACE eurjchem-119 63 46 electrons electron NOUN eurjchem-119 63 47     SPACE eurjchem-119 63 48 used use VERB eurjchem-119 63 49     SPACE eurjchem-119 63 50 in in ADP eurjchem-119 63 51     SPACE eurjchem-119 63 52 the the DET eurjchem-119 63 53     SPACE eurjchem-119 63 54 ks ks NOUN eurjchem-119 63 55     SPACE eurjchem-119 63 56 theory theory NOUN eurjchem-119 63 57 , , PUNCT eurjchem-119 63 58     SPACE eurjchem-119 63 59 rather rather ADV eurjchem-119 63 60     SPACE eurjchem-119 63 61 than than ADP eurjchem-119 63 62     SPACE eurjchem-119 63 63 a a DET eurjchem-119 63 64     SPACE eurjchem-119 63 65 molecular molecular ADJ eurjchem-119 63 66     SPACE eurjchem-119 63 67 system system NOUN eurjchem-119 63 68     SPACE eurjchem-119 63 69 of of ADP eurjchem-119 63 70     SPACE eurjchem-119 63 71 interest interest NOUN eurjchem-119 63 72 . . PUNCT eurjchem-119 63 73     SPACE eurjchem-119 64 1 despite despite SCONJ eurjchem-119 64 2     SPACE eurjchem-119 64 3 the the DET eurjchem-119 64 4     SPACE eurjchem-119 64 5 single single ADJ eurjchem-119 64 6     SPACE eurjchem-119 64 7 determinant determinant ADJ eurjchem-119 64 8     SPACE eurjchem-119 64 9 appearance appearance NOUN eurjchem-119 64 10 , , PUNCT eurjchem-119 64 11     SPACE eurjchem-119 64 12 dft dft PROPN eurjchem-119 64 13     SPACE eurjchem-119 64 14 is be AUX eurjchem-119 64 15     SPACE eurjchem-119 64 16 not not PART eurjchem-119 64 17     SPACE eurjchem-119 64 18 a a DET eurjchem-119 64 19     SPACE eurjchem-119 64 20 single single ADJ eurjchem-119 64 21     SPACE eurjchem-119 64 22 reference reference NOUN eurjchem-119 64 23     SPACE eurjchem-119 64 24 method method NOUN eurjchem-119 64 25 . . PUNCT eurjchem-119 64 26     SPACE eurjchem-119 65 1 this this DET eurjchem-119 65 2     SPACE eurjchem-119 65 3 statement statement NOUN eurjchem-119 65 4     SPACE eurjchem-119 65 5 becomes become VERB eurjchem-119 65 6     SPACE eurjchem-119 65 7 apparent apparent ADJ eurjchem-119 65 8     SPACE eurjchem-119 65 9 when when SCONJ eurjchem-119 65 10     SPACE eurjchem-119 65 11 the the DET eurjchem-119 65 12     SPACE eurjchem-119 65 13 fermi fermi NOUN eurjchem-119 65 14     SPACE eurjchem-119 65 15 broadening broadening NOUN eurjchem-119 65 16     SPACE eurjchem-119 65 17 is be AUX eurjchem-119 65 18     SPACE eurjchem-119 65 19 applied apply VERB eurjchem-119 65 20     SPACE eurjchem-119 65 21 to to ADP eurjchem-119 65 22     SPACE eurjchem-119 65 23 the the DET eurjchem-119 65 24     SPACE eurjchem-119 65 25 occupation occupation NOUN eurjchem-119 65 26     SPACE eurjchem-119 65 27 numbers number NOUN eurjchem-119 65 28 , , PUNCT eurjchem-119 65 29     SPACE eurjchem-119 65 30 and and CCONJ eurjchem-119 65 31     SPACE eurjchem-119 65 32 these these PRON eurjchem-119 65 33     SPACE eurjchem-119 65 34 fractionally fractionally ADV eurjchem-119 65 35     SPACE eurjchem-119 65 36 occupied occupy VERB eurjchem-119 65 37     SPACE eurjchem-119 65 38 ks ks NOUN eurjchem-119 65 39     SPACE eurjchem-119 65 40 orbitals orbital NOUN eurjchem-119 65 41     SPACE eurjchem-119 65 42 are be AUX eurjchem-119 65 43     SPACE eurjchem-119 65 44 compared compare VERB eurjchem-119 65 45     SPACE eurjchem-119 65 46 with with ADP eurjchem-119 65 47     SPACE eurjchem-119 65 48 natural natural ADJ eurjchem-119 65 49     SPACE eurjchem-119 65 50 orbitals orbital NOUN eurjchem-119 65 51 , , PUNCT eurjchem-119 65 52     SPACE eurjchem-119 65 53 obtained obtain VERB eurjchem-119 65 54     SPACE eurjchem-119 65 55 in in ADP eurjchem-119 65 56     SPACE eurjchem-119 65 57 one one NOUN eurjchem-119 65 58     SPACE eurjchem-119 65 59 of of ADP eurjchem-119 65 60     SPACE eurjchem-119 65 61 wavefunction wavefunction NOUN eurjchem-119 65 62     SPACE eurjchem-119 65 63 based base VERB eurjchem-119 65 64     SPACE eurjchem-119 65 65 methods method NOUN eurjchem-119 65 66     SPACE eurjchem-119 66 1 [ [ X eurjchem-119 66 2 34 34 NUM eurjchem-119 66 3 ] ] PUNCT eurjchem-119 66 4 . . PUNCT eurjchem-119 66 5     SPACE eurjchem-119 67 1 from from ADP eurjchem-119 67 2     SPACE eurjchem-119 67 3 a a DET eurjchem-119 67 4     SPACE eurjchem-119 67 5 practical practical ADJ eurjchem-119 67 6     SPACE eurjchem-119 67 7 standpoint standpoint NOUN eurjchem-119 67 8 , , PUNCT eurjchem-119 67 9     SPACE eurjchem-119 67 10 approximate approximate ADJ eurjchem-119 67 11     SPACE eurjchem-119 67 12 hybrid hybrid NOUN eurjchem-119 67 13     SPACE eurjchem-119 67 14 exchange‐correlation exchange‐correlation NOUN eurjchem-119 67 15     SPACE eurjchem-119 67 16 functionals functional VERB eurjchem-119 67 17     SPACE eurjchem-119 67 18 ( ( PUNCT eurjchem-119 67 19 such such ADJ eurjchem-119 67 20     SPACE eurjchem-119 67 21 as as ADP eurjchem-119 67 22     SPACE eurjchem-119 67 23 b3lyp b3lyp NOUN eurjchem-119 67 24     SPACE eurjchem-119 68 1 [ [ X eurjchem-119 68 2 35 35 NUM eurjchem-119 68 3 ] ] SYM eurjchem-119 68 4 ) ) PUNCT eurjchem-119 68 5     SPACE eurjchem-119 68 6 result result VERB eurjchem-119 68 7     SPACE eurjchem-119 68 8 in in ADP eurjchem-119 68 9     SPACE eurjchem-119 68 10 energies energy NOUN eurjchem-119 68 11     SPACE eurjchem-119 68 12 close close VERB eurjchem-119 68 13     SPACE eurjchem-119 68 14 to to PART eurjchem-119 68 15     SPACE eurjchem-119 68 16 coupled couple VERB eurjchem-119 68 17     SPACE eurjchem-119 68 18 cluster cluster NOUN eurjchem-119 68 19     SPACE eurjchem-119 68 20 models model NOUN eurjchem-119 68 21     SPACE eurjchem-119 68 22 in in ADP eurjchem-119 68 23     SPACE eurjchem-119 68 24 quality quality NOUN eurjchem-119 68 25     SPACE eurjchem-119 68 26 [ [ X eurjchem-119 68 27 32 32 NUM eurjchem-119 68 28 ] ] PUNCT eurjchem-119 68 29 . . PUNCT eurjchem-119 68 30     SPACE eurjchem-119 69 1 there there PRON eurjchem-119 69 2     SPACE eurjchem-119 69 3 are be AUX eurjchem-119 69 4     SPACE eurjchem-119 69 5 several several ADJ eurjchem-119 69 6     SPACE eurjchem-119 69 7 extensions extension NOUN eurjchem-119 69 8     SPACE eurjchem-119 69 9 of of ADP eurjchem-119 69 10     SPACE eurjchem-119 69 11 dft dft PROPN eurjchem-119 69 12 , , PUNCT eurjchem-119 69 13     SPACE eurjchem-119 69 14 developed develop VERB eurjchem-119 69 15     SPACE eurjchem-119 69 16 to to PART eurjchem-119 69 17     SPACE eurjchem-119 69 18 describe describe VERB eurjchem-119 69 19     SPACE eurjchem-119 69 20 the the DET eurjchem-119 69 21     SPACE eurjchem-119 69 22 excited excited ADJ eurjchem-119 69 23     SPACE eurjchem-119 69 24 states state NOUN eurjchem-119 69 25 . . PUNCT eurjchem-119 69 26     SPACE eurjchem-119 70 1 one one NUM eurjchem-119 70 2     SPACE eurjchem-119 70 3 approach approach NOUN eurjchem-119 70 4     SPACE eurjchem-119 70 5 is be AUX eurjchem-119 70 6     SPACE eurjchem-119 70 7 to to PART eurjchem-119 70 8     SPACE eurjchem-119 70 9 use use VERB eurjchem-119 70 10     SPACE eurjchem-119 70 11 multireference multireference NOUN eurjchem-119 70 12     SPACE eurjchem-119 70 13 strategies strategy NOUN eurjchem-119 70 14     SPACE eurjchem-119 70 15 [ [ X eurjchem-119 70 16 36‐39 36‐39 NUM eurjchem-119 70 17 ] ] PUNCT eurjchem-119 70 18 . . PUNCT eurjchem-119 70 19     SPACE eurjchem-119 71 1 more more ADV eurjchem-119 71 2     SPACE eurjchem-119 71 3 often often ADV eurjchem-119 71 4 , , PUNCT eurjchem-119 71 5     SPACE eurjchem-119 71 6 however however ADV eurjchem-119 71 7 , , PUNCT eurjchem-119 71 8     SPACE eurjchem-119 71 9 dft dft PROPN eurjchem-119 71 10     SPACE eurjchem-119 71 11 is be AUX eurjchem-119 71 12     SPACE eurjchem-119 71 13 combined combine VERB eurjchem-119 71 14     SPACE eurjchem-119 71 15 with with ADP eurjchem-119 71 16     SPACE eurjchem-119 71 17 the the DET eurjchem-119 71 18     SPACE eurjchem-119 71 19 time time NOUN eurjchem-119 71 20     SPACE eurjchem-119 71 21 dependent dependent ADJ eurjchem-119 71 22     SPACE eurjchem-119 71 23 perturbation perturbation NOUN eurjchem-119 71 24     SPACE eurjchem-119 71 25 theory theory NOUN eurjchem-119 71 26     SPACE eurjchem-119 71 27 approach approach NOUN eurjchem-119 71 28 , , PUNCT eurjchem-119 71 29     SPACE eurjchem-119 71 30 which which PRON eurjchem-119 71 31     SPACE eurjchem-119 71 32 we we PRON eurjchem-119 71 33     SPACE eurjchem-119 71 34 shall shall AUX eurjchem-119 71 35     SPACE eurjchem-119 71 36 briefly briefly NOUN eurjchem-119 71 37     SPACE eurjchem-119 71 38 review review VERB eurjchem-119 71 39     SPACE eurjchem-119 71 40 next next ADV eurjchem-119 71 41 . . PUNCT eurjchem-119 71 42     SPACE eurjchem-119 72 1 instead instead ADV eurjchem-119 72 2     SPACE eurjchem-119 72 3 of of ADP eurjchem-119 72 4     SPACE eurjchem-119 72 5 obtaining obtain VERB eurjchem-119 72 6     SPACE eurjchem-119 72 7 lowest low ADJ eurjchem-119 72 8     SPACE eurjchem-119 72 9 energy energy NOUN eurjchem-119 72 10     SPACE eurjchem-119 72 11 solutions solution NOUN eurjchem-119 72 12     SPACE eurjchem-119 72 13 to to ADP eurjchem-119 72 14     SPACE eurjchem-119 72 15 the the DET eurjchem-119 72 16     SPACE eurjchem-119 72 17 schrödinger schrödinger ADJ eurjchem-119 72 18     SPACE eurjchem-119 72 19 equation equation NOUN eurjchem-119 72 20     SPACE eurjchem-119 72 21 based base VERB eurjchem-119 72 22     SPACE eurjchem-119 72 23 on on ADP eurjchem-119 72 24     SPACE eurjchem-119 72 25 the the DET eurjchem-119 72 26     SPACE eurjchem-119 72 27 variational variational ADJ eurjchem-119 72 28     SPACE eurjchem-119 72 29 principle principle NOUN eurjchem-119 72 30 , , PUNCT eurjchem-119 72 31     SPACE eurjchem-119 72 32 excited excite VERB eurjchem-119 72 33     SPACE eurjchem-119 72 34 states state NOUN eurjchem-119 72 35     SPACE eurjchem-119 72 36 can can AUX eurjchem-119 72 37     SPACE eurjchem-119 72 38 be be AUX eurjchem-119 72 39     SPACE eurjchem-119 72 40 described describe VERB eurjchem-119 72 41     SPACE eurjchem-119 72 42 by by ADP eurjchem-119 72 43     SPACE eurjchem-119 72 44 the the DET eurjchem-119 72 45     SPACE eurjchem-119 72 46 time‐dependent time‐dependent NOUN eurjchem-119 72 47     SPACE eurjchem-119 72 48 perturbation perturbation NOUN eurjchem-119 72 49     SPACE eurjchem-119 72 50 theory theory NOUN eurjchem-119 72 51     SPACE eurjchem-119 72 52 treatment treatment NOUN eurjchem-119 72 53     SPACE eurjchem-119 72 54 as as ADP eurjchem-119 72 55     SPACE eurjchem-119 72 56 interaction interaction NOUN eurjchem-119 72 57     SPACE eurjchem-119 72 58 between between ADP eurjchem-119 72 59     SPACE eurjchem-119 72 60 the the DET eurjchem-119 72 61     SPACE eurjchem-119 72 62 molecular molecular ADJ eurjchem-119 72 63     SPACE eurjchem-119 72 64 system system NOUN eurjchem-119 72 65     SPACE eurjchem-119 72 66 and and CCONJ eurjchem-119 72 67     SPACE eurjchem-119 72 68 the the DET eurjchem-119 72 69     SPACE eurjchem-119 72 70 electric electric ADJ eurjchem-119 72 71     SPACE eurjchem-119 72 72 field field NOUN eurjchem-119 72 73     SPACE eurjchem-119 73 1 [ [ X eurjchem-119 73 2 40 40 NUM eurjchem-119 73 3 ] ] PUNCT eurjchem-119 73 4 . . PUNCT eurjchem-119 73 5     SPACE eurjchem-119 74 1 several several ADJ eurjchem-119 74 2     SPACE eurjchem-119 74 3 formalisms formalism NOUN eurjchem-119 74 4     SPACE eurjchem-119 74 5 had have AUX eurjchem-119 74 6     SPACE eurjchem-119 74 7 been be AUX eurjchem-119 74 8     SPACE eurjchem-119 74 9 developed develop VERB eurjchem-119 74 10     SPACE eurjchem-119 74 11 to to PART eurjchem-119 74 12     SPACE eurjchem-119 74 13 obtain obtain VERB eurjchem-119 74 14     SPACE eurjchem-119 74 15 excitation excitation NOUN eurjchem-119 74 16     SPACE eurjchem-119 74 17 energies energy NOUN eurjchem-119 74 18     SPACE eurjchem-119 74 19 and and CCONJ eurjchem-119 74 20     SPACE eurjchem-119 74 21 transition transition NOUN eurjchem-119 74 22     SPACE eurjchem-119 74 23 dipoles dipole VERB eurjchem-119 74 24     SPACE eurjchem-119 74 25 directly directly ADV eurjchem-119 74 26     SPACE eurjchem-119 75 1 [ [ X eurjchem-119 75 2 41 41 NUM eurjchem-119 75 3 ] ] PUNCT eurjchem-119 75 4 , , PUNCT eurjchem-119 75 5     SPACE eurjchem-119 75 6 including include VERB eurjchem-119 75 7     SPACE eurjchem-119 75 8 the the DET eurjchem-119 75 9     SPACE eurjchem-119 75 10 equation equation NOUN eurjchem-119 75 11     SPACE eurjchem-119 75 12 of of ADP eurjchem-119 75 13     SPACE eurjchem-119 75 14 motion motion NOUN eurjchem-119 75 15     SPACE eurjchem-119 75 16 ( ( PUNCT eurjchem-119 75 17 eom eom PROPN eurjchem-119 75 18 ) ) PUNCT eurjchem-119 75 19     SPACE eurjchem-119 75 20 and and CCONJ eurjchem-119 75 21     SPACE eurjchem-119 75 22 polarization polarization NOUN eurjchem-119 75 23     SPACE eurjchem-119 75 24 propagator propagator NOUN eurjchem-119 75 25     SPACE eurjchem-119 75 26 approaches approach NOUN eurjchem-119 75 27 . . PUNCT eurjchem-119 75 28     SPACE eurjchem-119 76 1 when when SCONJ eurjchem-119 76 2     SPACE eurjchem-119 76 3 the the DET eurjchem-119 76 4     SPACE eurjchem-119 76 5 terms term NOUN eurjchem-119 76 6     SPACE eurjchem-119 76 7 of of ADP eurjchem-119 76 8     SPACE eurjchem-119 76 9 second second NOUN eurjchem-119 76 10     SPACE eurjchem-119 76 11 and and CCONJ eurjchem-119 76 12     SPACE eurjchem-119 76 13 higher high ADJ eurjchem-119 76 14     SPACE eurjchem-119 76 15 order order NOUN eurjchem-119 76 16     SPACE eurjchem-119 76 17 in in ADP eurjchem-119 76 18     SPACE eurjchem-119 76 19 the the DET eurjchem-119 76 20     SPACE eurjchem-119 76 21 external external NOUN eurjchem-119 76 22     SPACE eurjchem-119 76 23 filed file VERB eurjchem-119 76 24     SPACE eurjchem-119 76 25 are be AUX eurjchem-119 76 26     SPACE eurjchem-119 76 27 neglected neglect VERB eurjchem-119 76 28     SPACE eurjchem-119 76 29 ( ( PUNCT eurjchem-119 76 30 linear linear ADJ eurjchem-119 76 31     SPACE eurjchem-119 76 32 response response NOUN eurjchem-119 76 33 , , PUNCT eurjchem-119 76 34     SPACE eurjchem-119 76 35 lr lr NOUN eurjchem-119 76 36 ) ) PUNCT eurjchem-119 76 37 , , PUNCT eurjchem-119 76 38     SPACE eurjchem-119 76 39 and and CCONJ eurjchem-119 76 40     SPACE eurjchem-119 76 41 the the DET eurjchem-119 76 42     SPACE eurjchem-119 76 43 hf hf NOUN eurjchem-119 76 44     SPACE eurjchem-119 76 45 method method NOUN eurjchem-119 76 46     SPACE eurjchem-119 76 47 is be AUX eurjchem-119 76 48     SPACE eurjchem-119 76 49 adopted adopt VERB eurjchem-119 76 50     SPACE eurjchem-119 76 51 for for ADP eurjchem-119 76 52     SPACE eurjchem-119 76 53 description description NOUN eurjchem-119 76 54     SPACE eurjchem-119 76 55 of of ADP eurjchem-119 76 56     SPACE eurjchem-119 76 57 the the DET eurjchem-119 76 58     SPACE eurjchem-119 76 59 ground ground NOUN eurjchem-119 76 60     SPACE eurjchem-119 76 61 state state NOUN eurjchem-119 76 62 , , PUNCT eurjchem-119 76 63     SPACE eurjchem-119 76 64 the the DET eurjchem-119 76 65     SPACE eurjchem-119 76 66 approach approach NOUN eurjchem-119 76 67     SPACE eurjchem-119 76 68 is be AUX eurjchem-119 76 69     SPACE eurjchem-119 76 70 called call VERB eurjchem-119 76 71     SPACE eurjchem-119 76 72 time‐ time‐ NOUN eurjchem-119 76 73 dependent dependent ADJ eurjchem-119 76 74     SPACE eurjchem-119 76 75 hartree‐fock hartree‐fock NOUN eurjchem-119 76 76     SPACE eurjchem-119 76 77 ( ( PUNCT eurjchem-119 76 78 tdhf tdhf NOUN eurjchem-119 76 79 ) ) PUNCT eurjchem-119 76 80     SPACE eurjchem-119 76 81 method method NOUN eurjchem-119 76 82 , , PUNCT eurjchem-119 76 83     SPACE eurjchem-119 76 84 also also ADV eurjchem-119 76 85     SPACE eurjchem-119 76 86 known know VERB eurjchem-119 76 87     SPACE eurjchem-119 76 88 as as ADP eurjchem-119 76 89     SPACE eurjchem-119 76 90 random random ADJ eurjchem-119 76 91     SPACE eurjchem-119 76 92 phase phase NOUN eurjchem-119 76 93     SPACE eurjchem-119 76 94 approximation approximation NOUN eurjchem-119 76 95     SPACE eurjchem-119 76 96 ( ( PUNCT eurjchem-119 76 97 rpa rpa PROPN eurjchem-119 76 98 ) ) PUNCT eurjchem-119 76 99 . . PUNCT eurjchem-119 76 100     SPACE eurjchem-119 77 1 when when SCONJ eurjchem-119 77 2     SPACE eurjchem-119 77 3 applied apply VERB eurjchem-119 77 4     SPACE eurjchem-119 77 5 to to PART eurjchem-119 77 6     SPACE eurjchem-119 77 7 dft dft PROPN eurjchem-119 77 8     SPACE eurjchem-119 77 9 ground ground NOUN eurjchem-119 77 10     SPACE eurjchem-119 77 11 state state NOUN eurjchem-119 77 12     SPACE eurjchem-119 78 1 [ [ X eurjchem-119 78 2 28,42 28,42 NOUN eurjchem-119 78 3 ] ] X eurjchem-119 78 4 , , PUNCT eurjchem-119 78 5     SPACE eurjchem-119 78 6 the the DET eurjchem-119 78 7     SPACE eurjchem-119 78 8 lr lr NOUN eurjchem-119 78 9     SPACE eurjchem-119 78 10 approximation approximation NOUN eurjchem-119 78 11     SPACE eurjchem-119 78 12 is be AUX eurjchem-119 78 13     SPACE eurjchem-119 78 14 often often ADV eurjchem-119 78 15     SPACE eurjchem-119 78 16 called call VERB eurjchem-119 78 17     SPACE eurjchem-119 78 18 lr‐ lr‐ NOUN eurjchem-119 78 19 dft dft PROPN eurjchem-119 78 20 , , PUNCT eurjchem-119 78 21     SPACE eurjchem-119 78 22 or or CCONJ eurjchem-119 78 23     SPACE eurjchem-119 78 24 td‐dft td‐dft NOUN eurjchem-119 78 25 . . PUNCT eurjchem-119 78 26     SPACE eurjchem-119 79 1 the the DET eurjchem-119 79 2     SPACE eurjchem-119 79 3 lr‐dft lr‐dft NOUN eurjchem-119 79 4     SPACE eurjchem-119 79 5 method method NOUN eurjchem-119 79 6     SPACE eurjchem-119 79 7 results result NOUN eurjchem-119 79 8     SPACE eurjchem-119 79 9 in in ADP eurjchem-119 79 10     SPACE eurjchem-119 79 11 non‐hermitian non‐hermitian ADJ eurjchem-119 79 12     SPACE eurjchem-119 79 13 eigenvalue eigenvalue NOUN eurjchem-119 79 14     SPACE eurjchem-119 79 15 problem problem NOUN eurjchem-119 79 16 : : PUNCT eurjchem-119 79 17         SPACE eurjchem-119 79 18   PROPN eurjchem-119 79 19   PROPN eurjchem-119 79 20   X eurjchem-119 79 21   NOUN eurjchem-119 79 22   VERB eurjchem-119 79 23   PROPN eurjchem-119 79 24   PROPN eurjchem-119 79 25   PROPN eurjchem-119 79 26   PRON eurjchem-119 79 27   NOUN eurjchem-119 79 28   VERB eurjchem-119 79 29   PROPN eurjchem-119 79 30   NOUN eurjchem-119 79 31   NOUN eurjchem-119 79 32   PROPN eurjchem-119 79 33   NOUN eurjchem-119 79 34   PROPN eurjchem-119 79 35   NOUN eurjchem-119 79 36   PUNCT eurjchem-119 79 37 y y PROPN eurjchem-119 79 38 x x SYM eurjchem-119 79 39 y y PROPN eurjchem-119 79 40 x x X eurjchem-119 79 41 ab ab PROPN eurjchem-119 79 42 ba ba PROPN eurjchem-119 79 43                                                                                                                           SPACE eurjchem-119 79 44 ( ( PUNCT eurjchem-119 79 45 1 1 NUM eurjchem-119 79 46 ) ) PUNCT eurjchem-119 79 47         SPACE eurjchem-119 79 48 solution solution NOUN eurjchem-119 79 49     SPACE eurjchem-119 79 50 to to ADP eurjchem-119 79 51     SPACE eurjchem-119 79 52 which which PRON eurjchem-119 79 53     SPACE eurjchem-119 79 54 are be AUX eurjchem-119 79 55     SPACE eurjchem-119 79 56 the the DET eurjchem-119 79 57     SPACE eurjchem-119 79 58 excitation excitation NOUN eurjchem-119 79 59     SPACE eurjchem-119 79 60 energies energy NOUN eurjchem-119 79 61     SPACE eurjchem-119 79 62 ωα ωα NOUN eurjchem-119 79 63     SPACE eurjchem-119 79 64 and and CCONJ eurjchem-119 79 65     SPACE eurjchem-119 79 66 transition transition NOUN eurjchem-119 79 67     SPACE eurjchem-119 79 68 density density NOUN eurjchem-119 79 69     SPACE eurjchem-119 79 70 matrices matrix NOUN eurjchem-119 79 71     SPACE eurjchem-119 79 72 ξα ξα ADJ eurjchem-119 79 73     SPACE eurjchem-119 79 74 for for ADP eurjchem-119 79 75     SPACE eurjchem-119 79 76 the the DET eurjchem-119 79 77     SPACE eurjchem-119 79 78 ground ground NOUN eurjchem-119 79 79     SPACE eurjchem-119 79 80 to to PART eurjchem-119 79 81     SPACE eurjchem-119 79 82 excited excited VERB eurjchem-119 79 83     SPACE eurjchem-119 79 84 state state NOUN eurjchem-119 79 85     SPACE eurjchem-119 79 86 transitions transition NOUN eurjchem-119 79 87 . . PUNCT eurjchem-119 79 88     SPACE eurjchem-119 80 1 in in ADP eurjchem-119 80 2     SPACE eurjchem-119 80 3 the the DET eurjchem-119 80 4     SPACE eurjchem-119 80 5 basis basis NOUN eurjchem-119 80 6     SPACE eurjchem-119 80 7 of of ADP eurjchem-119 80 8     SPACE eurjchem-119 80 9 occupied occupy VERB eurjchem-119 80 10     SPACE eurjchem-119 80 11 ( ( PUNCT eurjchem-119 80 12 i i PROPN eurjchem-119 80 13 , , PUNCT eurjchem-119 80 14 j j PROPN eurjchem-119 80 15 ) ) PUNCT eurjchem-119 80 16     SPACE eurjchem-119 80 17 and and CCONJ eurjchem-119 80 18     SPACE eurjchem-119 80 19 vacant vacant NOUN eurjchem-119 80 20     SPACE eurjchem-119 80 21 ( ( PUNCT eurjchem-119 80 22 a a DET eurjchem-119 80 23 , , PUNCT eurjchem-119 80 24 b b NOUN eurjchem-119 80 25 ) ) PUNCT eurjchem-119 80 26     SPACE eurjchem-119 80 27 ks ks NOUN eurjchem-119 80 28     SPACE eurjchem-119 80 29 orbitals orbital NOUN eurjchem-119 80 30     SPACE eurjchem-119 80 31 of of ADP eurjchem-119 80 32     SPACE eurjchem-119 80 33 σ σ PROPN eurjchem-119 80 34 , , PUNCT eurjchem-119 80 35 τ τ PROPN eurjchem-119 80 36       SPACE eurjchem-119 80 37 subsets subset NOUN eurjchem-119 80 38     SPACE eurjchem-119 80 39 ( ( PUNCT eurjchem-119 80 40 σ σ PROPN eurjchem-119 80 41 , , PUNCT eurjchem-119 80 42 τ τ PROPN eurjchem-119 80 43 = = PROPN eurjchem-119 80 44 α α PROPN eurjchem-119 80 45 , , PUNCT eurjchem-119 80 46 β β NOUN eurjchem-119 80 47 ) ) PUNCT eurjchem-119 80 48 , , PUNCT eurjchem-119 80 49     SPACE eurjchem-119 80 50 transition transition NOUN eurjchem-119 80 51     SPACE eurjchem-119 80 52 density density NOUN eurjchem-119 80 53     SPACE eurjchem-119 80 54 is be AUX eurjchem-119 80 55     SPACE eurjchem-119 80 56 block‐diagonal block‐diagonal ADJ eurjchem-119 80 57     SPACE eurjchem-119 80 58 with with ADP eurjchem-119 80 59     SPACE eurjchem-119 80 60 occupied‐vacant occupied‐vacant ADJ eurjchem-119 80 61     SPACE eurjchem-119 80 62 iax iax NOUN eurjchem-119 80 63 ) ) PUNCT eurjchem-119 80 64 ( ( PUNCT eurjchem-119 80 65   X eurjchem-119 80 66     SPACE eurjchem-119 80 67 and and CCONJ eurjchem-119 80 68     SPACE eurjchem-119 80 69 vacant‐occupied vacant‐occupie VERB eurjchem-119 80 70     SPACE eurjchem-119 80 71 aiy aiy NOUN eurjchem-119 80 72 ) ) PUNCT eurjchem-119 80 73 ( ( PUNCT eurjchem-119 80 74   X eurjchem-119 80 75     SPACE eurjchem-119 80 76 blocks block NOUN eurjchem-119 80 77     SPACE eurjchem-119 80 78 being be AUX eurjchem-119 80 79     SPACE eurjchem-119 80 80 nonzero nonzero NOUN eurjchem-119 80 81 . . PUNCT eurjchem-119 80 82     SPACE eurjchem-119 80 83 matrices matrice VERB eurjchem-119 80 84     SPACE eurjchem-119 80 85 a a PRON eurjchem-119 80 86     SPACE eurjchem-119 80 87 and and CCONJ eurjchem-119 80 88     SPACE eurjchem-119 80 89 b b NOUN eurjchem-119 80 90     SPACE eurjchem-119 80 91 are be AUX eurjchem-119 80 92     SPACE eurjchem-119 80 93 defined define VERB eurjchem-119 80 94     SPACE eurjchem-119 80 95 as as ADP eurjchem-119 80 96         SPACE eurjchem-119 80 97   PROPN eurjchem-119 80 98   NOUN eurjchem-119 80 99 bjaiiaijabbjai bjaiiaijabbjai PROPN eurjchem-119 80 100 ka ka PROPN eurjchem-119 80 101 , , PUNCT eurjchem-119 80 102 , , PUNCT eurjchem-119 80 103 ) ) PUNCT eurjchem-119 80 104 ( ( PUNCT eurjchem-119 80 105   PUNCT eurjchem-119 80 106         SPACE eurjchem-119 80 107 and and CCONJ eurjchem-119 80 108           SPACE eurjchem-119 80 109   NOUN eurjchem-119 80 110 jbaibjai jbaibjai PROPN eurjchem-119 80 111 kb kb PROPN eurjchem-119 80 112 , , PUNCT eurjchem-119 80 113 , , PUNCT eurjchem-119 80 114   PRON eurjchem-119 80 115                                                                                                                                                         SPACE eurjchem-119 80 116 ( ( PUNCT eurjchem-119 80 117 2 2 NUM eurjchem-119 80 118 ) ) PUNCT eurjchem-119 80 119         SPACE eurjchem-119 80 120 for for ADP eurjchem-119 80 121     SPACE eurjchem-119 80 122 the the DET eurjchem-119 80 123     SPACE eurjchem-119 80 124 hybrid hybrid NOUN eurjchem-119 80 125     SPACE eurjchem-119 80 126 dft dft NOUN eurjchem-119 80 127     SPACE eurjchem-119 80 128 with with ADP eurjchem-119 80 129     SPACE eurjchem-119 80 130 chf chf NOUN eurjchem-119 80 131     SPACE eurjchem-119 80 132 fraction fraction NOUN eurjchem-119 80 133     SPACE eurjchem-119 80 134 of of ADP eurjchem-119 80 135     SPACE eurjchem-119 80 136 the the DET eurjchem-119 80 137     SPACE eurjchem-119 80 138 hf hf NOUN eurjchem-119 80 139     SPACE eurjchem-119 80 140 exchange exchange NOUN eurjchem-119 80 141 , , PUNCT eurjchem-119 80 142     SPACE eurjchem-119 80 143 the the DET eurjchem-119 80 144     SPACE eurjchem-119 80 145 coupling coupling NOUN eurjchem-119 80 146     SPACE eurjchem-119 80 147 matrix matrix NOUN eurjchem-119 80 148     SPACE eurjchem-119 80 149 k k X eurjchem-119 80 150     SPACE eurjchem-119 80 151 is be AUX eurjchem-119 80 152     SPACE eurjchem-119 80 153 expressed express VERB eurjchem-119 80 154     SPACE eurjchem-119 80 155 through through ADP eurjchem-119 80 156     SPACE eurjchem-119 80 157 the the DET eurjchem-119 80 158     SPACE eurjchem-119 80 159 second second ADJ eurjchem-119 80 160     SPACE eurjchem-119 80 161 derivatives derivative NOUN eurjchem-119 80 162     SPACE eurjchem-119 80 163 of of ADP eurjchem-119 80 164     SPACE eurjchem-119 80 165 the the DET eurjchem-119 80 166     SPACE eurjchem-119 80 167 exchange‐correlation exchange‐correlation NOUN eurjchem-119 80 168     SPACE eurjchem-119 80 169 functional functional ADJ eurjchem-119 80 170     SPACE eurjchem-119 80 171 w w PROPN eurjchem-119 80 172 , , PUNCT eurjchem-119 80 173     SPACE eurjchem-119 80 174 coulomb coulomb NOUN eurjchem-119 80 175     SPACE eurjchem-119 80 176 and and CCONJ eurjchem-119 80 177     SPACE eurjchem-119 80 178 exchange exchange NOUN eurjchem-119 80 179     SPACE eurjchem-119 80 180 integrals integral NOUN eurjchem-119 80 181     SPACE eurjchem-119 80 182 as as ADP eurjchem-119 80 183 : : PUNCT eurjchem-119 80 184         SPACE eurjchem-119 80 185 ) ) PUNCT eurjchem-119 80 186 |()|()||)(1 |()|()||)(1 PROPN eurjchem-119 80 187 ( ( PUNCT eurjchem-119 80 188 , , PUNCT eurjchem-119 80 189 ijabcjbiajbwiack ijabcjbiajbwiack NOUN eurjchem-119 80 190 hfhfbjai hfhfbjai ADV eurjchem-119 81 1   INTJ eurjchem-119 81 2   PUNCT eurjchem-119 81 3                                   SPACE eurjchem-119 81 4 ( ( PUNCT eurjchem-119 81 5 3 3 NUM eurjchem-119 81 6 ) ) PUNCT eurjchem-119 81 7         SPACE eurjchem-119 81 8 the the DET eurjchem-119 81 9     SPACE eurjchem-119 81 10 rpa rpa NOUN eurjchem-119 81 11 , , PUNCT eurjchem-119 81 12     SPACE eurjchem-119 81 13 or or CCONJ eurjchem-119 81 14     SPACE eurjchem-119 81 15 tdhf tdhf NOUN eurjchem-119 81 16 , , PUNCT eurjchem-119 81 17     SPACE eurjchem-119 81 18 equation equation NOUN eurjchem-119 81 19     SPACE eurjchem-119 81 20 is be AUX eurjchem-119 81 21     SPACE eurjchem-119 81 22 then then ADV eurjchem-119 81 23     SPACE eurjchem-119 81 24 a a DET eurjchem-119 81 25     SPACE eurjchem-119 81 26 limiting limit VERB eurjchem-119 81 27     SPACE eurjchem-119 81 28 case case NOUN eurjchem-119 81 29     SPACE eurjchem-119 81 30 with with ADP eurjchem-119 81 31     SPACE eurjchem-119 81 32 chf=1 chf=1 ADJ eurjchem-119 81 33 , , PUNCT eurjchem-119 81 34     SPACE eurjchem-119 81 35 where where SCONJ eurjchem-119 81 36     SPACE eurjchem-119 81 37 the the DET eurjchem-119 81 38     SPACE eurjchem-119 81 39 matrix matrix NOUN eurjchem-119 81 40     SPACE eurjchem-119 81 41 a a DET eurjchem-119 81 42     SPACE eurjchem-119 81 43 consists consist VERB eurjchem-119 81 44     SPACE eurjchem-119 81 45 of of ADP eurjchem-119 81 46     SPACE eurjchem-119 81 47 interactions interaction NOUN eurjchem-119 81 48     SPACE eurjchem-119 81 49 between between ADP eurjchem-119 81 50     SPACE eurjchem-119 81 51 two two NUM eurjchem-119 81 52     SPACE eurjchem-119 81 53 singly‐excited singly‐excited ADJ eurjchem-119 81 54     SPACE eurjchem-119 81 55 configurations configuration NOUN eurjchem-119 81 56     SPACE eurjchem-119 81 57 ) ) PUNCT eurjchem-119 81 58 || || PROPN eurjchem-119 81 59 ( ( PUNCT eurjchem-119 81 60 jbhia jbhia NOUN eurjchem-119 81 61   NOUN eurjchem-119 81 62 , , PUNCT eurjchem-119 81 63     SPACE eurjchem-119 81 64 also also ADV eurjchem-119 81 65     SPACE eurjchem-119 81 66 known know VERB eurjchem-119 81 67     SPACE eurjchem-119 81 68 as as ADP eurjchem-119 81 69     SPACE eurjchem-119 81 70 the the DET eurjchem-119 81 71     SPACE eurjchem-119 81 72 configuration configuration NOUN eurjchem-119 81 73     SPACE eurjchem-119 81 74 interaction interaction NOUN eurjchem-119 81 75     SPACE eurjchem-119 81 76 limited limited ADJ eurjchem-119 81 77     SPACE eurjchem-119 81 78 to to ADP eurjchem-119 81 79     SPACE eurjchem-119 81 80 singles single NOUN eurjchem-119 81 81     SPACE eurjchem-119 81 82 ( ( PUNCT eurjchem-119 81 83 cis cis NOUN eurjchem-119 81 84 ) ) PUNCT eurjchem-119 81 85     SPACE eurjchem-119 81 86 hamiltonian hamiltonian NOUN eurjchem-119 81 87 . . PUNCT eurjchem-119 81 88     SPACE eurjchem-119 82 1 the the DET eurjchem-119 82 2     SPACE eurjchem-119 82 3 matrix matrix NOUN eurjchem-119 82 4     SPACE eurjchem-119 82 5 b b NOUN eurjchem-119 82 6     SPACE eurjchem-119 82 7 includes include VERB eurjchem-119 82 8 , , PUNCT eurjchem-119 82 9     SPACE eurjchem-119 82 10 by by ADP eurjchem-119 82 11     SPACE eurjchem-119 82 12 virtue virtue NOUN eurjchem-119 82 13     SPACE eurjchem-119 82 14 of of ADP eurjchem-119 82 15     SPACE eurjchem-119 82 16 swapping swap VERB eurjchem-119 82 17     SPACE eurjchem-119 82 18 indexes index NOUN eurjchem-119 82 19 , , PUNCT eurjchem-119 82 20     SPACE eurjchem-119 82 21 the the DET eurjchem-119 82 22     SPACE eurjchem-119 82 23 excitations excitation NOUN eurjchem-119 82 24     SPACE eurjchem-119 82 25 from from ADP eurjchem-119 82 26     SPACE eurjchem-119 82 27 virtual virtual ADJ eurjchem-119 82 28     SPACE eurjchem-119 82 29 to to PART eurjchem-119 82 30     SPACE eurjchem-119 82 31 occupied occupy VERB eurjchem-119 82 32     SPACE eurjchem-119 82 33 molecular molecular ADJ eurjchem-119 82 34     SPACE eurjchem-119 82 35 orbitals orbital NOUN eurjchem-119 82 36     SPACE eurjchem-119 82 37 ( ( PUNCT eurjchem-119 82 38 deexcitations deexcitation NOUN eurjchem-119 82 39 ) ) PUNCT eurjchem-119 82 40     SPACE eurjchem-119 82 41 of of ADP eurjchem-119 82 42     SPACE eurjchem-119 82 43 the the DET eurjchem-119 82 44     SPACE eurjchem-119 82 45 form form NOUN eurjchem-119 82 46     SPACE eurjchem-119 82 47 ) ) PUNCT eurjchem-119 82 48 || || PROPN eurjchem-119 82 49 ( ( PUNCT eurjchem-119 82 50 bjhia bjhia NOUN eurjchem-119 82 51   NOUN eurjchem-119 82 52 . . PUNCT eurjchem-119 82 53     SPACE eurjchem-119 83 1 mathematically mathematically ADV eurjchem-119 83 2 , , PUNCT eurjchem-119 83 3     SPACE eurjchem-119 83 4 they they PRON eurjchem-119 83 5     SPACE eurjchem-119 83 6 are be AUX eurjchem-119 83 7     SPACE eurjchem-119 83 8 equivalent equivalent ADJ eurjchem-119 83 9     SPACE eurjchem-119 83 10 to to ADP eurjchem-119 83 11     SPACE eurjchem-119 83 12 the the DET eurjchem-119 83 13     SPACE eurjchem-119 83 14 matrix matrix NOUN eurjchem-119 83 15     SPACE eurjchem-119 83 16 elements element NOUN eurjchem-119 83 17     SPACE eurjchem-119 83 18 between between ADP eurjchem-119 83 19     SPACE eurjchem-119 83 20 the the DET eurjchem-119 83 21     SPACE eurjchem-119 83 22 ground ground NOUN eurjchem-119 83 23     SPACE eurjchem-119 83 24 and and CCONJ eurjchem-119 83 25     SPACE eurjchem-119 83 26 doubly doubly ADV eurjchem-119 83 27     SPACE eurjchem-119 83 28 excited excite VERB eurjchem-119 83 29     SPACE eurjchem-119 83 30 states state VERB eurjchem-119 83 31     SPACE eurjchem-119 83 32 [ [ X eurjchem-119 83 33 43 43 NUM eurjchem-119 83 34 ] ] PUNCT eurjchem-119 83 35 . . PUNCT eurjchem-119 83 36     SPACE eurjchem-119 84 1 thus thus ADV eurjchem-119 84 2 , , PUNCT eurjchem-119 84 3     SPACE eurjchem-119 84 4 lr‐ lr‐ PROPN eurjchem-119 84 5 dft dft NOUN eurjchem-119 84 6     SPACE eurjchem-119 84 7 accounts account NOUN eurjchem-119 84 8     SPACE eurjchem-119 84 9 for for ADP eurjchem-119 84 10     SPACE eurjchem-119 84 11 double double ADJ eurjchem-119 84 12     SPACE eurjchem-119 84 13 excitations excitation NOUN eurjchem-119 84 14     SPACE eurjchem-119 84 15 in in ADP eurjchem-119 84 16     SPACE eurjchem-119 84 17 two two NUM eurjchem-119 84 18     SPACE eurjchem-119 84 19 ways way NOUN eurjchem-119 84 20 : : PUNCT eurjchem-119 84 21     SPACE eurjchem-119 84 22 implicitly implicitly ADV eurjchem-119 84 23 , , PUNCT eurjchem-119 84 24     SPACE eurjchem-119 84 25 though though SCONJ eurjchem-119 84 26     SPACE eurjchem-119 84 27 the the DET eurjchem-119 84 28     SPACE eurjchem-119 84 29 exchange‐correlation exchange‐correlation NOUN eurjchem-119 84 30     SPACE eurjchem-119 84 31 functional functional ADJ eurjchem-119 84 32 , , PUNCT eurjchem-119 84 33     SPACE eurjchem-119 84 34 and and CCONJ eurjchem-119 84 35     SPACE eurjchem-119 84 36 explicitly explicitly ADV eurjchem-119 84 37 , , PUNCT eurjchem-119 84 38     SPACE eurjchem-119 84 39 through through ADP eurjchem-119 84 40     SPACE eurjchem-119 84 41 the the DET eurjchem-119 84 42     SPACE eurjchem-119 84 43 deexcitation deexcitation NOUN eurjchem-119 84 44     SPACE eurjchem-119 84 45 matrix matrix NOUN eurjchem-119 84 46     SPACE eurjchem-119 84 47 b. b. PROPN eurjchem-119 84 48     SPACE eurjchem-119 84 49 sometimes sometimes ADV eurjchem-119 84 50     SPACE eurjchem-119 84 51 an an DET eurjchem-119 84 52     SPACE eurjchem-119 84 53 additional additional ADJ eurjchem-119 84 54     SPACE eurjchem-119 84 55 approximation approximation NOUN eurjchem-119 84 56     SPACE eurjchem-119 84 57 is be AUX eurjchem-119 84 58     SPACE eurjchem-119 84 59 introduced introduce VERB eurjchem-119 84 60     SPACE eurjchem-119 84 61 in in ADP eurjchem-119 84 62     SPACE eurjchem-119 84 63 the the DET eurjchem-119 84 64     SPACE eurjchem-119 84 65 lr lr NOUN eurjchem-119 84 66     SPACE eurjchem-119 84 67 formalism formalism NOUN eurjchem-119 84 68 . . PUNCT eurjchem-119 84 69     SPACE eurjchem-119 85 1 it it PRON eurjchem-119 85 2     SPACE eurjchem-119 85 3 is be AUX eurjchem-119 85 4     SPACE eurjchem-119 85 5 called call VERB eurjchem-119 85 6     SPACE eurjchem-119 85 7 tamm‐dancoff tamm‐dancoff ADV eurjchem-119 85 8     SPACE eurjchem-119 85 9 approximation approximation NOUN eurjchem-119 85 10     SPACE eurjchem-119 85 11 ( ( PUNCT eurjchem-119 85 12 tda tda NOUN eurjchem-119 85 13 ) ) PUNCT eurjchem-119 85 14     SPACE eurjchem-119 86 1 [ [ X eurjchem-119 86 2 44,45 44,45 NOUN eurjchem-119 86 3 ] ] X eurjchem-119 86 4 , , PUNCT eurjchem-119 86 5     SPACE eurjchem-119 86 6 and and CCONJ eurjchem-119 86 7     SPACE eurjchem-119 86 8 consists consist VERB eurjchem-119 86 9     SPACE eurjchem-119 86 10 in in ADP eurjchem-119 86 11     SPACE eurjchem-119 86 12 neglecting neglect VERB eurjchem-119 86 13     SPACE eurjchem-119 86 14 the the DET eurjchem-119 86 15     SPACE eurjchem-119 86 16 deexcitation deexcitation NOUN eurjchem-119 86 17     SPACE eurjchem-119 86 18 matrix matrix NOUN eurjchem-119 86 19     SPACE eurjchem-119 86 20 b b NOUN eurjchem-119 86 21     SPACE eurjchem-119 86 22 in in ADP eurjchem-119 86 23     SPACE eurjchem-119 86 24 equation equation NOUN eurjchem-119 86 25     SPACE eurjchem-119 86 26 ( ( PUNCT eurjchem-119 86 27 1 1 NUM eurjchem-119 86 28 ) ) PUNCT eurjchem-119 86 29 . . PUNCT eurjchem-119 86 30     SPACE eurjchem-119 87 1 when when SCONJ eurjchem-119 87 2     SPACE eurjchem-119 87 3 applied apply VERB eurjchem-119 87 4     SPACE eurjchem-119 87 5 to to ADP eurjchem-119 87 6     SPACE eurjchem-119 87 7 the the DET eurjchem-119 87 8     SPACE eurjchem-119 87 9 hf hf NOUN eurjchem-119 87 10     SPACE eurjchem-119 87 11 ground ground NOUN eurjchem-119 87 12     SPACE eurjchem-119 87 13 state state NOUN eurjchem-119 87 14 , , PUNCT eurjchem-119 87 15     SPACE eurjchem-119 87 16 it it PRON eurjchem-119 87 17     SPACE eurjchem-119 87 18 is be AUX eurjchem-119 87 19     SPACE eurjchem-119 87 20 equivalent equivalent ADJ eurjchem-119 87 21     SPACE eurjchem-119 87 22 to to ADP eurjchem-119 87 23     SPACE eurjchem-119 87 24 the the DET eurjchem-119 87 25     SPACE eurjchem-119 87 26 cis cis NOUN eurjchem-119 87 27     SPACE eurjchem-119 87 28 method method NOUN eurjchem-119 87 29 . . PUNCT eurjchem-119 87 30     SPACE eurjchem-119 87 31 double double ADJ eurjchem-119 87 32     SPACE eurjchem-119 87 33 excitation excitation NOUN eurjchem-119 87 34     SPACE eurjchem-119 87 35 character character NOUN eurjchem-119 87 36     SPACE eurjchem-119 87 37 is be AUX eurjchem-119 87 38     SPACE eurjchem-119 87 39 included include VERB eurjchem-119 87 40     SPACE eurjchem-119 87 41 in in ADP eurjchem-119 87 42     SPACE eurjchem-119 87 43 the the DET eurjchem-119 87 44     SPACE eurjchem-119 87 45 tda‐dft tda‐dft NOUN eurjchem-119 87 46     SPACE eurjchem-119 87 47 formalism formalism NOUN eurjchem-119 87 48     SPACE eurjchem-119 87 49 only only ADV eurjchem-119 87 50     SPACE eurjchem-119 87 51 implicitly implicitly ADV eurjchem-119 87 52     SPACE eurjchem-119 87 53 through through ADP eurjchem-119 87 54     SPACE eurjchem-119 87 55 the the DET eurjchem-119 87 56     SPACE eurjchem-119 87 57 approximate approximate ADJ eurjchem-119 87 58     SPACE eurjchem-119 87 59 exchange‐correlation exchange‐correlation NOUN eurjchem-119 87 60     SPACE eurjchem-119 87 61 ( ( PUNCT eurjchem-119 87 62 xc xc PROPN eurjchem-119 87 63 ) ) PUNCT eurjchem-119 87 64     SPACE eurjchem-119 87 65 potential potential NOUN eurjchem-119 87 66 . . PUNCT eurjchem-119 87 67     SPACE eurjchem-119 88 1 tda tda NOUN eurjchem-119 88 2     SPACE eurjchem-119 88 3 was be AUX eurjchem-119 88 4     SPACE eurjchem-119 88 5 found find VERB eurjchem-119 88 6     SPACE eurjchem-119 88 7 to to PART eurjchem-119 88 8     SPACE eurjchem-119 88 9 be be AUX eurjchem-119 88 10     SPACE eurjchem-119 88 11 accurate accurate ADJ eurjchem-119 88 12     SPACE eurjchem-119 88 13 when when SCONJ eurjchem-119 88 14     SPACE eurjchem-119 88 15 an an DET eurjchem-119 88 16     SPACE eurjchem-119 88 17 exact exact NOUN eurjchem-119 88 18     SPACE eurjchem-119 88 19 xc xc PROPN eurjchem-119 88 20     SPACE eurjchem-119 88 21 potential potential NOUN eurjchem-119 88 22     SPACE eurjchem-119 88 23 was be AUX eurjchem-119 88 24     SPACE eurjchem-119 88 25 restored restore VERB eurjchem-119 88 26     SPACE eurjchem-119 88 27 from from ADP eurjchem-119 88 28     SPACE eurjchem-119 88 29 an an DET eurjchem-119 88 30     SPACE eurjchem-119 88 31 exact exact ADJ eurjchem-119 88 32     SPACE eurjchem-119 88 33 electron electron NOUN eurjchem-119 88 34     SPACE eurjchem-119 88 35 density density NOUN eurjchem-119 88 36     SPACE eurjchem-119 88 37 in in ADP eurjchem-119 88 38     SPACE eurjchem-119 88 39 systems system NOUN eurjchem-119 88 40     SPACE eurjchem-119 88 41 close close ADJ eurjchem-119 88 42     SPACE eurjchem-119 88 43 to to ADP eurjchem-119 88 44     SPACE eurjchem-119 88 45 equilibrium equilibrium NOUN eurjchem-119 88 46     SPACE eurjchem-119 89 1 [ [ X eurjchem-119 89 2 46 46 NUM eurjchem-119 89 3 ] ] SYM eurjchem-119 89 4     SPACE eurjchem-119 89 5 ( ( PUNCT eurjchem-119 89 6 but but CCONJ eurjchem-119 89 7     SPACE eurjchem-119 89 8 not not PART eurjchem-119 89 9     SPACE eurjchem-119 89 10 when when SCONJ eurjchem-119 89 11     SPACE eurjchem-119 89 12 covalent covalent NOUN eurjchem-119 89 13     SPACE eurjchem-119 89 14 bond bond NOUN eurjchem-119 89 15     SPACE eurjchem-119 89 16 is be AUX eurjchem-119 89 17     SPACE eurjchem-119 89 18 stretched stretch VERB eurjchem-119 89 19     SPACE eurjchem-119 89 20 [ [ X eurjchem-119 89 21 47 47 NUM eurjchem-119 89 22 ] ] PUNCT eurjchem-119 89 23 ) ) PUNCT eurjchem-119 89 24 . . PUNCT eurjchem-119 89 25     SPACE eurjchem-119 89 26 to to ADP eurjchem-119 89 27     SPACE eurjchem-119 89 28 a a DET eurjchem-119 89 29     SPACE eurjchem-119 89 30 certain certain ADJ eurjchem-119 89 31     SPACE eurjchem-119 89 32 extent extent NOUN eurjchem-119 89 33 , , PUNCT eurjchem-119 89 34     SPACE eurjchem-119 89 35 tda tda NOUN eurjchem-119 89 36     SPACE eurjchem-119 89 37 may may AUX eurjchem-119 89 38     SPACE eurjchem-119 89 39 correct correct VERB eurjchem-119 89 40     SPACE eurjchem-119 89 41 the the DET eurjchem-119 89 42     SPACE eurjchem-119 89 43 deficiencies deficiency NOUN eurjchem-119 89 44     SPACE eurjchem-119 89 45 in in ADP eurjchem-119 89 46     SPACE eurjchem-119 89 47 the the DET eurjchem-119 89 48     SPACE eurjchem-119 89 49 approximate approximate ADJ eurjchem-119 89 50     SPACE eurjchem-119 89 51 exchange‐correlation exchange‐correlation NOUN eurjchem-119 89 52     SPACE eurjchem-119 89 53 functionals functional VERB eurjchem-119 89 54     SPACE eurjchem-119 90 1 [ [ X eurjchem-119 90 2 48 48 NUM eurjchem-119 90 3 ] ] PUNCT eurjchem-119 90 4 . . PUNCT eurjchem-119 90 5     SPACE eurjchem-119 91 1 in in ADP eurjchem-119 91 2     SPACE eurjchem-119 91 3 practice practice NOUN eurjchem-119 91 4 , , PUNCT eurjchem-119 91 5     SPACE eurjchem-119 91 6 an an DET eurjchem-119 91 7     SPACE eurjchem-119 91 8 implicit implicit ADJ eurjchem-119 91 9     SPACE eurjchem-119 91 10 account account NOUN eurjchem-119 91 11     SPACE eurjchem-119 91 12 for for ADP eurjchem-119 91 13     SPACE eurjchem-119 91 14 double double ADJ eurjchem-119 91 15     SPACE eurjchem-119 91 16 excitations excitation NOUN eurjchem-119 91 17     SPACE eurjchem-119 91 18 was be AUX eurjchem-119 91 19     SPACE eurjchem-119 91 20 found find VERB eurjchem-119 91 21     SPACE eurjchem-119 91 22 to to PART eurjchem-119 91 23     SPACE eurjchem-119 91 24 be be AUX eurjchem-119 91 25     SPACE eurjchem-119 91 26 more more ADV eurjchem-119 91 27     SPACE eurjchem-119 91 28 important important ADJ eurjchem-119 91 29     SPACE eurjchem-119 91 30 than than ADP eurjchem-119 91 31     SPACE eurjchem-119 91 32 the the DET eurjchem-119 91 33     SPACE eurjchem-119 91 34 role role NOUN eurjchem-119 91 35     SPACE eurjchem-119 91 36 of of ADP eurjchem-119 91 37     SPACE eurjchem-119 91 38 the the DET eurjchem-119 91 39     SPACE eurjchem-119 91 40 deexcitation deexcitation NOUN eurjchem-119 91 41     SPACE eurjchem-119 91 42 matrix matrix NOUN eurjchem-119 91 43 . . PUNCT eurjchem-119 91 44     SPACE eurjchem-119 92 1 for for ADP eurjchem-119 92 2     SPACE eurjchem-119 92 3 instance instance NOUN eurjchem-119 92 4 , , PUNCT eurjchem-119 92 5     SPACE eurjchem-119 92 6 the the DET eurjchem-119 92 7     SPACE eurjchem-119 92 8 study study NOUN eurjchem-119 92 9     SPACE eurjchem-119 92 10 of of ADP eurjchem-119 92 11     SPACE eurjchem-119 92 12 excited excited ADJ eurjchem-119 92 13     SPACE eurjchem-119 92 14 states state NOUN eurjchem-119 92 15     SPACE eurjchem-119 92 16 in in ADP eurjchem-119 92 17     SPACE eurjchem-119 92 18 radicals radical NOUN eurjchem-119 92 19     SPACE eurjchem-119 92 20 [ [ X eurjchem-119 92 21 49 49 NUM eurjchem-119 92 22 ] ] PUNCT eurjchem-119 92 23 , , PUNCT eurjchem-119 92 24     SPACE eurjchem-119 92 25 demonstrated demonstrate VERB eurjchem-119 92 26     SPACE eurjchem-119 92 27 that that SCONJ eurjchem-119 92 28     SPACE eurjchem-119 92 29 td‐dft td‐dft NOUN eurjchem-119 92 30     SPACE eurjchem-119 92 31 gives give VERB eurjchem-119 92 32     SPACE eurjchem-119 92 33 results result NOUN eurjchem-119 92 34     SPACE eurjchem-119 92 35 comparable comparable ADJ eurjchem-119 92 36     SPACE eurjchem-119 92 37 to to PART eurjchem-119 92 38     SPACE eurjchem-119 92 39 td‐hf td‐hf VERB eurjchem-119 92 40     SPACE eurjchem-119 92 41 for for ADP eurjchem-119 92 42     SPACE eurjchem-119 92 43 single single ADJ eurjchem-119 92 44     SPACE eurjchem-119 92 45 excited excited ADJ eurjchem-119 92 46     SPACE eurjchem-119 92 47 states state NOUN eurjchem-119 92 48     SPACE eurjchem-119 92 49 and and CCONJ eurjchem-119 92 50     SPACE eurjchem-119 92 51 more more ADJ eurjchem-119 92 52     SPACE eurjchem-119 92 53 accurate accurate ADJ eurjchem-119 92 54     SPACE eurjchem-119 92 55 excitation excitation NOUN eurjchem-119 92 56     SPACE eurjchem-119 92 57 energies energy NOUN eurjchem-119 92 58     SPACE eurjchem-119 92 59 for for ADP eurjchem-119 92 60     SPACE eurjchem-119 92 61 the the DET eurjchem-119 92 62     SPACE eurjchem-119 92 63 double double ADJ eurjchem-119 92 64     SPACE eurjchem-119 92 65 excited excited ADJ eurjchem-119 92 66     SPACE eurjchem-119 92 67 states state NOUN eurjchem-119 92 68 . . PUNCT eurjchem-119 92 69     SPACE eurjchem-119 93 1 the the DET eurjchem-119 93 2     SPACE eurjchem-119 93 3 results result NOUN eurjchem-119 93 4     SPACE eurjchem-119 93 5 for for ADP eurjchem-119 93 6     SPACE eurjchem-119 93 7 linear linear PROPN eurjchem-119 93 8     SPACE eurjchem-119 93 9 polyenes polyene NOUN eurjchem-119 93 10     SPACE eurjchem-119 93 11 were be AUX eurjchem-119 93 12     SPACE eurjchem-119 93 13 mixed mixed ADJ eurjchem-119 93 14 . . PUNCT eurjchem-119 93 15     SPACE eurjchem-119 94 1 several several ADJ eurjchem-119 94 2     SPACE eurjchem-119 94 3 studies study NOUN eurjchem-119 94 4     SPACE eurjchem-119 95 1 [ [ X eurjchem-119 95 2 48,50,51 48,50,51 NOUN eurjchem-119 95 3 ] ] PUNCT eurjchem-119 95 4     SPACE eurjchem-119 95 5 had have AUX eurjchem-119 95 6     SPACE eurjchem-119 95 7 reported report VERB eurjchem-119 95 8     SPACE eurjchem-119 95 9 a a DET eurjchem-119 95 10     SPACE eurjchem-119 95 11 correct correct ADJ eurjchem-119 95 12     SPACE eurjchem-119 95 13 state state NOUN eurjchem-119 95 14     SPACE eurjchem-119 95 15 ordering ordering NOUN eurjchem-119 95 16     SPACE eurjchem-119 95 17 only only ADV eurjchem-119 95 18     SPACE eurjchem-119 95 19 with with ADP eurjchem-119 95 20     SPACE eurjchem-119 95 21 pure pure ADJ eurjchem-119 95 22     SPACE eurjchem-119 95 23 xc xc PRON eurjchem-119 95 24     SPACE eurjchem-119 95 25 functionals functional NOUN eurjchem-119 95 26     SPACE eurjchem-119 95 27 ( ( PUNCT eurjchem-119 95 28 and and CCONJ eurjchem-119 95 29     SPACE eurjchem-119 95 30 not not PART eurjchem-119 95 31     SPACE eurjchem-119 95 32 with with ADP eurjchem-119 95 33     SPACE eurjchem-119 95 34 more more ADV eurjchem-119 95 35     SPACE eurjchem-119 95 36 accurate accurate ADJ eurjchem-119 95 37 , , PUNCT eurjchem-119 95 38     SPACE eurjchem-119 95 39 otherwise otherwise ADV eurjchem-119 95 40     SPACE eurjchem-119 95 41 hybrid hybrid NOUN eurjchem-119 95 42 , , PUNCT eurjchem-119 95 43     SPACE eurjchem-119 95 44 functionals functional NOUN eurjchem-119 95 45 ) ) PUNCT eurjchem-119 95 46 , , PUNCT eurjchem-119 95 47     SPACE eurjchem-119 95 48 combined combine VERB eurjchem-119 95 49     SPACE eurjchem-119 95 50 with with ADP eurjchem-119 95 51     SPACE eurjchem-119 95 52 tamm‐dancoff tamm‐dancoff ADV eurjchem-119 95 53     SPACE eurjchem-119 95 54 approximation approximation NOUN eurjchem-119 95 55     SPACE eurjchem-119 95 56 and and CCONJ eurjchem-119 95 57     SPACE eurjchem-119 95 58 diffuse diffuse NOUN eurjchem-119 95 59     SPACE eurjchem-119 95 60 basis basis NOUN eurjchem-119 95 61     SPACE eurjchem-119 95 62 functions function NOUN eurjchem-119 95 63 . . PUNCT eurjchem-119 95 64     SPACE eurjchem-119 96 1 both both DET eurjchem-119 96 2     SPACE eurjchem-119 96 3 successes success NOUN eurjchem-119 96 4     SPACE eurjchem-119 96 5 and and CCONJ eurjchem-119 96 6     SPACE eurjchem-119 96 7 failures failure NOUN eurjchem-119 96 8     SPACE eurjchem-119 96 9 of of ADP eurjchem-119 96 10     SPACE eurjchem-119 96 11 lr‐dft lr‐dft NOUN eurjchem-119 96 12     SPACE eurjchem-119 96 13 to to PART eurjchem-119 96 14     SPACE eurjchem-119 96 15 describe describe VERB eurjchem-119 96 16     SPACE eurjchem-119 96 17 potential potential ADJ eurjchem-119 96 18     SPACE eurjchem-119 96 19 energy energy NOUN eurjchem-119 96 20     SPACE eurjchem-119 96 21 surfaces surface NOUN eurjchem-119 96 22     SPACE eurjchem-119 96 23 of of ADP eurjchem-119 96 24     SPACE eurjchem-119 96 25 single single ADJ eurjchem-119 96 26     SPACE eurjchem-119 96 27 and and CCONJ eurjchem-119 96 28     SPACE eurjchem-119 96 29 double double ADJ eurjchem-119 96 30     SPACE eurjchem-119 96 31 excited excited ADJ eurjchem-119 96 32     SPACE eurjchem-119 96 33 states state NOUN eurjchem-119 96 34 , , PUNCT eurjchem-119 96 35     SPACE eurjchem-119 96 36 conical conical NOUN eurjchem-119 96 37     SPACE eurjchem-119 96 38 intersections intersection NOUN eurjchem-119 96 39     SPACE eurjchem-119 96 40 between between ADP eurjchem-119 96 41     SPACE eurjchem-119 96 42 states state NOUN eurjchem-119 96 43 , , PUNCT eurjchem-119 96 44     SPACE eurjchem-119 96 45 and and CCONJ eurjchem-119 96 46     SPACE eurjchem-119 96 47 photochemical photochemical ADJ eurjchem-119 96 48     SPACE eurjchem-119 96 49 transformations transformation NOUN eurjchem-119 96 50     SPACE eurjchem-119 96 51 have have AUX eurjchem-119 96 52     SPACE eurjchem-119 96 53 been be AUX eurjchem-119 96 54     SPACE eurjchem-119 96 55 reported report VERB eurjchem-119 96 56     SPACE eurjchem-119 97 1 [ [ X eurjchem-119 97 2 29,52,53 29,52,53 NUM eurjchem-119 97 3 ] ] PUNCT eurjchem-119 97 4 . . PUNCT eurjchem-119 97 5     SPACE eurjchem-119 98 1 the the DET eurjchem-119 98 2     SPACE eurjchem-119 98 3 alternative alternative NOUN eurjchem-119 98 4     SPACE eurjchem-119 98 5 approaches approach NOUN eurjchem-119 98 6 , , PUNCT eurjchem-119 98 7     SPACE eurjchem-119 98 8 taking take VERB eurjchem-119 98 9     SPACE eurjchem-119 98 10 one one NUM eurjchem-119 98 11     SPACE eurjchem-119 98 12 lowest low ADJ eurjchem-119 98 13     SPACE eurjchem-119 98 14 double‐ double‐ NOUN eurjchem-119 98 15 excited excite VERB eurjchem-119 98 16     SPACE eurjchem-119 98 17 states state NOUN eurjchem-119 98 18     SPACE eurjchem-119 98 19 into into ADP eurjchem-119 98 20     SPACE eurjchem-119 98 21 account account NOUN eurjchem-119 98 22     SPACE eurjchem-119 98 23 explicitly explicitly ADV eurjchem-119 98 24     SPACE eurjchem-119 98 25 at at ADP eurjchem-119 98 26     SPACE eurjchem-119 98 27 the the DET eurjchem-119 98 28     SPACE eurjchem-119 98 29 lr lr NOUN eurjchem-119 98 30     SPACE eurjchem-119 98 31 level level NOUN eurjchem-119 98 32     SPACE eurjchem-119 98 33 had have AUX eurjchem-119 98 34     SPACE eurjchem-119 98 35 been be AUX eurjchem-119 98 36     SPACE eurjchem-119 98 37 recently recently ADV eurjchem-119 98 38     SPACE eurjchem-119 98 39 developed develop VERB eurjchem-119 98 40 . . PUNCT eurjchem-119 98 41     SPACE eurjchem-119 98 42 spin‐flip spin‐flip NOUN eurjchem-119 98 43     SPACE eurjchem-119 98 44 dft dft NOUN eurjchem-119 98 45     SPACE eurjchem-119 98 46 [ [ X eurjchem-119 98 47 54 54 NUM eurjchem-119 98 48 ] ] PUNCT eurjchem-119 98 49 , , PUNCT eurjchem-119 98 50     SPACE eurjchem-119 98 51 and and CCONJ eurjchem-119 98 52     SPACE eurjchem-119 98 53 noncollinear noncollinear NOUN eurjchem-119 98 54     SPACE eurjchem-119 98 55 xc xc PROPN eurjchem-119 98 56     SPACE eurjchem-119 98 57 with with ADP eurjchem-119 98 58     SPACE eurjchem-119 98 59 spin‐flip spin‐flip NOUN eurjchem-119 98 60     SPACE eurjchem-119 98 61 excitations excitation NOUN eurjchem-119 98 62     SPACE eurjchem-119 98 63 [ [ X eurjchem-119 98 64 55 55 NUM eurjchem-119 98 65 ] ] PUNCT eurjchem-119 98 66     SPACE eurjchem-119 98 67 use use VERB eurjchem-119 98 68     SPACE eurjchem-119 98 69 the the DET eurjchem-119 98 70     SPACE eurjchem-119 98 71 ( ( PUNCT eurjchem-119 98 72 homo)1(lumo)1 homo)1(lumo)1 NOUN eurjchem-119 98 73     SPACE eurjchem-119 98 74 triplet triplet NOUN eurjchem-119 98 75     SPACE eurjchem-119 98 76 ( ( PUNCT eurjchem-119 98 77 where where SCONJ eurjchem-119 98 78     SPACE eurjchem-119 98 79 homo homo NOUN eurjchem-119 98 80     SPACE eurjchem-119 98 81 and and CCONJ eurjchem-119 98 82     SPACE eurjchem-119 98 83 lumo lumo NOUN eurjchem-119 98 84     SPACE eurjchem-119 98 85 stand stand NOUN eurjchem-119 98 86     SPACE eurjchem-119 98 87 for for ADP eurjchem-119 98 88     SPACE eurjchem-119 98 89 the the DET eurjchem-119 98 90     SPACE eurjchem-119 98 91 highest high ADJ eurjchem-119 98 92     SPACE eurjchem-119 98 93 occupied occupy VERB eurjchem-119 98 94     SPACE eurjchem-119 98 95 and and CCONJ eurjchem-119 98 96     SPACE eurjchem-119 98 97 lowest low ADJ eurjchem-119 98 98     SPACE eurjchem-119 98 99 unoccupied unoccupied ADJ eurjchem-119 98 100     SPACE eurjchem-119 98 101 molecular molecular ADJ eurjchem-119 98 102     SPACE eurjchem-119 98 103 orbitals orbital NOUN eurjchem-119 98 104     SPACE eurjchem-119 98 105 respectively respectively ADV eurjchem-119 98 106 ) ) PUNCT eurjchem-119 98 107     SPACE eurjchem-119 98 108 as as ADP eurjchem-119 98 109     SPACE eurjchem-119 98 110 a a DET eurjchem-119 98 111     SPACE eurjchem-119 98 112 reference reference NOUN eurjchem-119 98 113     SPACE eurjchem-119 98 114 state state NOUN eurjchem-119 98 115     SPACE eurjchem-119 98 116 and and CCONJ eurjchem-119 98 117     SPACE eurjchem-119 98 118 obtain obtain VERB eurjchem-119 98 119     SPACE eurjchem-119 98 120 both both DET eurjchem-119 98 121     SPACE eurjchem-119 98 122 the the DET eurjchem-119 98 123     SPACE eurjchem-119 98 124 ground ground NOUN eurjchem-119 98 125     SPACE eurjchem-119 98 126 and and CCONJ eurjchem-119 98 127     SPACE eurjchem-119 98 128 double double ADJ eurjchem-119 98 129     SPACE eurjchem-119 98 130 excited excited ADJ eurjchem-119 98 131     SPACE eurjchem-119 98 132 states state NOUN eurjchem-119 98 133     SPACE eurjchem-119 98 134 as as ADP eurjchem-119 98 135     SPACE eurjchem-119 98 136 single single ADJ eurjchem-119 98 137     SPACE eurjchem-119 98 138 excitations excitation NOUN eurjchem-119 98 139 . . PUNCT eurjchem-119 98 140     SPACE eurjchem-119 99 1 another another DET eurjchem-119 99 2     SPACE eurjchem-119 99 3 approach approach NOUN eurjchem-119 99 4 , , PUNCT eurjchem-119 99 5     SPACE eurjchem-119 99 6 called call VERB eurjchem-119 99 7     SPACE eurjchem-119 99 8 dressed dressed ADJ eurjchem-119 99 9     SPACE eurjchem-119 99 10 td‐dft td‐dft NOUN eurjchem-119 99 11     SPACE eurjchem-119 99 12 [ [ X eurjchem-119 99 13 56 56 NUM eurjchem-119 99 14 ] ] SYM eurjchem-119 99 15     SPACE eurjchem-119 99 16 introduces introduce NOUN eurjchem-119 99 17     SPACE eurjchem-119 99 18 frequency frequency NOUN eurjchem-119 99 19     SPACE eurjchem-119 99 20 dependence dependence NOUN eurjchem-119 99 21     SPACE eurjchem-119 99 22 into into ADP eurjchem-119 99 23     SPACE eurjchem-119 99 24 the the DET eurjchem-119 99 25     SPACE eurjchem-119 99 26 xc xc PROPN eurjchem-119 99 27     SPACE eurjchem-119 99 28 kernel kernel PROPN eurjchem-119 99 29     SPACE eurjchem-119 99 30 ( ( PUNCT eurjchem-119 99 31 non‐adiabatic non‐adiabatic ADJ eurjchem-119 99 32     SPACE eurjchem-119 99 33 approximation approximation NOUN eurjchem-119 99 34     SPACE eurjchem-119 99 35 to to ADP eurjchem-119 99 36     SPACE eurjchem-119 99 37 td‐dft td‐dft NOUN eurjchem-119 99 38 ) ) PUNCT eurjchem-119 99 39     SPACE eurjchem-119 99 40 by by ADP eurjchem-119 99 41     SPACE eurjchem-119 99 42 means mean NOUN eurjchem-119 99 43     SPACE eurjchem-119 99 44 of of ADP eurjchem-119 99 45     SPACE eurjchem-119 99 46 adding add VERB eurjchem-119 99 47     SPACE eurjchem-119 99 48 matrix matrix NOUN eurjchem-119 99 49     SPACE eurjchem-119 99 50 elements element NOUN eurjchem-119 99 51     SPACE eurjchem-119 99 52 involving involve VERB eurjchem-119 99 53     SPACE eurjchem-119 99 54 double double ADJ eurjchem-119 99 55     SPACE eurjchem-119 99 56 excited excited ADJ eurjchem-119 99 57     SPACE eurjchem-119 99 58 homo2 homo2 NOUN eurjchem-119 99 59     SPACE eurjchem-119 99 60 →lumo2 →lumo2 PROPN eurjchem-119 99 61     SPACE eurjchem-119 99 62 configurations configuration NOUN eurjchem-119 99 63     SPACE eurjchem-119 99 64 into into ADP eurjchem-119 99 65     SPACE eurjchem-119 99 66 matrices matrix NOUN eurjchem-119 99 67     SPACE eurjchem-119 99 68 a a PRON eurjchem-119 99 69     SPACE eurjchem-119 99 70 and and CCONJ eurjchem-119 99 71     SPACE eurjchem-119 99 72 b b NOUN eurjchem-119 99 73     SPACE eurjchem-119 99 74 of of ADP eurjchem-119 99 75     SPACE eurjchem-119 99 76 eq eq NOUN eurjchem-119 99 77 . . PROPN eurjchem-119 99 78     SPACE eurjchem-119 99 79 ( ( PUNCT eurjchem-119 99 80 1 1 NUM eurjchem-119 99 81 ) ) PUNCT eurjchem-119 99 82 . . PUNCT eurjchem-119 99 83     SPACE eurjchem-119 100 1 as as ADP eurjchem-119 100 2     SPACE eurjchem-119 100 3 a a DET eurjchem-119 100 4     SPACE eurjchem-119 100 5 masunov masunov NOUN eurjchem-119 100 6     SPACE eurjchem-119 100 7 and and CCONJ eurjchem-119 100 8     SPACE eurjchem-119 100 9 mikhailov mikhailov PROPN eurjchem-119 100 10     SPACE eurjchem-119 100 11 / / SYM eurjchem-119 100 12     SPACE eurjchem-119 100 13 european european ADJ eurjchem-119 100 14     SPACE eurjchem-119 100 15 journal journal NOUN eurjchem-119 100 16     SPACE eurjchem-119 100 17 of of ADP eurjchem-119 100 18     SPACE eurjchem-119 100 19 chemistry chemistry NOUN eurjchem-119 100 20     SPACE eurjchem-119 100 21 1 1 NUM eurjchem-119 100 22     SPACE eurjchem-119 100 23 ( ( PUNCT eurjchem-119 100 24 2 2 NUM eurjchem-119 100 25 ) ) PUNCT eurjchem-119 100 26     SPACE eurjchem-119 100 27 ( ( PUNCT eurjchem-119 100 28 2010 2010 NUM eurjchem-119 100 29 ) ) PUNCT eurjchem-119 100 30     SPACE eurjchem-119 100 31 142­161 142­161 NUM eurjchem-119 100 32     SPACE eurjchem-119 100 33 145 145 NUM eurjchem-119 100 34     SPACE eurjchem-119 100 35 result result NOUN eurjchem-119 100 36 , , PUNCT eurjchem-119 100 37     SPACE eurjchem-119 100 38 the the DET eurjchem-119 100 39     SPACE eurjchem-119 100 40 2ag 2ag ADJ eurjchem-119 100 41     SPACE eurjchem-119 100 42 state state NOUN eurjchem-119 100 43     SPACE eurjchem-119 100 44 acquires acquire VERB eurjchem-119 100 45     SPACE eurjchem-119 100 46 the the DET eurjchem-119 100 47     SPACE eurjchem-119 100 48 double double ADJ eurjchem-119 100 49     SPACE eurjchem-119 100 50 excited excited ADJ eurjchem-119 100 51     SPACE eurjchem-119 100 52 character character NOUN eurjchem-119 100 53 , , PUNCT eurjchem-119 100 54     SPACE eurjchem-119 100 55 and and CCONJ eurjchem-119 100 56     SPACE eurjchem-119 100 57 its its PRON eurjchem-119 100 58     SPACE eurjchem-119 100 59 energy energy NOUN eurjchem-119 100 60     SPACE eurjchem-119 100 61 is be AUX eurjchem-119 100 62     SPACE eurjchem-119 100 63 considerably considerably ADV eurjchem-119 100 64     SPACE eurjchem-119 100 65 lowered lower VERB eurjchem-119 100 66 . . PUNCT eurjchem-119 100 67     SPACE eurjchem-119 101 1 although although SCONJ eurjchem-119 101 2     SPACE eurjchem-119 101 3 double double ADJ eurjchem-119 101 4     SPACE eurjchem-119 101 5 excitations excitation NOUN eurjchem-119 101 6     SPACE eurjchem-119 101 7 could could AUX eurjchem-119 101 8     SPACE eurjchem-119 101 9 be be AUX eurjchem-119 101 10     SPACE eurjchem-119 101 11 included include VERB eurjchem-119 101 12     SPACE eurjchem-119 101 13 in in ADP eurjchem-119 101 14     SPACE eurjchem-119 101 15 extended extend VERB eurjchem-119 101 16     SPACE eurjchem-119 101 17 or or CCONJ eurjchem-119 101 18     SPACE eurjchem-119 101 19 higher‐order higher‐order NOUN eurjchem-119 101 20     SPACE eurjchem-119 101 21 rpa rpa PROPN eurjchem-119 101 22     SPACE eurjchem-119 101 23 formalisms formalism NOUN eurjchem-119 101 24     SPACE eurjchem-119 101 25 [ [ X eurjchem-119 101 26 57 57 NUM eurjchem-119 101 27 ] ] PUNCT eurjchem-119 101 28 , , PUNCT eurjchem-119 101 29     SPACE eurjchem-119 101 30 these these DET eurjchem-119 101 31     SPACE eurjchem-119 101 32 methods method NOUN eurjchem-119 101 33     SPACE eurjchem-119 101 34 did do AUX eurjchem-119 101 35     SPACE eurjchem-119 101 36 not not PART eurjchem-119 101 37     SPACE eurjchem-119 101 38 receive receive VERB eurjchem-119 101 39     SPACE eurjchem-119 101 40 wide wide ADJ eurjchem-119 101 41     SPACE eurjchem-119 101 42 attention attention NOUN eurjchem-119 101 43 . . PUNCT eurjchem-119 101 44     SPACE eurjchem-119 102 1 instead instead ADV eurjchem-119 102 2 , , PUNCT eurjchem-119 102 3     SPACE eurjchem-119 102 4 lr lr NOUN eurjchem-119 102 5     SPACE eurjchem-119 102 6 has have AUX eurjchem-119 102 7     SPACE eurjchem-119 102 8 been be AUX eurjchem-119 102 9     SPACE eurjchem-119 102 10 applied apply VERB eurjchem-119 102 11     SPACE eurjchem-119 102 12 to to PART eurjchem-119 102 13     SPACE eurjchem-119 102 14 correlated correlate VERB eurjchem-119 102 15     SPACE eurjchem-119 102 16 ground ground NOUN eurjchem-119 102 17     SPACE eurjchem-119 102 18 states state NOUN eurjchem-119 102 19 , , PUNCT eurjchem-119 102 20     SPACE eurjchem-119 102 21 including include VERB eurjchem-119 102 22       SPACE eurjchem-119 102 23 multi‐ multi‐ PROPN eurjchem-119 102 24 configuration configuration NOUN eurjchem-119 102 25     SPACE eurjchem-119 102 26 self self NOUN eurjchem-119 102 27     SPACE eurjchem-119 102 28 consistent consistent ADJ eurjchem-119 102 29     SPACE eurjchem-119 102 30 field field NOUN eurjchem-119 102 31     SPACE eurjchem-119 102 32 ( ( PUNCT eurjchem-119 102 33 mcscf mcscf NOUN eurjchem-119 102 34 ) ) PUNCT eurjchem-119 102 35     SPACE eurjchem-119 103 1 [ [ X eurjchem-119 103 2 58 58 NUM eurjchem-119 103 3 ] ] PUNCT eurjchem-119 103 4 , , PUNCT eurjchem-119 103 5     SPACE eurjchem-119 103 6 and and CCONJ eurjchem-119 103 7     SPACE eurjchem-119 103 8 coupled couple VERB eurjchem-119 103 9     SPACE eurjchem-119 103 10 cluster cluster NOUN eurjchem-119 103 11     SPACE eurjchem-119 103 12 ( ( PUNCT eurjchem-119 103 13 cc cc NOUN eurjchem-119 103 14 ) ) PUNCT eurjchem-119 103 15       SPACE eurjchem-119 104 1 [ [ X eurjchem-119 104 2 59‐61 59‐61 NUM eurjchem-119 104 3 ] ] SYM eurjchem-119 104 4     SPACE eurjchem-119 104 5 methods method NOUN eurjchem-119 104 6 . . PUNCT eurjchem-119 104 7     SPACE eurjchem-119 104 8 let let VERB eurjchem-119 104 9     SPACE eurjchem-119 104 10 us we PRON eurjchem-119 104 11     SPACE eurjchem-119 104 12 focus focus VERB eurjchem-119 104 13     SPACE eurjchem-119 104 14 on on ADP eurjchem-119 104 15     SPACE eurjchem-119 104 16 the the DET eurjchem-119 104 17     SPACE eurjchem-119 104 18 transition transition NOUN eurjchem-119 104 19     SPACE eurjchem-119 104 20 dipole dipole NOUN eurjchem-119 104 21     SPACE eurjchem-119 104 22 moments moment NOUN eurjchem-119 104 23     SPACE eurjchem-119 104 24 next next ADV eurjchem-119 104 25 . . PUNCT eurjchem-119 104 26     SPACE eurjchem-119 105 1 in in ADP eurjchem-119 105 2     SPACE eurjchem-119 105 3 lr‐ lr‐ NOUN eurjchem-119 105 4 dft dft PROPN eurjchem-119 105 5     SPACE eurjchem-119 105 6 they they PRON eurjchem-119 105 7     SPACE eurjchem-119 105 8 are be AUX eurjchem-119 105 9     SPACE eurjchem-119 105 10 readily readily ADV eurjchem-119 105 11     SPACE eurjchem-119 105 12 obtained obtain VERB eurjchem-119 105 13     SPACE eurjchem-119 105 14 as as ADP eurjchem-119 105 15     SPACE eurjchem-119 105 16 convolution convolution NOUN eurjchem-119 105 17     SPACE eurjchem-119 105 18 of of ADP eurjchem-119 105 19     SPACE eurjchem-119 105 20 the the DET eurjchem-119 105 21     SPACE eurjchem-119 105 22 dipole dipole NOUN eurjchem-119 105 23     SPACE eurjchem-119 105 24 moment moment NOUN eurjchem-119 105 25     SPACE eurjchem-119 105 26 operator operator NOUN eurjchem-119 105 27     SPACE eurjchem-119 105 28 with with ADP eurjchem-119 105 29     SPACE eurjchem-119 105 30 the the DET eurjchem-119 105 31     SPACE eurjchem-119 105 32 transition transition NOUN eurjchem-119 105 33     SPACE eurjchem-119 105 34 densities density NOUN eurjchem-119 105 35 : : PUNCT eurjchem-119 105 36           SPACE eurjchem-119 105 37 ) ) PUNCT eurjchem-119 105 38 ( ( PUNCT eurjchem-119 105 39   VERB eurjchem-119 105 40   VERB eurjchem-119 105 41 tr tr NOUN eurjchem-119 105 42                                                                                                                                                             SPACE eurjchem-119 105 43 ( ( PUNCT eurjchem-119 105 44 4 4 NUM eurjchem-119 105 45 ) ) PUNCT eurjchem-119 105 46         SPACE eurjchem-119 105 47 state‐to‐state state‐to‐state PROPN eurjchem-119 105 48     SPACE eurjchem-119 105 49 transition transition NOUN eurjchem-119 105 50     SPACE eurjchem-119 105 51 dipoles dipole VERB eurjchem-119 105 52     SPACE eurjchem-119 105 53 μα μα PROPN eurjchem-119 105 54 , , PUNCT eurjchem-119 105 55 β β X eurjchem-119 105 56     SPACE eurjchem-119 105 57 do do AUX eurjchem-119 105 58     SPACE eurjchem-119 105 59 not not PART eurjchem-119 105 60     SPACE eurjchem-119 105 61 appear appear VERB eurjchem-119 105 62     SPACE eurjchem-119 105 63 in in ADP eurjchem-119 105 64     SPACE eurjchem-119 105 65 the the DET eurjchem-119 105 66     SPACE eurjchem-119 105 67 lr lr NOUN eurjchem-119 105 68     SPACE eurjchem-119 105 69 approximation approximation NOUN eurjchem-119 105 70 , , PUNCT eurjchem-119 105 71     SPACE eurjchem-119 105 72 unless unless SCONJ eurjchem-119 105 73     SPACE eurjchem-119 105 74 the the DET eurjchem-119 105 75     SPACE eurjchem-119 105 76 excited excited ADJ eurjchem-119 105 77     SPACE eurjchem-119 105 78 state state NOUN eurjchem-119 105 79     SPACE eurjchem-119 105 80 α α NOUN eurjchem-119 105 81     SPACE eurjchem-119 105 82 is be AUX eurjchem-119 105 83     SPACE eurjchem-119 105 84 taken take VERB eurjchem-119 105 85     SPACE eurjchem-119 105 86 as as ADP eurjchem-119 105 87     SPACE eurjchem-119 105 88 the the DET eurjchem-119 105 89     SPACE eurjchem-119 105 90 reference reference NOUN eurjchem-119 105 91     SPACE eurjchem-119 105 92 state state NOUN eurjchem-119 105 93 . . PUNCT eurjchem-119 105 94     SPACE eurjchem-119 105 95 in in ADP eurjchem-119 105 96     SPACE eurjchem-119 105 97 order order NOUN eurjchem-119 105 98     SPACE eurjchem-119 105 99 to to PART eurjchem-119 105 100     SPACE eurjchem-119 105 101 obtain obtain VERB eurjchem-119 105 102     SPACE eurjchem-119 105 103 the the DET eurjchem-119 105 104     SPACE eurjchem-119 105 105 expressions expression NOUN eurjchem-119 105 106     SPACE eurjchem-119 105 107 for for ADP eurjchem-119 105 108     SPACE eurjchem-119 105 109 μα μα PROPN eurjchem-119 105 110 , , PUNCT eurjchem-119 105 111 β β NOUN eurjchem-119 105 112     SPACE eurjchem-119 105 113 one one NOUN eurjchem-119 105 114     SPACE eurjchem-119 105 115 has have VERB eurjchem-119 105 116     SPACE eurjchem-119 105 117 to to PART eurjchem-119 105 118     SPACE eurjchem-119 105 119 extend extend VERB eurjchem-119 105 120     SPACE eurjchem-119 105 121 time time NOUN eurjchem-119 105 122     SPACE eurjchem-119 105 123 dependent dependent ADJ eurjchem-119 105 124     SPACE eurjchem-119 105 125 perturbation perturbation NOUN eurjchem-119 105 126     SPACE eurjchem-119 105 127 theory theory NOUN eurjchem-119 105 128     SPACE eurjchem-119 105 129 to to ADP eurjchem-119 105 130     SPACE eurjchem-119 105 131 quadratic quadratic ADJ eurjchem-119 105 132     SPACE eurjchem-119 105 133 response response NOUN eurjchem-119 105 134     SPACE eurjchem-119 105 135 ( ( PUNCT eurjchem-119 105 136 qr qr NOUN eurjchem-119 105 137 ) ) PUNCT eurjchem-119 105 138 . . PUNCT eurjchem-119 105 139     SPACE eurjchem-119 106 1 this this DET eurjchem-119 106 2     SPACE eurjchem-119 106 3 extension extension NOUN eurjchem-119 106 4     SPACE eurjchem-119 106 5 was be AUX eurjchem-119 106 6     SPACE eurjchem-119 106 7 initially initially ADV eurjchem-119 106 8     SPACE eurjchem-119 106 9 developed develop VERB eurjchem-119 106 10     SPACE eurjchem-119 106 11 [ [ X eurjchem-119 106 12 62,63 62,63 NOUN eurjchem-119 106 13 ] ] X eurjchem-119 106 14     SPACE eurjchem-119 106 15 for for ADP eurjchem-119 106 16     SPACE eurjchem-119 106 17 hf hf NOUN eurjchem-119 106 18     SPACE eurjchem-119 106 19 and and CCONJ eurjchem-119 106 20     SPACE eurjchem-119 106 21 mcscf mcscf NOUN eurjchem-119 106 22     SPACE eurjchem-119 106 23 reference reference NOUN eurjchem-119 106 24     SPACE eurjchem-119 106 25 states state NOUN eurjchem-119 106 26     SPACE eurjchem-119 106 27 using use VERB eurjchem-119 106 28     SPACE eurjchem-119 106 29 an an DET eurjchem-119 106 30     SPACE eurjchem-119 106 31 explicit explicit ADJ eurjchem-119 106 32     SPACE eurjchem-119 106 33 exponential exponential NOUN eurjchem-119 106 34     SPACE eurjchem-119 106 35 unitary unitary ADJ eurjchem-119 106 36     SPACE eurjchem-119 106 37 time time NOUN eurjchem-119 106 38     SPACE eurjchem-119 106 39 dependent dependent ADJ eurjchem-119 106 40     SPACE eurjchem-119 106 41 transformation transformation NOUN eurjchem-119 106 42 . . PUNCT eurjchem-119 106 43     SPACE eurjchem-119 107 1 the the DET eurjchem-119 107 2     SPACE eurjchem-119 107 3 results result NOUN eurjchem-119 107 4     SPACE eurjchem-119 107 5 of of ADP eurjchem-119 107 6     SPACE eurjchem-119 107 7 the the DET eurjchem-119 107 8     SPACE eurjchem-119 107 9 perturbation perturbation NOUN eurjchem-119 107 10     SPACE eurjchem-119 107 11 treatment treatment NOUN eurjchem-119 107 12     SPACE eurjchem-119 107 13 were be AUX eurjchem-119 107 14     SPACE eurjchem-119 107 15 expressed express VERB eurjchem-119 107 16     SPACE eurjchem-119 107 17 in in ADP eurjchem-119 107 18     SPACE eurjchem-119 107 19 terms term NOUN eurjchem-119 107 20     SPACE eurjchem-119 107 21 of of ADP eurjchem-119 107 22     SPACE eurjchem-119 107 23 response response NOUN eurjchem-119 107 24     SPACE eurjchem-119 107 25 functions function NOUN eurjchem-119 107 26     SPACE eurjchem-119 107 27 ( ( PUNCT eurjchem-119 107 28 first first ADJ eurjchem-119 107 29 , , PUNCT eurjchem-119 107 30     SPACE eurjchem-119 107 31 second second ADJ eurjchem-119 107 32 , , PUNCT eurjchem-119 107 33     SPACE eurjchem-119 107 34 and and CCONJ eurjchem-119 107 35     SPACE eurjchem-119 107 36 third‐order third‐order NOUN eurjchem-119 107 37     SPACE eurjchem-119 107 38 corrections correction NOUN eurjchem-119 107 39     SPACE eurjchem-119 107 40 to to ADP eurjchem-119 107 41     SPACE eurjchem-119 107 42 the the DET eurjchem-119 107 43     SPACE eurjchem-119 107 44 expectation expectation NOUN eurjchem-119 107 45     SPACE eurjchem-119 107 46 values value NOUN eurjchem-119 107 47     SPACE eurjchem-119 107 48 of of ADP eurjchem-119 107 49     SPACE eurjchem-119 107 50 an an DET eurjchem-119 107 51     SPACE eurjchem-119 107 52 arbitrary arbitrary ADJ eurjchem-119 107 53     SPACE eurjchem-119 107 54 operator operator NOUN eurjchem-119 107 55 ) ) PUNCT eurjchem-119 107 56 . . PUNCT eurjchem-119 107 57     SPACE eurjchem-119 108 1 many many ADJ eurjchem-119 108 2     SPACE eurjchem-119 108 3 molecular molecular ADJ eurjchem-119 108 4     SPACE eurjchem-119 108 5 properties property NOUN eurjchem-119 108 6     SPACE eurjchem-119 108 7 may may AUX eurjchem-119 108 8     SPACE eurjchem-119 108 9 be be AUX eurjchem-119 108 10     SPACE eurjchem-119 108 11 extracted extract VERB eurjchem-119 108 12     SPACE eurjchem-119 108 13 from from ADP eurjchem-119 108 14     SPACE eurjchem-119 108 15 single single ADJ eurjchem-119 108 16     SPACE eurjchem-119 108 17 and and CCONJ eurjchem-119 108 18     SPACE eurjchem-119 108 19 double double ADJ eurjchem-119 108 20     SPACE eurjchem-119 108 21 residues residue NOUN eurjchem-119 108 22     SPACE eurjchem-119 108 23 of of ADP eurjchem-119 108 24     SPACE eurjchem-119 108 25 these these DET eurjchem-119 108 26     SPACE eurjchem-119 108 27 response response NOUN eurjchem-119 108 28     SPACE eurjchem-119 108 29 functions function NOUN eurjchem-119 108 30     SPACE eurjchem-119 108 31 [ [ PUNCT eurjchem-119 108 32 64 64 NUM eurjchem-119 108 33 ] ] PUNCT eurjchem-119 108 34     SPACE eurjchem-119 108 35 at at ADP eurjchem-119 108 36     SPACE eurjchem-119 108 37 the the DET eurjchem-119 108 38     SPACE eurjchem-119 108 39 resonant resonant NOUN eurjchem-119 108 40     SPACE eurjchem-119 108 41 frequencies frequency NOUN eurjchem-119 108 42     SPACE eurjchem-119 108 43 ( ( PUNCT eurjchem-119 108 44 poles pole NOUN eurjchem-119 108 45     SPACE eurjchem-119 108 46 of of ADP eurjchem-119 108 47     SPACE eurjchem-119 108 48 the the DET eurjchem-119 108 49     SPACE eurjchem-119 108 50 response response NOUN eurjchem-119 108 51     SPACE eurjchem-119 108 52 function function NOUN eurjchem-119 108 53 ) ) PUNCT eurjchem-119 108 54 . . PUNCT eurjchem-119 108 55     SPACE eurjchem-119 109 1 specifically specifically ADV eurjchem-119 109 2 , , PUNCT eurjchem-119 109 3     SPACE eurjchem-119 109 4 a a DET eurjchem-119 109 5     SPACE eurjchem-119 109 6 transition transition NOUN eurjchem-119 109 7     SPACE eurjchem-119 109 8 dipole dipole NOUN eurjchem-119 109 9     SPACE eurjchem-119 109 10 between between ADP eurjchem-119 109 11     SPACE eurjchem-119 109 12 excited excited ADJ eurjchem-119 109 13     SPACE eurjchem-119 109 14 states state NOUN eurjchem-119 109 15     SPACE eurjchem-119 109 16 can can AUX eurjchem-119 109 17     SPACE eurjchem-119 109 18 be be AUX eurjchem-119 109 19     SPACE eurjchem-119 109 20 expressed express VERB eurjchem-119 109 21     SPACE eurjchem-119 109 22 through through ADP eurjchem-119 109 23     SPACE eurjchem-119 109 24 the the DET eurjchem-119 109 25     SPACE eurjchem-119 109 26 ground ground NOUN eurjchem-119 109 27     SPACE eurjchem-119 109 28 state state NOUN eurjchem-119 109 29     SPACE eurjchem-119 109 30 dipole dipole NOUN eurjchem-119 109 31     SPACE eurjchem-119 109 32 moment moment NOUN eurjchem-119 109 33     SPACE eurjchem-119 109 34 μo μo ADP eurjchem-119 109 35 , , PUNCT eurjchem-119 109 36 o o NOUN eurjchem-119 109 37 , , PUNCT eurjchem-119 109 38     SPACE eurjchem-119 109 39 ground‐to ground‐to VERB eurjchem-119 109 40     SPACE eurjchem-119 109 41 excited excited ADJ eurjchem-119 109 42     SPACE eurjchem-119 109 43 state state NOUN eurjchem-119 109 44     SPACE eurjchem-119 109 45 dipole dipole NOUN eurjchem-119 109 46     SPACE eurjchem-119 109 47 moments moment NOUN eurjchem-119 109 48     SPACE eurjchem-119 109 49 μα μα PROPN eurjchem-119 109 50     SPACE eurjchem-119 109 51 and and CCONJ eurjchem-119 109 52     SPACE eurjchem-119 109 53 μβ μβ NOUN eurjchem-119 109 54 , , PUNCT eurjchem-119 109 55     SPACE eurjchem-119 109 56 and and CCONJ eurjchem-119 109 57     SPACE eurjchem-119 109 58 the the DET eurjchem-119 109 59     SPACE eurjchem-119 109 60 second second ADJ eurjchem-119 109 61     SPACE eurjchem-119 109 62 residue residue NOUN eurjchem-119 109 63     SPACE eurjchem-119 109 64 of of ADP eurjchem-119 109 65     SPACE eurjchem-119 109 66 the the DET eurjchem-119 109 67     SPACE eurjchem-119 109 68 dipole dipole NOUN eurjchem-119 109 69     SPACE eurjchem-119 109 70 quadratic quadratic ADJ eurjchem-119 109 71     SPACE eurjchem-119 109 72 response response NOUN eurjchem-119 109 73     SPACE eurjchem-119 109 74 function function NOUN eurjchem-119 109 75     SPACE eurjchem-119 109 76 with with ADP eurjchem-119 109 77     SPACE eurjchem-119 109 78 two two NUM eurjchem-119 109 79     SPACE eurjchem-119 109 80 electric electric ADJ eurjchem-119 109 81     SPACE eurjchem-119 109 82 dipole dipole NOUN eurjchem-119 109 83     SPACE eurjchem-119 109 84 perturbations perturbation NOUN eurjchem-119 109 85     SPACE eurjchem-119 109 86 μb μb VERB eurjchem-119 109 87     SPACE eurjchem-119 109 88 and and CCONJ eurjchem-119 109 89     SPACE eurjchem-119 109 90 μc μc NOUN eurjchem-119 109 91       SPACE eurjchem-119 109 92 [ [ PUNCT eurjchem-119 109 93 63 63 NUM eurjchem-119 109 94 ] ] PUNCT eurjchem-119 109 95 : : PUNCT eurjchem-119 109 96         SPACE eurjchem-119 109 97 ) ) PUNCT eurjchem-119 109 98 ] ] PUNCT eurjchem-119 109 99 ( ( PUNCT eurjchem-119 109 100 , , PUNCT eurjchem-119 109 101 ;) ;) PUNCT eurjchem-119 109 102 ( ( PUNCT eurjchem-119 109 103 lim[lim lim[lim PROPN eurjchem-119 109 104 ) ) PUNCT eurjchem-119 109 105 ( ( PUNCT eurjchem-119 109 106 1 1 NUM eurjchem-119 109 107 0,0 0,0 NOUN eurjchem-119 109 108 , , PUNCT eurjchem-119 109 109   ADJ eurjchem-119 109 110   X eurjchem-119 109 111   X eurjchem-119 109 112   NUM eurjchem-119 109 113   PROPN eurjchem-119 109 114   PROPN eurjchem-119 109 115 b b PROPN eurjchem-119 109 116 cba cba PROPN eurjchem-119 109 117 c c PROPN eurjchem-119 109 118 cbaa cbaa PROPN eurjchem-119 109 119 cb cb PROPN eurjchem-119 109 120             SPACE eurjchem-119 109 121 ( ( PUNCT eurjchem-119 109 122 5 5 NUM eurjchem-119 109 123 ) ) PUNCT eurjchem-119 109 124         SPACE eurjchem-119 109 125 substitution substitution NOUN eurjchem-119 109 126     SPACE eurjchem-119 109 127 of of ADP eurjchem-119 109 128     SPACE eurjchem-119 109 129 the the DET eurjchem-119 109 130     SPACE eurjchem-119 109 131 lr lr NOUN eurjchem-119 109 132     SPACE eurjchem-119 109 133 values value NOUN eurjchem-119 109 134     SPACE eurjchem-119 109 135 in in ADP eurjchem-119 109 136     SPACE eurjchem-119 109 137 place place NOUN eurjchem-119 109 138     SPACE eurjchem-119 109 139 of of ADP eurjchem-119 109 140     SPACE eurjchem-119 109 141 dipoles dipole NOUN eurjchem-119 109 142     SPACE eurjchem-119 109 143 evaluated evaluate VERB eurjchem-119 109 144     SPACE eurjchem-119 109 145 with with ADP eurjchem-119 109 146     SPACE eurjchem-119 109 147 the the DET eurjchem-119 109 148     SPACE eurjchem-119 109 149 exact exact ADJ eurjchem-119 109 150     SPACE eurjchem-119 109 151 states state NOUN eurjchem-119 109 152     SPACE eurjchem-119 109 153 leads lead VERB eurjchem-119 109 154     SPACE eurjchem-119 109 155 to to PART eurjchem-119 109 156     SPACE eurjchem-119 109 157 summation summation NOUN eurjchem-119 109 158     SPACE eurjchem-119 109 159 over over ADP eurjchem-119 109 160     SPACE eurjchem-119 109 161 large large ADJ eurjchem-119 109 162     SPACE eurjchem-119 109 163 number number NOUN eurjchem-119 109 164     SPACE eurjchem-119 109 165 of of ADP eurjchem-119 109 166     SPACE eurjchem-119 109 167 states state NOUN eurjchem-119 109 168 . . PUNCT eurjchem-119 109 169     SPACE eurjchem-119 110 1 the the DET eurjchem-119 110 2     SPACE eurjchem-119 110 3 explicit explicit ADJ eurjchem-119 110 4     SPACE eurjchem-119 110 5 summation summation NOUN eurjchem-119 110 6     SPACE eurjchem-119 110 7 can can AUX eurjchem-119 110 8     SPACE eurjchem-119 110 9 be be AUX eurjchem-119 110 10     SPACE eurjchem-119 110 11 replaced replace VERB eurjchem-119 110 12     SPACE eurjchem-119 110 13 by by ADP eurjchem-119 110 14     SPACE eurjchem-119 110 15 iterative iterative NOUN eurjchem-119 110 16     SPACE eurjchem-119 110 17 solution solution NOUN eurjchem-119 110 18     SPACE eurjchem-119 110 19 of of ADP eurjchem-119 110 20     SPACE eurjchem-119 110 21 the the DET eurjchem-119 110 22     SPACE eurjchem-119 110 23 linear linear NOUN eurjchem-119 110 24     SPACE eurjchem-119 110 25 equations equation NOUN eurjchem-119 110 26     SPACE eurjchem-119 111 1 [ [ X eurjchem-119 111 2 63 63 NUM eurjchem-119 111 3 ] ] PUNCT eurjchem-119 111 4 , , PUNCT eurjchem-119 111 5     SPACE eurjchem-119 111 6 which which PRON eurjchem-119 111 7     SPACE eurjchem-119 111 8 may may AUX eurjchem-119 111 9     SPACE eurjchem-119 111 10 be be AUX eurjchem-119 111 11     SPACE eurjchem-119 111 12 recast recast VERB eurjchem-119 111 13     SPACE eurjchem-119 111 14 [ [ X eurjchem-119 111 15 65 65 NUM eurjchem-119 111 16 ] ] X eurjchem-119 111 17     SPACE eurjchem-119 111 18 in in ADP eurjchem-119 111 19     SPACE eurjchem-119 111 20 a a DET eurjchem-119 111 21     SPACE eurjchem-119 111 22 form form NOUN eurjchem-119 111 23 , , PUNCT eurjchem-119 111 24     SPACE eurjchem-119 111 25 similar similar ADJ eurjchem-119 111 26     SPACE eurjchem-119 111 27 to to ADP eurjchem-119 111 28     SPACE eurjchem-119 111 29 eq eq NOUN eurjchem-119 111 30 . . PROPN eurjchem-119 111 31     SPACE eurjchem-119 111 32 ( ( PUNCT eurjchem-119 111 33 1 1 NUM eurjchem-119 111 34 ) ) PUNCT eurjchem-119 111 35 . . PUNCT eurjchem-119 111 36     SPACE eurjchem-119 112 1 luo luo PROPN eurjchem-119 112 2     SPACE eurjchem-119 112 3 et et NOUN eurjchem-119 112 4     SPACE eurjchem-119 112 5 al al PROPN eurjchem-119 112 6 . . PROPN eurjchem-119 112 7     SPACE eurjchem-119 112 8 studied study VERB eurjchem-119 112 9     SPACE eurjchem-119 112 10 linear linear PROPN eurjchem-119 112 11     SPACE eurjchem-119 112 12 polyenes polyene NOUN eurjchem-119 112 13     SPACE eurjchem-119 112 14 ( ( PUNCT eurjchem-119 112 15 butadiene butadiene NOUN eurjchem-119 112 16 , , PUNCT eurjchem-119 112 17     SPACE eurjchem-119 112 18 hexatriene hexatriene NOUN eurjchem-119 112 19 , , PUNCT eurjchem-119 112 20     SPACE eurjchem-119 112 21 and and CCONJ eurjchem-119 112 22     SPACE eurjchem-119 112 23 octatetraene octatetraene NOUN eurjchem-119 112 24 ) ) PUNCT eurjchem-119 112 25     SPACE eurjchem-119 112 26 at at ADP eurjchem-119 112 27     SPACE eurjchem-119 112 28 the the DET eurjchem-119 112 29     SPACE eurjchem-119 112 30 qr‐hf qr‐hf ADV eurjchem-119 112 31     SPACE eurjchem-119 112 32 level level NOUN eurjchem-119 112 33     SPACE eurjchem-119 112 34 [ [ X eurjchem-119 112 35 66 66 NUM eurjchem-119 112 36 ] ] PUNCT eurjchem-119 112 37 . . PUNCT eurjchem-119 112 38     SPACE eurjchem-119 113 1 they they PRON eurjchem-119 113 2     SPACE eurjchem-119 113 3 found find VERB eurjchem-119 113 4     SPACE eurjchem-119 113 5 that that SCONJ eurjchem-119 113 6     SPACE eurjchem-119 113 7 the the DET eurjchem-119 113 8     SPACE eurjchem-119 113 9 1bu 1bu ADJ eurjchem-119 113 10     SPACE eurjchem-119 113 11 state state NOUN eurjchem-119 113 12     SPACE eurjchem-119 113 13 dominates dominate VERB eurjchem-119 113 14     SPACE eurjchem-119 113 15 the the DET eurjchem-119 113 16     SPACE eurjchem-119 113 17 linear linear PROPN eurjchem-119 113 18     SPACE eurjchem-119 113 19 spectra spectra NOUN eurjchem-119 113 20 , , PUNCT eurjchem-119 113 21     SPACE eurjchem-119 113 22 while while SCONJ eurjchem-119 113 23     SPACE eurjchem-119 113 24 three three NUM eurjchem-119 113 25     SPACE eurjchem-119 113 26 or or CCONJ eurjchem-119 113 27     SPACE eurjchem-119 113 28 four four NUM eurjchem-119 113 29     SPACE eurjchem-119 113 30 ag ag PROPN eurjchem-119 113 31     SPACE eurjchem-119 113 32 states state NOUN eurjchem-119 113 33     SPACE eurjchem-119 113 34 ( ( PUNCT eurjchem-119 113 35 depending depend VERB eurjchem-119 113 36     SPACE eurjchem-119 113 37 on on ADP eurjchem-119 113 38     SPACE eurjchem-119 113 39 the the DET eurjchem-119 113 40     SPACE eurjchem-119 113 41 basis basis NOUN eurjchem-119 113 42     SPACE eurjchem-119 113 43 set set NOUN eurjchem-119 113 44 ) ) PUNCT eurjchem-119 113 45 , , PUNCT eurjchem-119 113 46     SPACE eurjchem-119 113 47 that that PRON eurjchem-119 113 48     SPACE eurjchem-119 113 49 have have VERB eurjchem-119 113 50     SPACE eurjchem-119 113 51 large large ADJ eurjchem-119 113 52     SPACE eurjchem-119 113 53 transition transition NOUN eurjchem-119 113 54     SPACE eurjchem-119 113 55 dipoles dipole NOUN eurjchem-119 113 56     SPACE eurjchem-119 113 57 from from ADP eurjchem-119 113 58     SPACE eurjchem-119 113 59 the the DET eurjchem-119 113 60     SPACE eurjchem-119 113 61 1bu 1bu ADJ eurjchem-119 113 62     SPACE eurjchem-119 113 63 state state NOUN eurjchem-119 113 64 , , PUNCT eurjchem-119 113 65     SPACE eurjchem-119 113 66 appear appear VERB eurjchem-119 113 67     SPACE eurjchem-119 113 68 on on ADP eurjchem-119 113 69     SPACE eurjchem-119 113 70 the the DET eurjchem-119 113 71     SPACE eurjchem-119 113 72 two‐photon two‐photon NOUN eurjchem-119 113 73     SPACE eurjchem-119 113 74 absorption absorption NOUN eurjchem-119 113 75     SPACE eurjchem-119 113 76 spectra spectra NOUN eurjchem-119 113 77     SPACE eurjchem-119 113 78 with with ADP eurjchem-119 113 79     SPACE eurjchem-119 113 80 maxima maxima NOUN eurjchem-119 113 81     SPACE eurjchem-119 113 82 near near ADP eurjchem-119 113 83     SPACE eurjchem-119 113 84 1.5–1.7 1.5–1.7 NOUN eurjchem-119 113 85     SPACE eurjchem-119 113 86 of of ADP eurjchem-119 113 87     SPACE eurjchem-119 113 88 the the DET eurjchem-119 113 89     SPACE eurjchem-119 113 90 bandgap bandgap NOUN eurjchem-119 113 91     SPACE eurjchem-119 113 92 ( ( PUNCT eurjchem-119 113 93 excitation excitation NOUN eurjchem-119 113 94     SPACE eurjchem-119 113 95 energy energy NOUN eurjchem-119 113 96     SPACE eurjchem-119 113 97 of of ADP eurjchem-119 113 98     SPACE eurjchem-119 113 99 the the DET eurjchem-119 113 100     SPACE eurjchem-119 113 101 1bu 1bu ADJ eurjchem-119 113 102     SPACE eurjchem-119 113 103 state state NOUN eurjchem-119 113 104 ) ) PUNCT eurjchem-119 113 105 . . PUNCT eurjchem-119 113 106     SPACE eurjchem-119 114 1 the the DET eurjchem-119 114 2     SPACE eurjchem-119 114 3 quadratic quadratic ADJ eurjchem-119 114 4     SPACE eurjchem-119 114 5 response response NOUN eurjchem-119 114 6     SPACE eurjchem-119 114 7 theory theory NOUN eurjchem-119 114 8     SPACE eurjchem-119 114 9 combined combine VERB eurjchem-119 114 10     SPACE eurjchem-119 114 11 with with ADP eurjchem-119 114 12     SPACE eurjchem-119 114 13 dft dft NOUN eurjchem-119 114 14     SPACE eurjchem-119 114 15 was be AUX eurjchem-119 114 16     SPACE eurjchem-119 114 17 also also ADV eurjchem-119 114 18     SPACE eurjchem-119 114 19 used use VERB eurjchem-119 114 20     SPACE eurjchem-119 114 21 for for ADP eurjchem-119 114 22     SPACE eurjchem-119 114 23 simulations simulation NOUN eurjchem-119 114 24     SPACE eurjchem-119 114 25 of of ADP eurjchem-119 114 26     SPACE eurjchem-119 114 27 two‐photon two‐photon NOUN eurjchem-119 114 28     SPACE eurjchem-119 114 29 absorption absorption NOUN eurjchem-119 114 30     SPACE eurjchem-119 114 31 spectra spectra NOUN eurjchem-119 114 32     SPACE eurjchem-119 114 33 [ [ X eurjchem-119 114 34 67 67 NUM eurjchem-119 114 35 ] ] PUNCT eurjchem-119 114 36 . . PUNCT eurjchem-119 114 37     SPACE eurjchem-119 115 1 the the DET eurjchem-119 115 2     SPACE eurjchem-119 115 3 quadratic quadratic ADJ eurjchem-119 115 4     SPACE eurjchem-119 115 5 response response NOUN eurjchem-119 115 6     SPACE eurjchem-119 115 7 formalism formalism NOUN eurjchem-119 115 8 , , PUNCT eurjchem-119 115 9     SPACE eurjchem-119 115 10 extended extend VERB eurjchem-119 115 11     SPACE eurjchem-119 115 12 to to ADP eurjchem-119 115 13     SPACE eurjchem-119 115 14 cc cc VERB eurjchem-119 115 15     SPACE eurjchem-119 115 16 [ [ X eurjchem-119 115 17 68 68 NUM eurjchem-119 115 18 ] ] SYM eurjchem-119 115 19     SPACE eurjchem-119 115 20 and and CCONJ eurjchem-119 115 21     SPACE eurjchem-119 115 22 dft dft PROPN eurjchem-119 115 23     SPACE eurjchem-119 115 24 [ [ X eurjchem-119 115 25 69‐71 69‐71 NOUN eurjchem-119 115 26 ] ] SYM eurjchem-119 115 27     SPACE eurjchem-119 115 28 reference reference NOUN eurjchem-119 115 29     SPACE eurjchem-119 115 30 states state NOUN eurjchem-119 115 31     SPACE eurjchem-119 115 32 is be AUX eurjchem-119 115 33     SPACE eurjchem-119 115 34 implemented implement VERB eurjchem-119 115 35     SPACE eurjchem-119 115 36 in in ADP eurjchem-119 115 37     SPACE eurjchem-119 115 38 the the DET eurjchem-119 115 39     SPACE eurjchem-119 115 40 dalton dalton PROPN eurjchem-119 115 41     SPACE eurjchem-119 115 42 program program NOUN eurjchem-119 115 43     SPACE eurjchem-119 116 1 [ [ X eurjchem-119 116 2 72 72 NUM eurjchem-119 116 3 ] ] PUNCT eurjchem-119 116 4 . . PUNCT eurjchem-119 116 5       SPACE eurjchem-119 116 6 an an DET eurjchem-119 116 7     SPACE eurjchem-119 116 8 alternative alternative ADJ eurjchem-119 116 9     SPACE eurjchem-119 116 10 formulation formulation NOUN eurjchem-119 116 11     SPACE eurjchem-119 116 12 of of ADP eurjchem-119 116 13     SPACE eurjchem-119 116 14 time‐dependent time‐dependent NOUN eurjchem-119 116 15     SPACE eurjchem-119 116 16 perturbation perturbation NOUN eurjchem-119 116 17     SPACE eurjchem-119 116 18 theory theory NOUN eurjchem-119 116 19     SPACE eurjchem-119 116 20 for for ADP eurjchem-119 116 21     SPACE eurjchem-119 116 22 excited excited ADJ eurjchem-119 116 23     SPACE eurjchem-119 116 24 states state NOUN eurjchem-119 116 25     SPACE eurjchem-119 116 26 is be AUX eurjchem-119 116 27     SPACE eurjchem-119 116 28 known know VERB eurjchem-119 116 29     SPACE eurjchem-119 116 30 as as SCONJ eurjchem-119 116 31     SPACE eurjchem-119 116 32 coupled couple VERB eurjchem-119 116 33     SPACE eurjchem-119 116 34 electronic electronic ADJ eurjchem-119 116 35     SPACE eurjchem-119 116 36 oscillator oscillator NOUN eurjchem-119 116 37     SPACE eurjchem-119 116 38 ( ( PUNCT eurjchem-119 116 39 ceo ceo NOUN eurjchem-119 116 40 ) ) PUNCT eurjchem-119 116 41     SPACE eurjchem-119 116 42 approach approach NOUN eurjchem-119 116 43     SPACE eurjchem-119 117 1 [ [ X eurjchem-119 117 2 73,74 73,74 NOUN eurjchem-119 117 3 ] ] PUNCT eurjchem-119 117 4 . . PUNCT eurjchem-119 117 5     SPACE eurjchem-119 118 1 it it PRON eurjchem-119 118 2     SPACE eurjchem-119 118 3 uses use VERB eurjchem-119 118 4     SPACE eurjchem-119 118 5 density density NOUN eurjchem-119 118 6     SPACE eurjchem-119 118 7 matrix matrix NOUN eurjchem-119 118 8     SPACE eurjchem-119 118 9 ( ( PUNCT eurjchem-119 118 10 liouville liouville NOUN eurjchem-119 118 11     SPACE eurjchem-119 118 12 space space NOUN eurjchem-119 118 13 ) ) PUNCT eurjchem-119 118 14     SPACE eurjchem-119 118 15 representation representation NOUN eurjchem-119 118 16     SPACE eurjchem-119 118 17 and and CCONJ eurjchem-119 118 18     SPACE eurjchem-119 118 19 is be AUX eurjchem-119 118 20     SPACE eurjchem-119 118 21 based base VERB eurjchem-119 118 22     SPACE eurjchem-119 118 23 on on ADP eurjchem-119 118 24     SPACE eurjchem-119 118 25 the the DET eurjchem-119 118 26     SPACE eurjchem-119 118 27 classical classical ADJ eurjchem-119 118 28     SPACE eurjchem-119 118 29 heisenberg heisenberg PROPN eurjchem-119 118 30     SPACE eurjchem-119 118 31 equation equation NOUN eurjchem-119 118 32     SPACE eurjchem-119 118 33 of of ADP eurjchem-119 118 34     SPACE eurjchem-119 118 35 motion motion NOUN eurjchem-119 118 36     SPACE eurjchem-119 118 37 for for ADP eurjchem-119 118 38     SPACE eurjchem-119 118 39 the the DET eurjchem-119 118 40     SPACE eurjchem-119 118 41 ground ground NOUN eurjchem-119 118 42     SPACE eurjchem-119 118 43 state state NOUN eurjchem-119 118 44     SPACE eurjchem-119 118 45 density density NOUN eurjchem-119 118 46 . . PUNCT eurjchem-119 118 47     SPACE eurjchem-119 119 1 it it PRON eurjchem-119 119 2     SPACE eurjchem-119 119 3 was be AUX eurjchem-119 119 4     SPACE eurjchem-119 119 5 recently recently ADV eurjchem-119 119 6     SPACE eurjchem-119 119 7 extended extend VERB eurjchem-119 119 8     SPACE eurjchem-119 119 9 from from ADP eurjchem-119 119 10     SPACE eurjchem-119 119 11 the the DET eurjchem-119 119 12     SPACE eurjchem-119 119 13 hf hf NOUN eurjchem-119 119 14     SPACE eurjchem-119 119 15 to to PART eurjchem-119 119 16     SPACE eurjchem-119 119 17 dft dft NOUN eurjchem-119 119 18     SPACE eurjchem-119 119 19 reference reference NOUN eurjchem-119 119 20     SPACE eurjchem-119 119 21 state state NOUN eurjchem-119 119 22     SPACE eurjchem-119 120 1 [ [ X eurjchem-119 120 2 75 75 NUM eurjchem-119 120 3 ] ] PUNCT eurjchem-119 120 4 . . PUNCT eurjchem-119 120 5     SPACE eurjchem-119 121 1 when when SCONJ eurjchem-119 121 2     SPACE eurjchem-119 121 3 only only ADV eurjchem-119 121 4     SPACE eurjchem-119 121 5 terms term NOUN eurjchem-119 121 6     SPACE eurjchem-119 121 7 of of ADP eurjchem-119 121 8     SPACE eurjchem-119 121 9 the the DET eurjchem-119 121 10     SPACE eurjchem-119 121 11 first first ADJ eurjchem-119 121 12     SPACE eurjchem-119 121 13 order order NOUN eurjchem-119 121 14     SPACE eurjchem-119 121 15 in in ADP eurjchem-119 121 16     SPACE eurjchem-119 121 17 the the DET eurjchem-119 121 18     SPACE eurjchem-119 121 19 external external ADJ eurjchem-119 121 20     SPACE eurjchem-119 121 21 field field NOUN eurjchem-119 121 22     SPACE eurjchem-119 121 23 are be AUX eurjchem-119 121 24     SPACE eurjchem-119 121 25 retained retain VERB eurjchem-119 121 26 , , PUNCT eurjchem-119 121 27     SPACE eurjchem-119 121 28 equation equation NOUN eurjchem-119 121 29     SPACE eurjchem-119 121 30 ( ( PUNCT eurjchem-119 121 31 1 1 NUM eurjchem-119 121 32 ) ) PUNCT eurjchem-119 121 33 , , PUNCT eurjchem-119 121 34     SPACE eurjchem-119 121 35 equivalent equivalent NOUN eurjchem-119 121 36     SPACE eurjchem-119 121 37 to to ADP eurjchem-119 121 38     SPACE eurjchem-119 121 39 the the DET eurjchem-119 121 40     SPACE eurjchem-119 121 41 lr lr NOUN eurjchem-119 121 42     SPACE eurjchem-119 121 43 formalism formalism NOUN eurjchem-119 121 44     SPACE eurjchem-119 121 45 is be AUX eurjchem-119 121 46     SPACE eurjchem-119 121 47 obtained obtain VERB eurjchem-119 121 48 . . PUNCT eurjchem-119 121 49     SPACE eurjchem-119 121 50 in in ADP eurjchem-119 121 51     SPACE eurjchem-119 121 52 the the DET eurjchem-119 121 53     SPACE eurjchem-119 121 54 second second ADJ eurjchem-119 121 55     SPACE eurjchem-119 121 56 order order NOUN eurjchem-119 121 57     SPACE eurjchem-119 121 58 approximation approximation NOUN eurjchem-119 121 59 , , PUNCT eurjchem-119 121 60     SPACE eurjchem-119 121 61 the the DET eurjchem-119 121 62     SPACE eurjchem-119 121 63 solutions solution NOUN eurjchem-119 121 64     SPACE eurjchem-119 121 65 are be AUX eurjchem-119 121 66     SPACE eurjchem-119 121 67 sought seek VERB eurjchem-119 121 68     SPACE eurjchem-119 121 69 in in ADP eurjchem-119 121 70     SPACE eurjchem-119 121 71 the the DET eurjchem-119 121 72     SPACE eurjchem-119 121 73 basis basis NOUN eurjchem-119 121 74     SPACE eurjchem-119 121 75 of of ADP eurjchem-119 121 76     SPACE eurjchem-119 121 77 lr lr NOUN eurjchem-119 121 78     SPACE eurjchem-119 121 79 solutions solution NOUN eurjchem-119 121 80     SPACE eurjchem-119 121 81 ( ( PUNCT eurjchem-119 121 82 transition transition NOUN eurjchem-119 121 83     SPACE eurjchem-119 121 84 densities density NOUN eurjchem-119 121 85 ) ) PUNCT eurjchem-119 121 86 . . PUNCT eurjchem-119 121 87     SPACE eurjchem-119 122 1 as as ADP eurjchem-119 122 2     SPACE eurjchem-119 122 3 a a DET eurjchem-119 122 4     SPACE eurjchem-119 122 5 result result NOUN eurjchem-119 122 6 , , PUNCT eurjchem-119 122 7     SPACE eurjchem-119 122 8 linear linear ADJ eurjchem-119 122 9     SPACE eurjchem-119 122 10 excitations excitation NOUN eurjchem-119 122 11     SPACE eurjchem-119 122 12 remain remain VERB eurjchem-119 122 13     SPACE eurjchem-119 122 14 unchanged unchanged ADJ eurjchem-119 122 15     SPACE eurjchem-119 122 16 in in ADP eurjchem-119 122 17     SPACE eurjchem-119 122 18 the the DET eurjchem-119 122 19     SPACE eurjchem-119 122 20 quadratic quadratic ADJ eurjchem-119 122 21     SPACE eurjchem-119 122 22 formalism formalism NOUN eurjchem-119 122 23 , , PUNCT eurjchem-119 122 24     SPACE eurjchem-119 122 25 and and CCONJ eurjchem-119 122 26     SPACE eurjchem-119 122 27 combined combine VERB eurjchem-119 122 28     SPACE eurjchem-119 122 29 states state NOUN eurjchem-119 122 30     SPACE eurjchem-119 122 31 ξβξα ξβξα PROPN eurjchem-119 122 32     SPACE eurjchem-119 122 33 of of ADP eurjchem-119 122 34     SPACE eurjchem-119 122 35 a a DET eurjchem-119 122 36     SPACE eurjchem-119 122 37 double double ADJ eurjchem-119 122 38     SPACE eurjchem-119 122 39 excited excited ADJ eurjchem-119 122 40     SPACE eurjchem-119 122 41 nature nature NOUN eurjchem-119 122 42     SPACE eurjchem-119 122 43 are be AUX eurjchem-119 122 44     SPACE eurjchem-119 122 45 added add VERB eurjchem-119 122 46     SPACE eurjchem-119 122 47 to to ADP eurjchem-119 122 48     SPACE eurjchem-119 122 49 the the DET eurjchem-119 122 50     SPACE eurjchem-119 122 51 picture picture NOUN eurjchem-119 122 52 . . PUNCT eurjchem-119 122 53     SPACE eurjchem-119 123 1 the the DET eurjchem-119 123 2     SPACE eurjchem-119 123 3 excitation excitation NOUN eurjchem-119 123 4     SPACE eurjchem-119 123 5 energy energy NOUN eurjchem-119 123 6     SPACE eurjchem-119 123 7 for for ADP eurjchem-119 123 8     SPACE eurjchem-119 123 9 each each PRON eurjchem-119 123 10     SPACE eurjchem-119 123 11 of of ADP eurjchem-119 123 12     SPACE eurjchem-119 123 13 these these DET eurjchem-119 123 14     SPACE eurjchem-119 123 15 new new ADJ eurjchem-119 123 16     SPACE eurjchem-119 123 17 states state NOUN eurjchem-119 123 18     SPACE eurjchem-119 123 19 is be AUX eurjchem-119 123 20     SPACE eurjchem-119 123 21 equal equal ADJ eurjchem-119 123 22     SPACE eurjchem-119 123 23 to to ADP eurjchem-119 123 24     SPACE eurjchem-119 123 25 the the DET eurjchem-119 123 26     SPACE eurjchem-119 123 27 sum sum NOUN eurjchem-119 123 28     SPACE eurjchem-119 123 29 of of ADP eurjchem-119 123 30     SPACE eurjchem-119 123 31 single single ADJ eurjchem-119 123 32     SPACE eurjchem-119 123 33 excitations excitation NOUN eurjchem-119 123 34 : : PUNCT eurjchem-119 123 35         SPACE eurjchem-119 123 36   PROPN eurjchem-119 123 37   PROPN eurjchem-119 123 38 . . PUNCT eurjchem-119 123 39                                                                                                                                                       SPACE eurjchem-119 124 1 ( ( PUNCT eurjchem-119 124 2 6 6 NUM eurjchem-119 124 3 ) ) PUNCT eurjchem-119 124 4         SPACE eurjchem-119 124 5 the the DET eurjchem-119 124 6     SPACE eurjchem-119 124 7 second second ADJ eurjchem-119 124 8     SPACE eurjchem-119 124 9 order order NOUN eurjchem-119 124 10     SPACE eurjchem-119 124 11 ceo ceo NOUN eurjchem-119 124 12     SPACE eurjchem-119 124 13 gives give VERB eurjchem-119 124 14     SPACE eurjchem-119 124 15 the the DET eurjchem-119 124 16     SPACE eurjchem-119 124 17 transition transition NOUN eurjchem-119 124 18     SPACE eurjchem-119 124 19 dipole dipole NOUN eurjchem-119 124 20     SPACE eurjchem-119 124 21 between between ADP eurjchem-119 124 22     SPACE eurjchem-119 124 23 the the DET eurjchem-119 124 24     SPACE eurjchem-119 124 25 ground ground NOUN eurjchem-119 124 26     SPACE eurjchem-119 124 27 and and CCONJ eurjchem-119 124 28     SPACE eurjchem-119 124 29 this this DET eurjchem-119 124 30     SPACE eurjchem-119 124 31 double double ADJ eurjchem-119 124 32     SPACE eurjchem-119 124 33 excited excited ADJ eurjchem-119 124 34     SPACE eurjchem-119 124 35 state state NOUN eurjchem-119 124 36     SPACE eurjchem-119 124 37 as as ADP eurjchem-119 124 38           SPACE eurjchem-119 124 39   VERB eurjchem-119 124 40   X eurjchem-119 124 41   PROPN eurjchem-119 124 42   PROPN eurjchem-119 124 43   PROPN eurjchem-119 124 44   NOUN eurjchem-119 125 1   PROPN eurjchem-119 125 2   PROPN eurjchem-119 125 3   PROPN eurjchem-119 126 1   PROPN eurjchem-119 126 2   NOUN eurjchem-119 126 3   NOUN eurjchem-119 126 4   PROPN eurjchem-119 126 5   PROPN eurjchem-119 126 6   NUM eurjchem-119 126 7 0 0 NUM eurjchem-119 126 8 , , PUNCT eurjchem-119 126 9 0 0 NUM eurjchem-119 126 10 ) ) PUNCT eurjchem-119 126 11 ) ) PUNCT eurjchem-119 126 12 2 2 NUM eurjchem-119 126 13 ( ( PUNCT eurjchem-119 126 14 ( ( PUNCT eurjchem-119 126 15   NUM eurjchem-119 126 16   NOUN eurjchem-119 126 17   PUNCT eurjchem-119 126 18   X eurjchem-119 126 19   NOUN eurjchem-119 126 20   PROPN eurjchem-119 126 21   PROPN eurjchem-119 126 22   PROPN eurjchem-119 126 23   NOUN eurjchem-119 126 24 vv vv ADP eurjchem-119 126 25 itr itr NOUN eurjchem-119 126 26 perm perm NOUN eurjchem-119 126 27     SPACE eurjchem-119 126 28 ( ( PUNCT eurjchem-119 126 29 7 7 NUM eurjchem-119 126 30 ) ) PUNCT eurjchem-119 126 31         SPACE eurjchem-119 126 32 here here ADV eurjchem-119 126 33     SPACE eurjchem-119 126 34 the the DET eurjchem-119 126 35     SPACE eurjchem-119 126 36 first first ADJ eurjchem-119 126 37     SPACE eurjchem-119 126 38 summation summation NOUN eurjchem-119 126 39     SPACE eurjchem-119 126 40 runs run NOUN eurjchem-119 126 41     SPACE eurjchem-119 126 42 over over ADV eurjchem-119 126 43     SPACE eurjchem-119 126 44 symmetrized symmetrize VERB eurjchem-119 126 45     SPACE eurjchem-119 126 46 permutations permutation NOUN eurjchem-119 126 47     SPACE eurjchem-119 126 48 of of ADP eurjchem-119 126 49     SPACE eurjchem-119 126 50 the the DET eurjchem-119 126 51     SPACE eurjchem-119 126 52 indexes index NOUN eurjchem-119 126 53 , , PUNCT eurjchem-119 126 54     SPACE eurjchem-119 126 55 second second ADJ eurjchem-119 126 56     SPACE eurjchem-119 126 57 summation summation NOUN eurjchem-119 126 58     SPACE eurjchem-119 126 59 includes include VERB eurjchem-119 126 60     SPACE eurjchem-119 126 61 negative negative ADJ eurjchem-119 126 62     SPACE eurjchem-119 126 63 indexes index NOUN eurjchem-119 126 64 , , PUNCT eurjchem-119 126 65     SPACE eurjchem-119 126 66 i i PRON eurjchem-119 126 67     SPACE eurjchem-119 126 68 is be AUX eurjchem-119 126 69     SPACE eurjchem-119 126 70 the the DET eurjchem-119 126 71     SPACE eurjchem-119 126 72 identity identity NOUN eurjchem-119 126 73     SPACE eurjchem-119 126 74 matrix matrix NOUN eurjchem-119 126 75 , , PUNCT eurjchem-119 126 76     SPACE eurjchem-119 126 77 ρ ρ NOUN eurjchem-119 126 78     SPACE eurjchem-119 126 79 is be AUX eurjchem-119 126 80     SPACE eurjchem-119 126 81 the the DET eurjchem-119 126 82     SPACE eurjchem-119 126 83 ground ground NOUN eurjchem-119 126 84     SPACE eurjchem-119 126 85 state state NOUN eurjchem-119 126 86     SPACE eurjchem-119 126 87 density density NOUN eurjchem-119 126 88     SPACE eurjchem-119 126 89 matrix matrix NOUN eurjchem-119 126 90 , , PUNCT eurjchem-119 126 91     SPACE eurjchem-119 126 92 and and CCONJ eurjchem-119 126 93     SPACE eurjchem-119 126 94 vαβ­γ vαβ­γ PROPN eurjchem-119 126 95     SPACE eurjchem-119 126 96 is be AUX eurjchem-119 126 97     SPACE eurjchem-119 126 98 the the DET eurjchem-119 126 99     SPACE eurjchem-119 126 100 exchange‐correlation exchange‐correlation NOUN eurjchem-119 126 101     SPACE eurjchem-119 126 102 coupling coupling NOUN eurjchem-119 126 103     SPACE eurjchem-119 126 104 term term NOUN eurjchem-119 126 105 , , PUNCT eurjchem-119 126 106     SPACE eurjchem-119 126 107 expressed express VERB eurjchem-119 126 108     SPACE eurjchem-119 126 109 via via ADP eurjchem-119 126 110     SPACE eurjchem-119 126 111 ks ks NOUN eurjchem-119 126 112     SPACE eurjchem-119 126 113 operators operator NOUN eurjchem-119 126 114     SPACE eurjchem-119 126 115 v(ξ v(ξ NOUN eurjchem-119 126 116 ) ) PUNCT eurjchem-119 126 117     SPACE eurjchem-119 126 118 on on ADP eurjchem-119 126 119     SPACE eurjchem-119 126 120 transition transition NOUN eurjchem-119 126 121     SPACE eurjchem-119 126 122 densities density NOUN eurjchem-119 126 123 : : PUNCT eurjchem-119 126 124         SPACE eurjchem-119 126 125   X eurjchem-119 126 126   PROPN eurjchem-119 126 127 perm perm NOUN eurjchem-119 126 128 vitrv vitrv NOUN eurjchem-119 126 129   PROPN eurjchem-119 126 130   NUM eurjchem-119 126 131   NOUN eurjchem-119 126 132 ) ) PUNCT eurjchem-119 126 133 ) ) PUNCT eurjchem-119 126 134 ( ( PUNCT eurjchem-119 126 135 ) ) PUNCT eurjchem-119 126 136 2 2 NUM eurjchem-119 126 137 ( ( PUNCT eurjchem-119 126 138 ( ( PUNCT eurjchem-119 126 139 2 2 NUM eurjchem-119 126 140 1 1 NUM eurjchem-119 126 141                                                                             SPACE eurjchem-119 126 142 ( ( PUNCT eurjchem-119 126 143 8) 8) NOUN eurjchem-119 126 144         SPACE eurjchem-119 126 145 further far ADV eurjchem-119 126 146 , , PUNCT eurjchem-119 126 147     SPACE eurjchem-119 126 148 the the DET eurjchem-119 126 149     SPACE eurjchem-119 126 150 transition transition NOUN eurjchem-119 126 151     SPACE eurjchem-119 126 152 dipole dipole NOUN eurjchem-119 126 153     SPACE eurjchem-119 126 154 between between ADP eurjchem-119 126 155     SPACE eurjchem-119 126 156 the the DET eurjchem-119 126 157     SPACE eurjchem-119 126 158 double double ADJ eurjchem-119 126 159     SPACE eurjchem-119 126 160 excited excited ADJ eurjchem-119 126 161     SPACE eurjchem-119 126 162 state state NOUN eurjchem-119 126 163     SPACE eurjchem-119 126 164 and and CCONJ eurjchem-119 126 165     SPACE eurjchem-119 126 166 any any DET eurjchem-119 126 167     SPACE eurjchem-119 126 168 other other ADJ eurjchem-119 126 169     SPACE eurjchem-119 126 170 excited excited ADJ eurjchem-119 126 171     SPACE eurjchem-119 126 172 state state NOUN eurjchem-119 126 173     SPACE eurjchem-119 126 174 is be AUX eurjchem-119 126 175     SPACE eurjchem-119 126 176 zero zero NUM eurjchem-119 126 177     SPACE eurjchem-119 126 178 unless unless SCONJ eurjchem-119 126 179     SPACE eurjchem-119 126 180 the the DET eurjchem-119 126 181     SPACE eurjchem-119 126 182 other other ADJ eurjchem-119 126 183     SPACE eurjchem-119 126 184 state state NOUN eurjchem-119 126 185     SPACE eurjchem-119 126 186 presents present VERB eurjchem-119 126 187     SPACE eurjchem-119 126 188 one one NOUN eurjchem-119 126 189     SPACE eurjchem-119 126 190 of of ADP eurjchem-119 126 191     SPACE eurjchem-119 126 192 the the DET eurjchem-119 126 193     SPACE eurjchem-119 126 194 components component NOUN eurjchem-119 126 195     SPACE eurjchem-119 126 196 of of ADP eurjchem-119 126 197     SPACE eurjchem-119 126 198 this this DET eurjchem-119 126 199     SPACE eurjchem-119 126 200 double double ADJ eurjchem-119 126 201     SPACE eurjchem-119 126 202 excited excited ADJ eurjchem-119 126 203     SPACE eurjchem-119 126 204 state state NOUN eurjchem-119 126 205 : : PUNCT eurjchem-119 126 206         SPACE eurjchem-119 126 207   NOUN eurjchem-119 126 208   ADP eurjchem-119 126 209   NUM eurjchem-119 126 210 , , PUNCT eurjchem-119 126 211 ; ; PUNCT eurjchem-119 126 212           SPACE eurjchem-119 126 213 0 0 NUM eurjchem-119 126 214 , , PUNCT eurjchem-119 126 215   PROPN eurjchem-119 126 216                                                                                                                                     SPACE eurjchem-119 126 217 ( ( PUNCT eurjchem-119 126 218 9 9 NUM eurjchem-119 126 219 ) ) PUNCT eurjchem-119 126 220         SPACE eurjchem-119 126 221 the the DET eurjchem-119 126 222     SPACE eurjchem-119 126 223 transition transition NOUN eurjchem-119 126 224     SPACE eurjchem-119 126 225 dipole dipole NOUN eurjchem-119 126 226     SPACE eurjchem-119 126 227 between between ADP eurjchem-119 126 228     SPACE eurjchem-119 126 229 two two NUM eurjchem-119 126 230     SPACE eurjchem-119 126 231 single single ADJ eurjchem-119 126 232     SPACE eurjchem-119 126 233 excited excited ADJ eurjchem-119 126 234     SPACE eurjchem-119 126 235 states state NOUN eurjchem-119 126 236     SPACE eurjchem-119 126 237 is be AUX eurjchem-119 126 238         SPACE eurjchem-119 126 239   PART eurjchem-119 126 240   PROPN eurjchem-119 126 241   PROPN eurjchem-119 126 242   PROPN eurjchem-119 126 243   PROPN eurjchem-119 126 244   PROPN eurjchem-119 126 245   PROPN eurjchem-119 126 246   NOUN eurjchem-119 127 1   PROPN eurjchem-119 127 2   PROPN eurjchem-119 127 3   PROPN eurjchem-119 128 1   PROPN eurjchem-119 128 2   NOUN eurjchem-119 128 3   PROPN eurjchem-119 128 4   ADV eurjchem-119 128 5   PROPN eurjchem-119 128 6   NUM eurjchem-119 128 7 0 0 NUM eurjchem-119 128 8 , , PUNCT eurjchem-119 128 9 , , PUNCT eurjchem-119 128 10 ) ) PUNCT eurjchem-119 128 11 ) ) PUNCT eurjchem-119 128 12 2 2 NUM eurjchem-119 128 13 ( ( PUNCT eurjchem-119 128 14 ( ( PUNCT eurjchem-119 128 15   NUM eurjchem-119 128 16   NOUN eurjchem-119 128 17   NOUN eurjchem-119 128 18   NOUN eurjchem-119 128 19   NOUN eurjchem-119 128 20   NOUN eurjchem-119 128 21   NOUN eurjchem-119 128 22   ADP eurjchem-119 128 23   NOUN eurjchem-119 128 24 vv vv ADP eurjchem-119 128 25 itr itr NOUN eurjchem-119 128 26 perm perm NOUN eurjchem-119 128 27     SPACE eurjchem-119 128 28 ( ( PUNCT eurjchem-119 128 29 10 10 NUM eurjchem-119 128 30 ) ) PUNCT eurjchem-119 128 31         SPACE eurjchem-119 128 32 thus thus ADV eurjchem-119 128 33 , , PUNCT eurjchem-119 128 34     SPACE eurjchem-119 128 35 in in ADP eurjchem-119 128 36     SPACE eurjchem-119 128 37 the the DET eurjchem-119 128 38     SPACE eurjchem-119 128 39 second second ADJ eurjchem-119 128 40     SPACE eurjchem-119 128 41 order order NOUN eurjchem-119 128 42     SPACE eurjchem-119 128 43 ceo ceo NOUN eurjchem-119 128 44     SPACE eurjchem-119 128 45 the the DET eurjchem-119 128 46     SPACE eurjchem-119 128 47 first first ADJ eurjchem-119 128 48     SPACE eurjchem-119 128 49 double double ADJ eurjchem-119 128 50     SPACE eurjchem-119 128 51 excited excited ADJ eurjchem-119 128 52     SPACE eurjchem-119 128 53 state state NOUN eurjchem-119 128 54     SPACE eurjchem-119 128 55 of of ADP eurjchem-119 128 56     SPACE eurjchem-119 128 57 the the DET eurjchem-119 128 58     SPACE eurjchem-119 128 59 ( ( PUNCT eurjchem-119 128 60 homo)2→(lumo)2 homo)2→(lumo)2 NOUN eurjchem-119 128 61     SPACE eurjchem-119 128 62 type type NOUN eurjchem-119 128 63     SPACE eurjchem-119 128 64 is be AUX eurjchem-119 128 65     SPACE eurjchem-119 128 66 always always ADV eurjchem-119 128 67     SPACE eurjchem-119 128 68 twice twice ADV eurjchem-119 128 69     SPACE eurjchem-119 128 70 higher high ADJ eurjchem-119 128 71     SPACE eurjchem-119 128 72 in in ADP eurjchem-119 128 73     SPACE eurjchem-119 128 74 energy energy NOUN eurjchem-119 128 75     SPACE eurjchem-119 128 76 than than ADP eurjchem-119 128 77     SPACE eurjchem-119 128 78 the the DET eurjchem-119 128 79     SPACE eurjchem-119 128 80 homo→lumo homo→lumo NOUN eurjchem-119 128 81     SPACE eurjchem-119 128 82 excited excited ADJ eurjchem-119 128 83     SPACE eurjchem-119 128 84 state state NOUN eurjchem-119 128 85     SPACE eurjchem-119 128 86 and and CCONJ eurjchem-119 128 87     SPACE eurjchem-119 128 88 ( ( PUNCT eurjchem-119 128 89 unlike unlike ADP eurjchem-119 128 90     SPACE eurjchem-119 128 91 in in ADP eurjchem-119 128 92     SPACE eurjchem-119 128 93 wavefunction wavefunction NOUN eurjchem-119 128 94     SPACE eurjchem-119 128 95 based base VERB eurjchem-119 128 96     SPACE eurjchem-119 128 97 methods method NOUN eurjchem-119 128 98 ) ) PUNCT eurjchem-119 128 99 , , PUNCT eurjchem-119 128 100     SPACE eurjchem-119 128 101 it it PRON eurjchem-119 128 102     SPACE eurjchem-119 128 103 never never ADV eurjchem-119 128 104     SPACE eurjchem-119 128 105 mixes mix VERB eurjchem-119 128 106     SPACE eurjchem-119 128 107 with with ADP eurjchem-119 128 108     SPACE eurjchem-119 128 109 single single ADJ eurjchem-119 128 110     SPACE eurjchem-119 128 111 excitations excitation NOUN eurjchem-119 128 112 . . PUNCT eurjchem-119 128 113     SPACE eurjchem-119 129 1 the the DET eurjchem-119 129 2     SPACE eurjchem-119 129 3 perturbative perturbative ADJ eurjchem-119 129 4     SPACE eurjchem-119 129 5 treatment treatment NOUN eurjchem-119 129 6     SPACE eurjchem-119 129 7 can can AUX eurjchem-119 129 8     SPACE eurjchem-119 129 9 be be AUX eurjchem-119 129 10     SPACE eurjchem-119 129 11 further far ADV eurjchem-119 129 12     SPACE eurjchem-119 129 13 extended extend VERB eurjchem-119 129 14     SPACE eurjchem-119 129 15 to to ADP eurjchem-119 129 16     SPACE eurjchem-119 129 17 the the DET eurjchem-119 129 18     SPACE eurjchem-119 129 19 third third ADJ eurjchem-119 129 20     SPACE eurjchem-119 129 21 order order NOUN eurjchem-119 129 22 , , PUNCT eurjchem-119 129 23     SPACE eurjchem-119 129 24 which which PRON eurjchem-119 129 25     SPACE eurjchem-119 129 26 results result VERB eurjchem-119 129 27     SPACE eurjchem-119 129 28 in in ADP eurjchem-119 129 29     SPACE eurjchem-119 129 30 corrections correction NOUN eurjchem-119 129 31     SPACE eurjchem-119 129 32 to to ADP eurjchem-119 129 33     SPACE eurjchem-119 129 34 the the DET eurjchem-119 129 35     SPACE eurjchem-119 129 36 states state NOUN eurjchem-119 129 37     SPACE eurjchem-119 129 38 and and CCONJ eurjchem-119 129 39     SPACE eurjchem-119 129 40 leads lead VERB eurjchem-119 129 41     SPACE eurjchem-119 129 42 to to ADP eurjchem-119 129 43     SPACE eurjchem-119 129 44 the the DET eurjchem-119 129 45     SPACE eurjchem-119 129 46 mixing mixing NOUN eurjchem-119 129 47     SPACE eurjchem-119 129 48 of of ADP eurjchem-119 129 49     SPACE eurjchem-119 129 50 single single ADJ eurjchem-119 129 51 , , PUNCT eurjchem-119 129 52     SPACE eurjchem-119 129 53 double double ADJ eurjchem-119 129 54     SPACE eurjchem-119 129 55 and and CCONJ eurjchem-119 129 56     SPACE eurjchem-119 129 57 triple triple ADJ eurjchem-119 129 58     SPACE eurjchem-119 129 59 excitations excitation NOUN eurjchem-119 129 60     SPACE eurjchem-119 129 61 within within ADP eurjchem-119 129 62     SPACE eurjchem-119 129 63 td‐dft td‐dft NOUN eurjchem-119 129 64     SPACE eurjchem-119 129 65 formalism formalism NOUN eurjchem-119 129 66     SPACE eurjchem-119 129 67 ( ( PUNCT eurjchem-119 129 68 eq eq NOUN eurjchem-119 129 69 . . PROPN eurjchem-119 129 70     SPACE eurjchem-119 129 71 g5‐g7 g5‐g7 NOUN eurjchem-119 129 72     SPACE eurjchem-119 129 73 in in ADP eurjchem-119 129 74     SPACE eurjchem-119 129 75 ref ref NOUN eurjchem-119 129 76 . . PUNCT eurjchem-119 129 77     SPACE eurjchem-119 130 1 [ [ X eurjchem-119 130 2 75 75 NUM eurjchem-119 130 3 ] ] PUNCT eurjchem-119 130 4 ): ): PUNCT eurjchem-119 130 5         SPACE eurjchem-119 130 6 , , PUNCT eurjchem-119 130 7 ! ! PUNCT eurjchem-119 130 8 3 3 NUM eurjchem-119 130 9 1 1 NUM eurjchem-119 130 10 0 0 NUM eurjchem-119 130 11 0 0 NUM eurjchem-119 130 12 ††† ††† NOUN eurjchem-119 130 13 0 0 NUM eurjchem-119 130 14 ) ) PUNCT eurjchem-119 130 15 0 0 NUM eurjchem-119 130 16 ( ( PUNCT eurjchem-119 130 17   X eurjchem-119 130 18   VERB eurjchem-119 130 19   PROPN eurjchem-119 130 20   NOUN eurjchem-119 130 21   ADJ eurjchem-119 130 22   PROPN eurjchem-119 130 23   NOUN eurjchem-119 130 24   NOUN eurjchem-119 130 25   VERB eurjchem-119 130 26 gaaa gaaa NOUN eurjchem-119 130 27 v v ADP eurjchem-119 130 28 g g PROPN eurjchem-119 130 29                                                   SPACE eurjchem-119 130 30 ( ( PUNCT eurjchem-119 130 31 11 11 NUM eurjchem-119 130 32 ) ) PUNCT eurjchem-119 130 33         SPACE eurjchem-119 130 34 , , PUNCT eurjchem-119 130 35 ! ! PUNCT eurjchem-119 130 36 2 2 NUM eurjchem-119 131 1 1 1 NUM eurjchem-119 131 2 0 0 NUM eurjchem-119 131 3 0 0 NUM eurjchem-119 131 4 †† †† ADP eurjchem-119 131 5 0 0 NUM eurjchem-119 131 6 †)1 †)1 NOUN eurjchem-119 131 7 ( ( PUNCT eurjchem-119 131 8   X eurjchem-119 131 9   X eurjchem-119 131 10   NUM eurjchem-119 131 11   ADP eurjchem-119 131 12   ADJ eurjchem-119 131 13   NOUN eurjchem-119 131 14   VERB eurjchem-119 131 15   NOUN eurjchem-119 131 16   NOUN eurjchem-119 131 17   ADJ eurjchem-119 131 18 gaa gaa PROPN eurjchem-119 131 19 v v PROPN eurjchem-119 131 20 ga ga PROPN eurjchem-119 131 21                                             SPACE eurjchem-119 131 22 ( ( PUNCT eurjchem-119 131 23 12 12 NUM eurjchem-119 131 24 ) ) PUNCT eurjchem-119 131 25             SPACE eurjchem-119 131 26 , , PUNCT eurjchem-119 131 27 ! ! PUNCT eurjchem-119 131 28 2 2 NUM eurjchem-119 131 29 1 1 NUM eurjchem-119 131 30 2 2 NUM eurjchem-119 131 31 ! ! SYM eurjchem-119 131 32 2 2 NUM eurjchem-119 131 33 1 1 NUM eurjchem-119 131 34 0 0 NUM eurjchem-119 131 35 0 0 NUM eurjchem-119 132 1 †††† †††† ADJ eurjchem-119 132 2 0 0 NUM eurjchem-119 132 3 0 0 NUM eurjchem-119 132 4 † † X eurjchem-119 132 5 0 0 NUM eurjchem-119 132 6 ††)2 ††)2 PROPN eurjchem-119 132 7 ( ( PUNCT eurjchem-119 132 8   X eurjchem-119 132 9   X eurjchem-119 133 1   PROPN eurjchem-119 133 2   PROPN eurjchem-119 134 1   PROPN eurjchem-119 135 1   PROPN eurjchem-119 135 2   PROPN eurjchem-119 135 3   PROPN eurjchem-119 135 4   NOUN eurjchem-119 136 1   PROPN eurjchem-119 136 2   PROPN eurjchem-119 136 3   PROPN eurjchem-119 137 1   PROPN eurjchem-119 137 2   NOUN eurjchem-119 137 3   NOUN eurjchem-119 137 4   VERB eurjchem-119 137 5   ADP eurjchem-119 137 6   ADV eurjchem-119 137 7   X eurjchem-119 137 8   ADV eurjchem-119 137 9   VERB eurjchem-119 137 10   ADP eurjchem-119 137 11   INTJ eurjchem-119 137 12   X eurjchem-119 137 13   PROPN eurjchem-119 137 14   PROPN eurjchem-119 137 15   PROPN eurjchem-119 137 16   NOUN eurjchem-119 137 17   X eurjchem-119 137 18   PRON eurjchem-119 137 19   PROPN eurjchem-119 137 20   PROPN eurjchem-119 137 21 gaaa gaaa PROPN eurjchem-119 137 22 v v ADP eurjchem-119 137 23 a a DET eurjchem-119 137 24 v v PROPN eurjchem-119 137 25 ga ga PROPN eurjchem-119 137 26 v v NOUN eurjchem-119 137 27 gaa gaa PROPN eurjchem-119 137 28                 SPACE eurjchem-119 137 29 ( ( PUNCT eurjchem-119 137 30 13 13 NUM eurjchem-119 137 31 ) ) PUNCT eurjchem-119 137 32         SPACE eurjchem-119 137 33 where where SCONJ eurjchem-119 137 34     SPACE eurjchem-119 137 35 0 0 NUM eurjchem-119 137 36 g g NOUN eurjchem-119 137 37 , , PUNCT eurjchem-119 137 38     SPACE eurjchem-119 137 39 0 0 NUM eurjchem-119 137 40 † † NOUN eurjchem-119 137 41 ga ga NOUN eurjchem-119 137 42 , , PUNCT eurjchem-119 137 43     SPACE eurjchem-119 137 44 0 0 NUM eurjchem-119 137 45 †† †† ADP eurjchem-119 137 46 gaa gaa PROPN eurjchem-119 137 47   X eurjchem-119 137 48 , , PUNCT eurjchem-119 137 49     SPACE eurjchem-119 137 50 and and CCONJ eurjchem-119 137 51     SPACE eurjchem-119 137 52 0 0 NUM eurjchem-119 137 53 ††† ††† NOUN eurjchem-119 137 54 gaaa gaaa PROPN eurjchem-119 137 55   NOUN eurjchem-119 137 56     SPACE eurjchem-119 137 57 stand stand NOUN eurjchem-119 137 58     SPACE eurjchem-119 137 59 for for ADP eurjchem-119 137 60     SPACE eurjchem-119 137 61 the the DET eurjchem-119 137 62     SPACE eurjchem-119 137 63 ground ground NOUN eurjchem-119 137 64 , , PUNCT eurjchem-119 137 65     SPACE eurjchem-119 137 66 single single ADJ eurjchem-119 137 67 , , PUNCT eurjchem-119 137 68     SPACE eurjchem-119 137 69 double double ADJ eurjchem-119 137 70 , , PUNCT eurjchem-119 137 71     SPACE eurjchem-119 137 72 and and CCONJ eurjchem-119 137 73     SPACE eurjchem-119 137 74 triple triple ADJ eurjchem-119 137 75     SPACE eurjchem-119 137 76 excited excited ADJ eurjchem-119 137 77     SPACE eurjchem-119 137 78 states state NOUN eurjchem-119 137 79     SPACE eurjchem-119 137 80 of of ADP eurjchem-119 137 81     SPACE eurjchem-119 137 82 the the DET eurjchem-119 137 83     SPACE eurjchem-119 137 84 uncoupled uncoupled ADJ eurjchem-119 137 85     SPACE eurjchem-119 137 86 system system NOUN eurjchem-119 137 87 , , PUNCT eurjchem-119 137 88     SPACE eurjchem-119 137 89 respectively respectively ADV eurjchem-119 137 90 . . PUNCT eurjchem-119 137 91     SPACE eurjchem-119 137 92 an an DET eurjchem-119 137 93     SPACE eurjchem-119 137 94 alternative alternative ADJ eurjchem-119 137 95     SPACE eurjchem-119 137 96 perturbative perturbative ADJ eurjchem-119 137 97     SPACE eurjchem-119 137 98 corrections correction NOUN eurjchem-119 137 99     SPACE eurjchem-119 137 100 to to ADP eurjchem-119 137 101     SPACE eurjchem-119 137 102 the the DET eurjchem-119 137 103     SPACE eurjchem-119 137 104 lr‐dft lr‐dft NOUN eurjchem-119 137 105     SPACE eurjchem-119 137 106 excitation excitation NOUN eurjchem-119 137 107     SPACE eurjchem-119 137 108 energies energy NOUN eurjchem-119 137 109     SPACE eurjchem-119 137 110 were be AUX eurjchem-119 137 111     SPACE eurjchem-119 137 112 proposed propose VERB eurjchem-119 137 113     SPACE eurjchem-119 137 114 recently recently ADV eurjchem-119 137 115     SPACE eurjchem-119 137 116 by by ADP eurjchem-119 137 117     SPACE eurjchem-119 137 118 ziegler ziegler PROPN eurjchem-119 137 119     SPACE eurjchem-119 137 120 et et PROPN eurjchem-119 137 121     SPACE eurjchem-119 137 122 al al PROPN eurjchem-119 137 123 . . PROPN eurjchem-119 137 124     SPACE eurjchem-119 138 1 [ [ X eurjchem-119 138 2 76,77 76,77 NOUN eurjchem-119 138 3 ] ] X eurjchem-119 138 4 . . PUNCT eurjchem-119 138 5     SPACE eurjchem-119 139 1 double double ADJ eurjchem-119 139 2     SPACE eurjchem-119 139 3 excited excite VERB eurjchem-119 139 4     SPACE eurjchem-119 139 5 states state NOUN eurjchem-119 139 6     SPACE eurjchem-119 139 7 do do AUX eurjchem-119 139 8     SPACE eurjchem-119 139 9 not not PART eurjchem-119 139 10     SPACE eurjchem-119 139 11 appear appear VERB eurjchem-119 139 12     SPACE eurjchem-119 139 13 when when SCONJ eurjchem-119 139 14     SPACE eurjchem-119 139 15 tda tda NOUN eurjchem-119 139 16     SPACE eurjchem-119 139 17 is be AUX eurjchem-119 139 18     SPACE eurjchem-119 139 19 invoked invoke VERB eurjchem-119 139 20 , , PUNCT eurjchem-119 139 21     SPACE eurjchem-119 139 22 and and CCONJ eurjchem-119 139 23     SPACE eurjchem-119 139 24 exchange‐correlation exchange‐correlation NOUN eurjchem-119 139 25     SPACE eurjchem-119 139 26 coupling coupling NOUN eurjchem-119 139 27     SPACE eurjchem-119 139 28 terms term NOUN eurjchem-119 139 29     SPACE eurjchem-119 139 30 vαβ­γ vαβ­γ NUM eurjchem-119 139 31     SPACE eurjchem-119 139 32 vanish vanish NOUN eurjchem-119 139 33 . . PUNCT eurjchem-119 139 34     SPACE eurjchem-119 140 1 as as ADP eurjchem-119 140 2     SPACE eurjchem-119 140 3 a a DET eurjchem-119 140 4     SPACE eurjchem-119 140 5 result result NOUN eurjchem-119 140 6 , , PUNCT eurjchem-119 140 7     SPACE eurjchem-119 140 8 state‐to‐state state‐to‐state PROPN eurjchem-119 140 9     SPACE eurjchem-119 140 10 transition transition NOUN eurjchem-119 140 11     SPACE eurjchem-119 140 12 dipoles dipole NOUN eurjchem-119 140 13     SPACE eurjchem-119 140 14 coincide coincide NOUN eurjchem-119 140 15     SPACE eurjchem-119 140 16 with with ADP eurjchem-119 140 17     SPACE eurjchem-119 140 18 the the DET eurjchem-119 140 19     SPACE eurjchem-119 140 20 ones one NOUN eurjchem-119 140 21     SPACE eurjchem-119 140 22 obtained obtain VERB eurjchem-119 140 23     SPACE eurjchem-119 140 24 in in ADP eurjchem-119 140 25     SPACE eurjchem-119 140 26 the the DET eurjchem-119 140 27     SPACE eurjchem-119 140 28 cis cis NOUN eurjchem-119 140 29     SPACE eurjchem-119 140 30 method method NOUN eurjchem-119 140 31 , , PUNCT eurjchem-119 140 32     SPACE eurjchem-119 140 33 defined define VERB eurjchem-119 140 34     SPACE eurjchem-119 140 35 by by ADP eurjchem-119 140 36     SPACE eurjchem-119 140 37 the the DET eurjchem-119 140 38     SPACE eurjchem-119 140 39 first first ADJ eurjchem-119 140 40     SPACE eurjchem-119 140 41 term term NOUN eurjchem-119 140 42     SPACE eurjchem-119 140 43 of of ADP eurjchem-119 140 44     SPACE eurjchem-119 140 45 eq eq NOUN eurjchem-119 140 46 . . PROPN eurjchem-119 140 47     SPACE eurjchem-119 140 48 ( ( PUNCT eurjchem-119 140 49 10 10 NUM eurjchem-119 140 50 ) ) PUNCT eurjchem-119 140 51 . . PUNCT eurjchem-119 140 52     SPACE eurjchem-119 141 1 recently recently ADV eurjchem-119 141 2     SPACE eurjchem-119 141 3 we we PRON eurjchem-119 141 4     SPACE eurjchem-119 141 5 suggested suggest VERB eurjchem-119 141 6     SPACE eurjchem-119 141 7 [ [ X eurjchem-119 141 8 100 100 NUM eurjchem-119 141 9 ] ] PUNCT eurjchem-119 141 10     SPACE eurjchem-119 141 11 to to PART eurjchem-119 141 12     SPACE eurjchem-119 141 13 apply apply VERB eurjchem-119 141 14     SPACE eurjchem-119 141 15 tamm‐dancoff tamm‐dancoff ADP eurjchem-119 141 16     SPACE eurjchem-119 141 17 approximation approximation NOUN eurjchem-119 141 18     SPACE eurjchem-119 141 19 and and CCONJ eurjchem-119 141 20     SPACE eurjchem-119 141 21 annihilate annihilate VERB eurjchem-119 141 22     SPACE eurjchem-119 141 23 y y NOUN eurjchem-119 141 24     SPACE eurjchem-119 141 25 component component NOUN eurjchem-119 141 26     SPACE eurjchem-119 141 27 of of ADP eurjchem-119 141 28     SPACE eurjchem-119 141 29 transition transition NOUN eurjchem-119 141 30     SPACE eurjchem-119 141 31 density density NOUN eurjchem-119 141 32     SPACE eurjchem-119 141 33 a a DET eurjchem-119 141 34     SPACE eurjchem-119 141 35 posteriori posteriori NOUN eurjchem-119 141 36 , , PUNCT eurjchem-119 141 37     SPACE eurjchem-119 141 38 after after ADP eurjchem-119 141 39     SPACE eurjchem-119 141 40 lr lr NOUN eurjchem-119 141 41     SPACE eurjchem-119 141 42 equation equation NOUN eurjchem-119 141 43     SPACE eurjchem-119 141 44 had have AUX eurjchem-119 141 45     SPACE eurjchem-119 141 46 been be AUX eurjchem-119 141 47     SPACE eurjchem-119 141 48 solved solve VERB eurjchem-119 141 49 . . PUNCT eurjchem-119 141 50     SPACE eurjchem-119 142 1 thus thus ADV eurjchem-119 142 2 , , PUNCT eurjchem-119 142 3     SPACE eurjchem-119 142 4 excitation excitation NOUN eurjchem-119 142 5     SPACE eurjchem-119 142 6 energies energy NOUN eurjchem-119 142 7     SPACE eurjchem-119 142 8 and and CCONJ eurjchem-119 142 9     SPACE eurjchem-119 142 10 ground ground NOUN eurjchem-119 142 11     SPACE eurjchem-119 142 12 to to PART eurjchem-119 142 13     SPACE eurjchem-119 142 14 excited excited ADJ eurjchem-119 142 15     SPACE eurjchem-119 142 16 transition transition NOUN eurjchem-119 142 17     SPACE eurjchem-119 142 18 dipoles dipole NOUN eurjchem-119 142 19     SPACE eurjchem-119 142 20 remain remain VERB eurjchem-119 142 21     SPACE eurjchem-119 142 22 unaffected unaffected ADJ eurjchem-119 142 23 , , PUNCT eurjchem-119 142 24     SPACE eurjchem-119 142 25 while while SCONJ eurjchem-119 142 26     SPACE eurjchem-119 142 27 cis cis NOUN eurjchem-119 142 28     SPACE eurjchem-119 142 29 formulas formula NOUN eurjchem-119 142 30     SPACE eurjchem-119 142 31 are be AUX eurjchem-119 142 32     SPACE eurjchem-119 142 33 applied apply VERB eurjchem-119 142 34     SPACE eurjchem-119 142 35 to to PART eurjchem-119 142 36     SPACE eurjchem-119 142 37 calculate calculate VERB eurjchem-119 142 38     SPACE eurjchem-119 142 39 146 146 NUM eurjchem-119 142 40     SPACE eurjchem-119 142 41 masunov masunov NOUN eurjchem-119 142 42     SPACE eurjchem-119 142 43 and and CCONJ eurjchem-119 142 44     SPACE eurjchem-119 142 45 mikhailov mikhailov PROPN eurjchem-119 142 46     SPACE eurjchem-119 142 47 / / SYM eurjchem-119 142 48     SPACE eurjchem-119 142 49 european european ADJ eurjchem-119 142 50     SPACE eurjchem-119 142 51 journal journal NOUN eurjchem-119 142 52     SPACE eurjchem-119 142 53 of of ADP eurjchem-119 142 54     SPACE eurjchem-119 142 55 chemistry chemistry NOUN eurjchem-119 142 56     SPACE eurjchem-119 142 57 1 1 NUM eurjchem-119 142 58     SPACE eurjchem-119 142 59 ( ( PUNCT eurjchem-119 142 60 2 2 NUM eurjchem-119 142 61 ) ) PUNCT eurjchem-119 142 62     SPACE eurjchem-119 142 63 ( ( PUNCT eurjchem-119 142 64 2010 2010 NUM eurjchem-119 142 65 ) ) PUNCT eurjchem-119 142 66     SPACE eurjchem-119 143 1 142­161 142­161 NUM eurjchem-119 143 2         SPACE eurjchem-119 143 3 state‐to‐state state‐to‐state PROPN eurjchem-119 143 4     SPACE eurjchem-119 143 5 transition transition NOUN eurjchem-119 143 6     SPACE eurjchem-119 143 7 dipoles dipole NOUN eurjchem-119 143 8     SPACE eurjchem-119 143 9 and and CCONJ eurjchem-119 143 10     SPACE eurjchem-119 143 11 differences difference NOUN eurjchem-119 143 12     SPACE eurjchem-119 143 13   NOUN eurjchem-119 143 14     SPACE eurjchem-119 143 15 between between ADP eurjchem-119 143 16     SPACE eurjchem-119 143 17 the the DET eurjchem-119 143 18     SPACE eurjchem-119 143 19 permanent permanent ADJ eurjchem-119 143 20     SPACE eurjchem-119 143 21 excited excited ADJ eurjchem-119 143 22     SPACE eurjchem-119 143 23 and and CCONJ eurjchem-119 143 24     SPACE eurjchem-119 143 25 ground ground NOUN eurjchem-119 143 26     SPACE eurjchem-119 143 27 state state NOUN eurjchem-119 143 28     SPACE eurjchem-119 143 29 dipole dipole NOUN eurjchem-119 143 30     SPACE eurjchem-119 143 31 moments moment NOUN eurjchem-119 143 32 : : PUNCT eurjchem-119 143 33           SPACE eurjchem-119 143 34 ) ) PUNCT eurjchem-119 143 35 ) ) PUNCT eurjchem-119 143 36 2 2 NUM eurjchem-119 143 37 ( ( PUNCT eurjchem-119 143 38 ( ( PUNCT eurjchem-119 143 39 , , PUNCT eurjchem-119 143 40   NOUN eurjchem-119 143 41   NOUN eurjchem-119 143 42   PROPN eurjchem-119 143 43 itr itr NOUN eurjchem-119 143 44 ; ; PUNCT eurjchem-119 143 45 ) ) PUNCT eurjchem-119 143 46 ) ) PUNCT eurjchem-119 143 47 2 2 NUM eurjchem-119 143 48 ( ( PUNCT eurjchem-119 143 49 ( ( PUNCT eurjchem-119 143 50   X eurjchem-119 143 51   PROPN eurjchem-119 143 52   PROPN eurjchem-119 143 53 itr itr NOUN eurjchem-119 143 54 ; ; PUNCT eurjchem-119 143 55     SPACE eurjchem-119 143 56   PROPN eurjchem-119 143 57   PROPN eurjchem-119 143 58   X eurjchem-119 143 59   NOUN eurjchem-119 143 60   VERB eurjchem-119 143 61   NOUN eurjchem-119 144 1   NUM eurjchem-119 144 2 0 0 NUM eurjchem-119 144 3 x x SYM eurjchem-119 144 4   NOUN eurjchem-119 144 5               SPACE eurjchem-119 144 6 ( ( PUNCT eurjchem-119 144 7 14 14 NUM eurjchem-119 144 8 ) ) PUNCT eurjchem-119 144 9     SPACE eurjchem-119 144 10 in in ADP eurjchem-119 144 11     SPACE eurjchem-119 144 12 addition addition NOUN eurjchem-119 144 13 , , PUNCT eurjchem-119 144 14     SPACE eurjchem-119 144 15 the the DET eurjchem-119 144 16     SPACE eurjchem-119 144 17 double double ADJ eurjchem-119 144 18     SPACE eurjchem-119 144 19 excited excited ADJ eurjchem-119 144 20     SPACE eurjchem-119 144 21 states state NOUN eurjchem-119 144 22     SPACE eurjchem-119 144 23   ADJ eurjchem-119 144 24     SPACE eurjchem-119 144 25 are be AUX eurjchem-119 144 26     SPACE eurjchem-119 144 27 introduced introduce VERB eurjchem-119 144 28     SPACE eurjchem-119 144 29 with with ADP eurjchem-119 144 30     SPACE eurjchem-119 144 31 the the DET eurjchem-119 144 32     SPACE eurjchem-119 144 33 following follow VERB eurjchem-119 144 34     SPACE eurjchem-119 144 35 excitation excitation NOUN eurjchem-119 144 36     SPACE eurjchem-119 144 37 energies energy NOUN eurjchem-119 144 38     SPACE eurjchem-119 144 39 and and CCONJ eurjchem-119 144 40     SPACE eurjchem-119 144 41 transition transition NOUN eurjchem-119 144 42     SPACE eurjchem-119 144 43 dipoles dipole NOUN eurjchem-119 144 44 : : PUNCT eurjchem-119 144 45         SPACE eurjchem-119 144 46   PROPN eurjchem-119 144 47   PROPN eurjchem-119 144 48 ; ; PUNCT eurjchem-119 144 49 ) ) PUNCT eurjchem-119 144 50 ) ) PUNCT eurjchem-119 145 1 2((,0 2((,0 NUM eurjchem-119 145 2   NOUN eurjchem-119 145 3   NOUN eurjchem-119 145 4   ADJ eurjchem-119 145 5 itr itr NOUN eurjchem-119 145 6 ; ; PUNCT eurjchem-119 145 7         SPACE eurjchem-119 145 8   NOUN eurjchem-119 145 9   ADP eurjchem-119 145 10   NUM eurjchem-119 145 11 , , PUNCT eurjchem-119 145 12 ; ; PUNCT eurjchem-119 145 13     SPACE eurjchem-119 145 14 0 0 NUM eurjchem-119 145 15 , , PUNCT eurjchem-119 145 16   PROPN eurjchem-119 145 17                                                                                                                                         SPACE eurjchem-119 145 18 ( ( PUNCT eurjchem-119 145 19 15 15 NUM eurjchem-119 145 20 ) ) PUNCT eurjchem-119 145 21         SPACE eurjchem-119 145 22 we we PRON eurjchem-119 145 23     SPACE eurjchem-119 145 24 called call VERB eurjchem-119 145 25     SPACE eurjchem-119 145 26 this this DET eurjchem-119 145 27     SPACE eurjchem-119 145 28 scheme scheme NOUN eurjchem-119 145 29     SPACE eurjchem-119 145 30 a a DET eurjchem-119 145 31     SPACE eurjchem-119 145 32 posteriori posteriori NOUN eurjchem-119 145 33     SPACE eurjchem-119 145 34 tamm‐dancoff tamm‐dancoff ADV eurjchem-119 145 35     SPACE eurjchem-119 145 36 ( ( PUNCT eurjchem-119 145 37 atda atda NOUN eurjchem-119 145 38 ) ) PUNCT eurjchem-119 145 39     SPACE eurjchem-119 145 40 approximation approximation NOUN eurjchem-119 145 41     SPACE eurjchem-119 146 1 [ [ X eurjchem-119 146 2 100 100 NUM eurjchem-119 146 3 ] ] PUNCT eurjchem-119 146 4 ; ; PUNCT eurjchem-119 146 5     SPACE eurjchem-119 146 6 it it PRON eurjchem-119 146 7     SPACE eurjchem-119 146 8 is be AUX eurjchem-119 146 9     SPACE eurjchem-119 146 10 intermediate intermediate ADJ eurjchem-119 146 11     SPACE eurjchem-119 146 12 between between ADP eurjchem-119 146 13     SPACE eurjchem-119 146 14 tda tda NOUN eurjchem-119 146 15     SPACE eurjchem-119 146 16 and and CCONJ eurjchem-119 146 17     SPACE eurjchem-119 146 18 full full ADJ eurjchem-119 146 19     SPACE eurjchem-119 146 20 second second ADJ eurjchem-119 146 21     SPACE eurjchem-119 146 22 order order NOUN eurjchem-119 146 23     SPACE eurjchem-119 146 24 td‐dft td‐dft NOUN eurjchem-119 146 25 . . PUNCT eurjchem-119 146 26     SPACE eurjchem-119 146 27 atda atda NOUN eurjchem-119 146 28     SPACE eurjchem-119 146 29 allows allow VERB eurjchem-119 146 30     SPACE eurjchem-119 146 31 to to PART eurjchem-119 146 32     SPACE eurjchem-119 146 33 calculate calculate VERB eurjchem-119 146 34     SPACE eurjchem-119 146 35 second second ADJ eurjchem-119 146 36     SPACE eurjchem-119 146 37 order order NOUN eurjchem-119 146 38     SPACE eurjchem-119 146 39 properties property NOUN eurjchem-119 146 40     SPACE eurjchem-119 146 41 without without ADP eurjchem-119 146 42     SPACE eurjchem-119 146 43 solving solve VERB eurjchem-119 146 44     SPACE eurjchem-119 146 45 equations equation NOUN eurjchem-119 146 46     SPACE eurjchem-119 146 47 of of ADP eurjchem-119 146 48     SPACE eurjchem-119 146 49 the the DET eurjchem-119 146 50     SPACE eurjchem-119 146 51 full full ADJ eurjchem-119 146 52     SPACE eurjchem-119 146 53 qr‐dft qr‐dft PROPN eurjchem-119 146 54 , , PUNCT eurjchem-119 146 55     SPACE eurjchem-119 146 56 using use VERB eurjchem-119 146 57     SPACE eurjchem-119 146 58 a a DET eurjchem-119 146 59     SPACE eurjchem-119 146 60 simple simple ADJ eurjchem-119 146 61     SPACE eurjchem-119 146 62 modification modification NOUN eurjchem-119 146 63     SPACE eurjchem-119 146 64 to to ADP eurjchem-119 146 65     SPACE eurjchem-119 146 66 existing exist VERB eurjchem-119 146 67     SPACE eurjchem-119 146 68 lr lr NOUN eurjchem-119 146 69     SPACE eurjchem-119 146 70 codes code NOUN eurjchem-119 146 71 . . PUNCT eurjchem-119 146 72     SPACE eurjchem-119 147 1 unlike unlike ADP eurjchem-119 147 2     SPACE eurjchem-119 147 3 qr‐dft qr‐dft PROPN eurjchem-119 147 4 , , PUNCT eurjchem-119 147 5     SPACE eurjchem-119 147 6 atda atda NOUN eurjchem-119 147 7     SPACE eurjchem-119 147 8 inherits inherit VERB eurjchem-119 147 9     SPACE eurjchem-119 147 10 double double ADJ eurjchem-119 147 11     SPACE eurjchem-119 147 12 excited excited ADJ eurjchem-119 147 13     SPACE eurjchem-119 147 14 states state NOUN eurjchem-119 147 15     SPACE eurjchem-119 147 16 from from ADP eurjchem-119 147 17     SPACE eurjchem-119 147 18 second second ADJ eurjchem-119 147 19     SPACE eurjchem-119 147 20 order order NOUN eurjchem-119 147 21     SPACE eurjchem-119 147 22 ceo ceo NOUN eurjchem-119 147 23     SPACE eurjchem-119 147 24 formalism formalism NOUN eurjchem-119 147 25 . . PUNCT eurjchem-119 147 26     SPACE eurjchem-119 148 1 in in ADP eurjchem-119 148 2     SPACE eurjchem-119 148 3 the the DET eurjchem-119 148 4     SPACE eurjchem-119 148 5 subsections subsection NOUN eurjchem-119 148 6     SPACE eurjchem-119 148 7 2.2‐2.3 2.2‐2.3 NUM eurjchem-119 148 8     SPACE eurjchem-119 148 9 we we PRON eurjchem-119 148 10     SPACE eurjchem-119 148 11 demonstrate demonstrate VERB eurjchem-119 148 12     SPACE eurjchem-119 148 13 accuracy accuracy NOUN eurjchem-119 148 14     SPACE eurjchem-119 148 15 of of ADP eurjchem-119 148 16     SPACE eurjchem-119 148 17 atda atda NOUN eurjchem-119 148 18     SPACE eurjchem-119 148 19 in in ADP eurjchem-119 148 20     SPACE eurjchem-119 148 21 calculation calculation NOUN eurjchem-119 148 22     SPACE eurjchem-119 148 23 of of ADP eurjchem-119 148 24     SPACE eurjchem-119 148 25 transition transition NOUN eurjchem-119 148 26     SPACE eurjchem-119 148 27 dipoles dipole NOUN eurjchem-119 148 28     SPACE eurjchem-119 148 29 between between ADP eurjchem-119 148 30     SPACE eurjchem-119 148 31 excited excited ADJ eurjchem-119 148 32     SPACE eurjchem-119 148 33 states state NOUN eurjchem-119 148 34     SPACE eurjchem-119 148 35 in in ADP eurjchem-119 148 36     SPACE eurjchem-119 148 37 trans‐butadiene trans‐butadiene NOUN eurjchem-119 148 38 , , PUNCT eurjchem-119 148 39     SPACE eurjchem-119 148 40 as as ADV eurjchem-119 148 41     SPACE eurjchem-119 148 42 well well ADV eurjchem-119 148 43     SPACE eurjchem-119 148 44 as as ADP eurjchem-119 148 45     SPACE eurjchem-119 148 46 permanent permanent ADJ eurjchem-119 148 47     SPACE eurjchem-119 148 48 dipole dipole NOUN eurjchem-119 148 49     SPACE eurjchem-119 148 50 moments moment NOUN eurjchem-119 148 51     SPACE eurjchem-119 148 52 for for ADP eurjchem-119 148 53     SPACE eurjchem-119 148 54 the the DET eurjchem-119 148 55     SPACE eurjchem-119 148 56 excited excited ADJ eurjchem-119 148 57     SPACE eurjchem-119 148 58 states state NOUN eurjchem-119 148 59     SPACE eurjchem-119 148 60 in in ADP eurjchem-119 148 61     SPACE eurjchem-119 148 62 para‐nitroaniline para‐nitroaniline NOUN eurjchem-119 148 63 , , PUNCT eurjchem-119 148 64     SPACE eurjchem-119 148 65 and and CCONJ eurjchem-119 148 66     SPACE eurjchem-119 148 67 compare compare NOUN eurjchem-119 148 68     SPACE eurjchem-119 148 69 the the DET eurjchem-119 148 70     SPACE eurjchem-119 148 71 numerical numerical ADJ eurjchem-119 148 72     SPACE eurjchem-119 148 73 values value NOUN eurjchem-119 148 74     SPACE eurjchem-119 148 75 with with ADP eurjchem-119 148 76     SPACE eurjchem-119 148 77 the the DET eurjchem-119 148 78     SPACE eurjchem-119 148 79 ones one NOUN eurjchem-119 148 80     SPACE eurjchem-119 148 81 obtained obtain VERB eurjchem-119 148 82     SPACE eurjchem-119 148 83 at at ADP eurjchem-119 148 84     SPACE eurjchem-119 148 85 higher high ADJ eurjchem-119 148 86     SPACE eurjchem-119 148 87 theory theory NOUN eurjchem-119 148 88     SPACE eurjchem-119 148 89 levels level NOUN eurjchem-119 148 90 . . PUNCT eurjchem-119 148 91     SPACE eurjchem-119 148 92 comparison comparison NOUN eurjchem-119 148 93     SPACE eurjchem-119 148 94 of of ADP eurjchem-119 148 95     SPACE eurjchem-119 148 96 the the DET eurjchem-119 148 97     SPACE eurjchem-119 148 98 one‐photon one‐photon NOUN eurjchem-119 148 99     SPACE eurjchem-119 148 100 and and CCONJ eurjchem-119 148 101     SPACE eurjchem-119 148 102 two‐photon two‐photon NOUN eurjchem-119 148 103     SPACE eurjchem-119 148 104 absorption absorption NOUN eurjchem-119 148 105     SPACE eurjchem-119 148 106 spectra spectra NOUN eurjchem-119 148 107     SPACE eurjchem-119 148 108 for for ADP eurjchem-119 148 109     SPACE eurjchem-119 148 110 some some DET eurjchem-119 148 111     SPACE eurjchem-119 148 112 chromophores chromophore NOUN eurjchem-119 148 113     SPACE eurjchem-119 148 114 with with ADP eurjchem-119 148 115     SPACE eurjchem-119 148 116 experimental experimental ADJ eurjchem-119 148 117     SPACE eurjchem-119 148 118 data datum NOUN eurjchem-119 148 119 , , PUNCT eurjchem-119 148 120     SPACE eurjchem-119 148 121 made make VERB eurjchem-119 148 122     SPACE eurjchem-119 148 123 in in ADP eurjchem-119 148 124     SPACE eurjchem-119 148 125 the the DET eurjchem-119 148 126     SPACE eurjchem-119 148 127 subsection subsection NOUN eurjchem-119 148 128     SPACE eurjchem-119 148 129 2.4 2.4 NUM eurjchem-119 148 130 , , PUNCT eurjchem-119 148 131     SPACE eurjchem-119 148 132 illustrates illustrate VERB eurjchem-119 148 133     SPACE eurjchem-119 148 134 the the DET eurjchem-119 148 135     SPACE eurjchem-119 148 136 ability ability NOUN eurjchem-119 148 137     SPACE eurjchem-119 148 138 of of ADP eurjchem-119 148 139     SPACE eurjchem-119 148 140 the the DET eurjchem-119 148 141     SPACE eurjchem-119 148 142 atda atda NOUN eurjchem-119 148 143     SPACE eurjchem-119 148 144 to to PART eurjchem-119 148 145     SPACE eurjchem-119 148 146 reproduce reproduce VERB eurjchem-119 148 147     SPACE eurjchem-119 148 148 optical optical ADJ eurjchem-119 148 149     SPACE eurjchem-119 148 150 properties property NOUN eurjchem-119 148 151     SPACE eurjchem-119 148 152 with with ADP eurjchem-119 148 153     SPACE eurjchem-119 148 154 a a DET eurjchem-119 148 155     SPACE eurjchem-119 148 156 good good ADJ eurjchem-119 148 157     SPACE eurjchem-119 148 158 accuracy accuracy NOUN eurjchem-119 148 159 . . PUNCT eurjchem-119 148 160         SPACE eurjchem-119 149 1 2.2 2.2 NUM eurjchem-119 149 2 . . PUNCT eurjchem-119 149 3     SPACE eurjchem-119 149 4 benchmarking benchmarke VERB eurjchem-119 149 5     SPACE eurjchem-119 149 6 atda atda NOUN eurjchem-119 149 7     SPACE eurjchem-119 149 8 study study NOUN eurjchem-119 149 9     SPACE eurjchem-119 149 10 of of ADP eurjchem-119 149 11     SPACE eurjchem-119 149 12 the the DET eurjchem-119 149 13     SPACE eurjchem-119 149 14 transition transition NOUN eurjchem-119 149 15     SPACE eurjchem-119 149 16 dipole dipole NOUN eurjchem-119 149 17     SPACE eurjchem-119 149 18 moments moment NOUN eurjchem-119 149 19       SPACE eurjchem-119 149 20 conjugated conjugated ADJ eurjchem-119 149 21     SPACE eurjchem-119 149 22 hydrocarbons hydrocarbon NOUN eurjchem-119 149 23     SPACE eurjchem-119 149 24 ( ( PUNCT eurjchem-119 149 25 also also ADV eurjchem-119 149 26     SPACE eurjchem-119 149 27 known know VERB eurjchem-119 149 28     SPACE eurjchem-119 149 29 as as ADP eurjchem-119 149 30     SPACE eurjchem-119 149 31 polyenes polyene NOUN eurjchem-119 149 32 ) ) PUNCT eurjchem-119 149 33     SPACE eurjchem-119 149 34 and and CCONJ eurjchem-119 149 35     SPACE eurjchem-119 149 36 their their PRON eurjchem-119 149 37     SPACE eurjchem-119 149 38 derivatives derivative NOUN eurjchem-119 149 39     SPACE eurjchem-119 149 40 present present ADJ eurjchem-119 149 41     SPACE eurjchem-119 149 42 an an DET eurjchem-119 149 43     SPACE eurjchem-119 149 44 important important ADJ eurjchem-119 149 45     SPACE eurjchem-119 149 46 class class NOUN eurjchem-119 149 47     SPACE eurjchem-119 149 48 of of ADP eurjchem-119 149 49     SPACE eurjchem-119 149 50 compounds compound NOUN eurjchem-119 149 51     SPACE eurjchem-119 149 52 with with ADP eurjchem-119 149 53     SPACE eurjchem-119 149 54 rich rich ADJ eurjchem-119 149 55     SPACE eurjchem-119 149 56 photophysical photophysical NOUN eurjchem-119 149 57     SPACE eurjchem-119 149 58 and and CCONJ eurjchem-119 149 59     SPACE eurjchem-119 149 60 photochemical photochemical ADJ eurjchem-119 149 61     SPACE eurjchem-119 149 62 properties property NOUN eurjchem-119 149 63 . . PUNCT eurjchem-119 149 64     SPACE eurjchem-119 150 1 these these DET eurjchem-119 150 2     SPACE eurjchem-119 150 3 properties property NOUN eurjchem-119 150 4     SPACE eurjchem-119 150 5 originate originate VERB eurjchem-119 150 6     SPACE eurjchem-119 150 7 in in ADP eurjchem-119 150 8     SPACE eurjchem-119 150 9 a a DET eurjchem-119 150 10     SPACE eurjchem-119 150 11 highly highly ADV eurjchem-119 150 12     SPACE eurjchem-119 150 13 polarizable polarizable NOUN eurjchem-119 150 14     SPACE eurjchem-119 150 15 π‐electron π‐electron SYM eurjchem-119 150 16     SPACE eurjchem-119 150 17 system system NOUN eurjchem-119 150 18     SPACE eurjchem-119 150 19 and and CCONJ eurjchem-119 150 20     SPACE eurjchem-119 150 21 find find VERB eurjchem-119 150 22     SPACE eurjchem-119 150 23 a a DET eurjchem-119 150 24     SPACE eurjchem-119 150 25 wide wide ADJ eurjchem-119 150 26     SPACE eurjchem-119 150 27 use use NOUN eurjchem-119 150 28     SPACE eurjchem-119 150 29 in in ADP eurjchem-119 150 30     SPACE eurjchem-119 150 31 organic organic ADJ eurjchem-119 150 32     SPACE eurjchem-119 150 33 electronics electronic NOUN eurjchem-119 150 34     SPACE eurjchem-119 151 1 [ [ X eurjchem-119 151 2 78 78 NUM eurjchem-119 151 3 ] ] SYM eurjchem-119 151 4     SPACE eurjchem-119 151 5 and and CCONJ eurjchem-119 151 6     SPACE eurjchem-119 151 7 photonics photonic NOUN eurjchem-119 151 8     SPACE eurjchem-119 152 1 [ [ X eurjchem-119 152 2 79 79 NUM eurjchem-119 152 3 ] ] SYM eurjchem-119 152 4     SPACE eurjchem-119 152 5 applications application NOUN eurjchem-119 152 6 . . PUNCT eurjchem-119 152 7     SPACE eurjchem-119 153 1 another another DET eurjchem-119 153 2     SPACE eurjchem-119 153 3 reason reason NOUN eurjchem-119 153 4     SPACE eurjchem-119 153 5 for for ADP eurjchem-119 153 6     SPACE eurjchem-119 153 7 interest interest NOUN eurjchem-119 153 8     SPACE eurjchem-119 153 9 in in ADP eurjchem-119 153 10     SPACE eurjchem-119 153 11 electronically electronically ADV eurjchem-119 153 12     SPACE eurjchem-119 153 13 excited excited ADJ eurjchem-119 153 14     SPACE eurjchem-119 153 15 states state NOUN eurjchem-119 153 16     SPACE eurjchem-119 153 17 of of ADP eurjchem-119 153 18     SPACE eurjchem-119 153 19 polyenes polyene NOUN eurjchem-119 153 20     SPACE eurjchem-119 153 21 is be AUX eurjchem-119 153 22     SPACE eurjchem-119 153 23 their their PRON eurjchem-119 153 24     SPACE eurjchem-119 153 25 role role NOUN eurjchem-119 153 26     SPACE eurjchem-119 153 27 in in ADP eurjchem-119 153 28     SPACE eurjchem-119 153 29 biological biological ADJ eurjchem-119 153 30     SPACE eurjchem-119 153 31 processes process NOUN eurjchem-119 153 32     SPACE eurjchem-119 153 33 of of ADP eurjchem-119 153 34     SPACE eurjchem-119 153 35 vision vision NOUN eurjchem-119 153 36     SPACE eurjchem-119 153 37 and and CCONJ eurjchem-119 153 38     SPACE eurjchem-119 153 39 photosynthesis photosynthesis NOUN eurjchem-119 153 40 . . PUNCT eurjchem-119 153 41     SPACE eurjchem-119 154 1 theoretical theoretical ADJ eurjchem-119 154 2     SPACE eurjchem-119 154 3 description description NOUN eurjchem-119 154 4     SPACE eurjchem-119 154 5 of of ADP eurjchem-119 154 6     SPACE eurjchem-119 154 7 electronic electronic ADJ eurjchem-119 154 8     SPACE eurjchem-119 154 9 structure structure NOUN eurjchem-119 154 10     SPACE eurjchem-119 154 11 and and CCONJ eurjchem-119 154 12     SPACE eurjchem-119 154 13 electronic electronic ADJ eurjchem-119 154 14     SPACE eurjchem-119 154 15 excited excite VERB eurjchem-119 154 16     SPACE eurjchem-119 154 17 states state NOUN eurjchem-119 154 18     SPACE eurjchem-119 154 19 in in ADP eurjchem-119 154 20     SPACE eurjchem-119 154 21 conjugated conjugated ADJ eurjchem-119 154 22     SPACE eurjchem-119 154 23 molecules molecule NOUN eurjchem-119 154 24     SPACE eurjchem-119 154 25 plays play VERB eurjchem-119 154 26     SPACE eurjchem-119 154 27 a a DET eurjchem-119 154 28     SPACE eurjchem-119 154 29 critical critical ADJ eurjchem-119 154 30     SPACE eurjchem-119 154 31 role role NOUN eurjchem-119 154 32     SPACE eurjchem-119 154 33 in in ADP eurjchem-119 154 34     SPACE eurjchem-119 154 35 understanding understanding NOUN eurjchem-119 154 36     SPACE eurjchem-119 154 37 the the DET eurjchem-119 154 38     SPACE eurjchem-119 154 39 natural natural ADJ eurjchem-119 154 40     SPACE eurjchem-119 154 41 and and CCONJ eurjchem-119 154 42     SPACE eurjchem-119 154 43 engineered engineer VERB eurjchem-119 154 44     SPACE eurjchem-119 154 45 processes process NOUN eurjchem-119 154 46 , , PUNCT eurjchem-119 154 47     SPACE eurjchem-119 154 48 and and CCONJ eurjchem-119 154 49     SPACE eurjchem-119 154 50 may may AUX eurjchem-119 154 51     SPACE eurjchem-119 154 52 assist assist VERB eurjchem-119 154 53     SPACE eurjchem-119 154 54 in in ADP eurjchem-119 154 55     SPACE eurjchem-119 154 56 the the DET eurjchem-119 154 57     SPACE eurjchem-119 154 58 rational rational ADJ eurjchem-119 154 59     SPACE eurjchem-119 154 60 design design NOUN eurjchem-119 154 61     SPACE eurjchem-119 154 62 of of ADP eurjchem-119 154 63     SPACE eurjchem-119 154 64 the the DET eurjchem-119 154 65     SPACE eurjchem-119 154 66 new new ADJ eurjchem-119 154 67     SPACE eurjchem-119 154 68 materials material NOUN eurjchem-119 154 69     SPACE eurjchem-119 154 70 with with ADP eurjchem-119 154 71     SPACE eurjchem-119 154 72 improved improve VERB eurjchem-119 154 73     SPACE eurjchem-119 154 74 properties property NOUN eurjchem-119 154 75 . . PUNCT eurjchem-119 154 76     SPACE eurjchem-119 155 1 polyenes polyene NOUN eurjchem-119 155 2     SPACE eurjchem-119 155 3 often often ADV eurjchem-119 155 4     SPACE eurjchem-119 155 5 served serve VERB eurjchem-119 155 6     SPACE eurjchem-119 155 7 as as ADP eurjchem-119 155 8     SPACE eurjchem-119 155 9 a a DET eurjchem-119 155 10     SPACE eurjchem-119 155 11 testing testing NOUN eurjchem-119 155 12     SPACE eurjchem-119 155 13 ground ground NOUN eurjchem-119 155 14     SPACE eurjchem-119 155 15 for for ADP eurjchem-119 155 16     SPACE eurjchem-119 155 17 new new ADJ eurjchem-119 155 18     SPACE eurjchem-119 155 19 theoretical theoretical ADJ eurjchem-119 155 20     SPACE eurjchem-119 155 21 methods method NOUN eurjchem-119 155 22 , , PUNCT eurjchem-119 155 23     SPACE eurjchem-119 155 24 and and CCONJ eurjchem-119 155 25     SPACE eurjchem-119 155 26 comprehensive comprehensive ADJ eurjchem-119 155 27     SPACE eurjchem-119 155 28 review review NOUN eurjchem-119 155 29     SPACE eurjchem-119 155 30 of of ADP eurjchem-119 155 31     SPACE eurjchem-119 155 32 the the DET eurjchem-119 155 33     SPACE eurjchem-119 155 34 published publish VERB eurjchem-119 155 35     SPACE eurjchem-119 155 36 results result NOUN eurjchem-119 155 37     SPACE eurjchem-119 155 38 seems seem VERB eurjchem-119 155 39     SPACE eurjchem-119 155 40 to to PART eurjchem-119 155 41     SPACE eurjchem-119 155 42 be be AUX eurjchem-119 155 43     SPACE eurjchem-119 155 44 impossible impossible ADJ eurjchem-119 155 45 . . PUNCT eurjchem-119 155 46     SPACE eurjchem-119 155 47 presently presently ADV eurjchem-119 155 48     SPACE eurjchem-119 155 49 consensus consensus NOUN eurjchem-119 155 50     SPACE eurjchem-119 155 51 is be AUX eurjchem-119 155 52     SPACE eurjchem-119 155 53 reached reach VERB eurjchem-119 155 54     SPACE eurjchem-119 155 55 about about ADP eurjchem-119 155 56     SPACE eurjchem-119 155 57 ordering ordering NOUN eurjchem-119 155 58     SPACE eurjchem-119 155 59 of of ADP eurjchem-119 155 60     SPACE eurjchem-119 155 61 the the DET eurjchem-119 155 62     SPACE eurjchem-119 155 63 lowest low ADJ eurjchem-119 155 64     SPACE eurjchem-119 155 65 excited excited ADJ eurjchem-119 155 66     SPACE eurjchem-119 155 67 states state NOUN eurjchem-119 155 68 , , PUNCT eurjchem-119 155 69     SPACE eurjchem-119 155 70 with with ADP eurjchem-119 155 71     SPACE eurjchem-119 155 72 2ag 2ag ADJ eurjchem-119 155 73     SPACE eurjchem-119 155 74 one one NUM eurjchem-119 155 75     SPACE eurjchem-119 155 76 being be AUX eurjchem-119 155 77     SPACE eurjchem-119 155 78 above above ADP eurjchem-119 155 79     SPACE eurjchem-119 155 80 1bu 1bu NOUN eurjchem-119 155 81     SPACE eurjchem-119 155 82 ( ( PUNCT eurjchem-119 155 83 but but CCONJ eurjchem-119 155 84     SPACE eurjchem-119 155 85 close close VERB eurjchem-119 155 86     SPACE eurjchem-119 155 87 in in ADP eurjchem-119 155 88     SPACE eurjchem-119 155 89 energy energy NOUN eurjchem-119 155 90 ) ) PUNCT eurjchem-119 155 91     SPACE eurjchem-119 155 92 for for ADP eurjchem-119 155 93     SPACE eurjchem-119 155 94 trans trans PROPN eurjchem-119 155 95     SPACE eurjchem-119 155 96 butadiene butadiene NOUN eurjchem-119 155 97     SPACE eurjchem-119 155 98 and and CCONJ eurjchem-119 155 99     SPACE eurjchem-119 155 100 all‐trans all‐tran NOUN eurjchem-119 155 101     SPACE eurjchem-119 155 102 hexatriene hexatriene NOUN eurjchem-119 155 103 , , PUNCT eurjchem-119 155 104     SPACE eurjchem-119 155 105 and and CCONJ eurjchem-119 155 106     SPACE eurjchem-119 155 107 below below ADP eurjchem-119 155 108     SPACE eurjchem-119 155 109 the the DET eurjchem-119 155 110     SPACE eurjchem-119 155 111 1bu 1bu ADJ eurjchem-119 155 112     SPACE eurjchem-119 155 113 state state NOUN eurjchem-119 155 114     SPACE eurjchem-119 155 115 for for ADP eurjchem-119 155 116     SPACE eurjchem-119 155 117 the the DET eurjchem-119 155 118     SPACE eurjchem-119 155 119 higher high ADJ eurjchem-119 155 120     SPACE eurjchem-119 155 121 hydrocarbons hydrocarbon NOUN eurjchem-119 155 122 . . PUNCT eurjchem-119 155 123     SPACE eurjchem-119 155 124 transition transition NOUN eurjchem-119 155 125     SPACE eurjchem-119 155 126 dipole dipole NOUN eurjchem-119 155 127     SPACE eurjchem-119 155 128 moments moment NOUN eurjchem-119 155 129     SPACE eurjchem-119 155 130 between between ADP eurjchem-119 155 131     SPACE eurjchem-119 155 132 excited excited ADJ eurjchem-119 155 133     SPACE eurjchem-119 155 134 states state NOUN eurjchem-119 155 135     SPACE eurjchem-119 155 136 of of ADP eurjchem-119 155 137     SPACE eurjchem-119 155 138 polyenes polyene NOUN eurjchem-119 155 139     SPACE eurjchem-119 155 140 were be AUX eurjchem-119 155 141     SPACE eurjchem-119 155 142 much much ADJ eurjchem-119 155 143     SPACE eurjchem-119 155 144 less less ADJ eurjchem-119 155 145     SPACE eurjchem-119 155 146 studied study VERB eurjchem-119 155 147 , , PUNCT eurjchem-119 155 148     SPACE eurjchem-119 155 149 and and CCONJ eurjchem-119 155 150     SPACE eurjchem-119 155 151 double‐excited double‐excite VERB eurjchem-119 155 152     SPACE eurjchem-119 155 153 nature nature NOUN eurjchem-119 155 154     SPACE eurjchem-119 155 155 of of ADP eurjchem-119 155 156     SPACE eurjchem-119 155 157 2ag 2ag ADJ eurjchem-119 155 158     SPACE eurjchem-119 155 159 states state NOUN eurjchem-119 155 160     SPACE eurjchem-119 155 161 is be AUX eurjchem-119 155 162     SPACE eurjchem-119 155 163 still still ADV eurjchem-119 155 164     SPACE eurjchem-119 155 165 a a DET eurjchem-119 155 166     SPACE eurjchem-119 155 167 matter matter NOUN eurjchem-119 155 168     SPACE eurjchem-119 155 169 of of ADP eurjchem-119 155 170     SPACE eurjchem-119 155 171 discussion discussion NOUN eurjchem-119 155 172     SPACE eurjchem-119 156 1 [ [ X eurjchem-119 156 2 51 51 NUM eurjchem-119 156 3 ] ] PUNCT eurjchem-119 156 4 . . PUNCT eurjchem-119 156 5     SPACE eurjchem-119 156 6 at at ADP eurjchem-119 156 7     SPACE eurjchem-119 156 8 the the DET eurjchem-119 156 9     SPACE eurjchem-119 156 10 same same ADJ eurjchem-119 156 11     SPACE eurjchem-119 156 12 time time NOUN eurjchem-119 156 13 , , PUNCT eurjchem-119 156 14     SPACE eurjchem-119 156 15 double‐excited double‐excite VERB eurjchem-119 156 16     SPACE eurjchem-119 156 17 nature nature NOUN eurjchem-119 156 18     SPACE eurjchem-119 156 19 of of ADP eurjchem-119 156 20     SPACE eurjchem-119 156 21 selected select VERB eurjchem-119 156 22     SPACE eurjchem-119 156 23 excited excited ADJ eurjchem-119 156 24     SPACE eurjchem-119 156 25 states state NOUN eurjchem-119 156 26     SPACE eurjchem-119 156 27 remains remain VERB eurjchem-119 156 28     SPACE eurjchem-119 156 29 to to PART eurjchem-119 156 30     SPACE eurjchem-119 156 31 be be AUX eurjchem-119 156 32     SPACE eurjchem-119 156 33 an an DET eurjchem-119 156 34     SPACE eurjchem-119 156 35 important important ADJ eurjchem-119 156 36     SPACE eurjchem-119 156 37 challenge challenge NOUN eurjchem-119 156 38     SPACE eurjchem-119 156 39 of of ADP eurjchem-119 156 40     SPACE eurjchem-119 156 41 td‐dft td‐dft NOUN eurjchem-119 156 42     SPACE eurjchem-119 157 1 [ [ X eurjchem-119 157 2 47 47 NUM eurjchem-119 157 3 ] ] PUNCT eurjchem-119 157 4 . . PUNCT eurjchem-119 157 5     SPACE eurjchem-119 157 6 these these DET eurjchem-119 157 7     SPACE eurjchem-119 157 8 aspects aspect NOUN eurjchem-119 157 9     SPACE eurjchem-119 157 10 of of ADP eurjchem-119 157 11     SPACE eurjchem-119 157 12 electronic electronic ADJ eurjchem-119 157 13     SPACE eurjchem-119 157 14 structure structure NOUN eurjchem-119 157 15 , , PUNCT eurjchem-119 157 16     SPACE eurjchem-119 157 17 as as ADV eurjchem-119 157 18     SPACE eurjchem-119 157 19 well well ADV eurjchem-119 157 20     SPACE eurjchem-119 157 21 as as ADP eurjchem-119 157 22     SPACE eurjchem-119 157 23 the the DET eurjchem-119 157 24     SPACE eurjchem-119 157 25 ability ability NOUN eurjchem-119 157 26     SPACE eurjchem-119 157 27 of of ADP eurjchem-119 157 28     SPACE eurjchem-119 157 29 td‐dft td‐dft NOUN eurjchem-119 157 30     SPACE eurjchem-119 157 31 methods method NOUN eurjchem-119 157 32     SPACE eurjchem-119 157 33 to to PART eurjchem-119 157 34     SPACE eurjchem-119 157 35 describe describe VERB eurjchem-119 157 36     SPACE eurjchem-119 157 37 them they PRON eurjchem-119 157 38     SPACE eurjchem-119 157 39 present present ADJ eurjchem-119 157 40     SPACE eurjchem-119 157 41 one one NUM eurjchem-119 157 42     SPACE eurjchem-119 157 43 of of ADP eurjchem-119 157 44     SPACE eurjchem-119 157 45 the the DET eurjchem-119 157 46     SPACE eurjchem-119 157 47 focuses focus VERB eurjchem-119 157 48     SPACE eurjchem-119 157 49 of of ADP eurjchem-119 157 50     SPACE eurjchem-119 157 51 this this DET eurjchem-119 157 52     SPACE eurjchem-119 157 53 review review NOUN eurjchem-119 157 54 . . PUNCT eurjchem-119 157 55     SPACE eurjchem-119 157 56 accurate accurate ADJ eurjchem-119 157 57     SPACE eurjchem-119 157 58 numerical numerical ADJ eurjchem-119 157 59     SPACE eurjchem-119 157 60 values value NOUN eurjchem-119 157 61     SPACE eurjchem-119 157 62 of of ADP eurjchem-119 157 63     SPACE eurjchem-119 157 64 transition transition NOUN eurjchem-119 157 65     SPACE eurjchem-119 157 66 dipoles dipole NOUN eurjchem-119 157 67     SPACE eurjchem-119 157 68 between between ADP eurjchem-119 157 69     SPACE eurjchem-119 157 70 excited excited ADJ eurjchem-119 157 71     SPACE eurjchem-119 157 72 states state NOUN eurjchem-119 157 73     SPACE eurjchem-119 157 74 of of ADP eurjchem-119 157 75     SPACE eurjchem-119 157 76 molecules molecule NOUN eurjchem-119 157 77     SPACE eurjchem-119 157 78 are be AUX eurjchem-119 157 79     SPACE eurjchem-119 157 80 important important ADJ eurjchem-119 157 81     SPACE eurjchem-119 157 82 for for ADP eurjchem-119 157 83     SPACE eurjchem-119 157 84 prediction prediction NOUN eurjchem-119 157 85     SPACE eurjchem-119 157 86 of of ADP eurjchem-119 157 87     SPACE eurjchem-119 157 88 nonlinear nonlinear ADJ eurjchem-119 157 89     SPACE eurjchem-119 157 90 photonic photonic NOUN eurjchem-119 157 91     SPACE eurjchem-119 157 92 processes process NOUN eurjchem-119 157 93     SPACE eurjchem-119 158 1 [ [ X eurjchem-119 158 2 80,81 80,81 NUM eurjchem-119 158 3 ] ] PUNCT eurjchem-119 158 4 , , PUNCT eurjchem-119 158 5     SPACE eurjchem-119 158 6 such such ADJ eurjchem-119 158 7     SPACE eurjchem-119 158 8 as as SCONJ eurjchem-119 158 9     SPACE eurjchem-119 158 10 excited excited ADJ eurjchem-119 158 11     SPACE eurjchem-119 158 12 state state NOUN eurjchem-119 158 13     SPACE eurjchem-119 158 14 absorption absorption NOUN eurjchem-119 158 15     SPACE eurjchem-119 158 16 and and CCONJ eurjchem-119 158 17     SPACE eurjchem-119 158 18 2pa 2pa ADJ eurjchem-119 158 19 . . PUNCT eurjchem-119 158 20     SPACE eurjchem-119 159 1 states state NOUN eurjchem-119 159 2 , , PUNCT eurjchem-119 159 3     SPACE eurjchem-119 159 4 involved involve VERB eurjchem-119 159 5     SPACE eurjchem-119 159 6 in in ADP eurjchem-119 159 7     SPACE eurjchem-119 159 8 these these DET eurjchem-119 159 9     SPACE eurjchem-119 159 10 processes process NOUN eurjchem-119 159 11 , , PUNCT eurjchem-119 159 12     SPACE eurjchem-119 159 13 are be AUX eurjchem-119 159 14     SPACE eurjchem-119 159 15 often often ADV eurjchem-119 159 16     SPACE eurjchem-119 159 17 not not PART eurjchem-119 159 18     SPACE eurjchem-119 159 19 observable observable ADJ eurjchem-119 159 20     SPACE eurjchem-119 159 21 in in ADP eurjchem-119 159 22     SPACE eurjchem-119 159 23 linear linear ADJ eurjchem-119 159 24     SPACE eurjchem-119 159 25 absorption absorption NOUN eurjchem-119 159 26     SPACE eurjchem-119 159 27 spectra spectra NOUN eurjchem-119 159 28     SPACE eurjchem-119 159 29 and and CCONJ eurjchem-119 159 30     SPACE eurjchem-119 159 31 some some PRON eurjchem-119 159 32     SPACE eurjchem-119 159 33 of of ADP eurjchem-119 159 34     SPACE eurjchem-119 159 35 them they PRON eurjchem-119 159 36     SPACE eurjchem-119 159 37 appear appear VERB eurjchem-119 159 38     SPACE eurjchem-119 159 39 to to PART eurjchem-119 159 40     SPACE eurjchem-119 159 41 possess possess VERB eurjchem-119 159 42     SPACE eurjchem-119 159 43 strong strong ADJ eurjchem-119 159 44     SPACE eurjchem-119 159 45 double double ADJ eurjchem-119 159 46     SPACE eurjchem-119 159 47 excited excited ADJ eurjchem-119 159 48     SPACE eurjchem-119 159 49 character character NOUN eurjchem-119 159 50     SPACE eurjchem-119 160 1 [ [ X eurjchem-119 160 2 82‐ 82‐ NUM eurjchem-119 160 3 84 84 NUM eurjchem-119 160 4 ] ] PUNCT eurjchem-119 160 5 . . PUNCT eurjchem-119 160 6     SPACE eurjchem-119 160 7 the the DET eurjchem-119 160 8     SPACE eurjchem-119 160 9 relation relation NOUN eurjchem-119 160 10     SPACE eurjchem-119 160 11 between between ADP eurjchem-119 160 12     SPACE eurjchem-119 160 13 two‐photon two‐photon NOUN eurjchem-119 160 14     SPACE eurjchem-119 160 15 absorption absorption NOUN eurjchem-119 160 16     SPACE eurjchem-119 160 17 and and CCONJ eurjchem-119 160 18     SPACE eurjchem-119 160 19 other other ADJ eurjchem-119 160 20     SPACE eurjchem-119 160 21 nonlinear nonlinear ADJ eurjchem-119 160 22     SPACE eurjchem-119 160 23 optical optical ADJ eurjchem-119 160 24     SPACE eurjchem-119 160 25 properties property NOUN eurjchem-119 160 26     SPACE eurjchem-119 160 27 of of ADP eurjchem-119 160 28     SPACE eurjchem-119 160 29 the the DET eurjchem-119 160 30     SPACE eurjchem-119 160 31 ground ground NOUN eurjchem-119 160 32     SPACE eurjchem-119 160 33 sates sate NOUN eurjchem-119 160 34     SPACE eurjchem-119 160 35 is be AUX eurjchem-119 160 36     SPACE eurjchem-119 160 37 provided provide VERB eurjchem-119 160 38     SPACE eurjchem-119 160 39 by by ADP eurjchem-119 160 40     SPACE eurjchem-119 160 41 the the DET eurjchem-119 160 42     SPACE eurjchem-119 160 43 sum sum NOUN eurjchem-119 160 44     SPACE eurjchem-119 160 45 over over ADP eurjchem-119 160 46     SPACE eurjchem-119 160 47 states state NOUN eurjchem-119 160 48     SPACE eurjchem-119 160 49 ( ( PUNCT eurjchem-119 160 50 sos sos PROPN eurjchem-119 160 51 ) ) PUNCT eurjchem-119 160 52     SPACE eurjchem-119 160 53 expression expression NOUN eurjchem-119 160 54 , , PUNCT eurjchem-119 160 55     SPACE eurjchem-119 160 56 derived derive VERB eurjchem-119 160 57     SPACE eurjchem-119 160 58 within within ADP eurjchem-119 160 59     SPACE eurjchem-119 160 60 the the DET eurjchem-119 160 61     SPACE eurjchem-119 160 62 perturbation perturbation NOUN eurjchem-119 160 63     SPACE eurjchem-119 160 64 theory theory NOUN eurjchem-119 160 65     SPACE eurjchem-119 160 66 approach approach NOUN eurjchem-119 160 67     SPACE eurjchem-119 160 68 [ [ X eurjchem-119 160 69 85 85 NUM eurjchem-119 160 70 ] ] PUNCT eurjchem-119 160 71 . . PUNCT eurjchem-119 160 72     SPACE eurjchem-119 160 73 several several ADJ eurjchem-119 160 74     SPACE eurjchem-119 160 75 authors author NOUN eurjchem-119 160 76     SPACE eurjchem-119 161 1 [ [ X eurjchem-119 161 2 86‐88 86‐88 NUM eurjchem-119 161 3 ] ] PUNCT eurjchem-119 161 4     SPACE eurjchem-119 161 5 had have AUX eurjchem-119 161 6     SPACE eurjchem-119 161 7 noticed notice VERB eurjchem-119 161 8     SPACE eurjchem-119 161 9 that that SCONJ eurjchem-119 161 10     SPACE eurjchem-119 161 11 first first ADJ eurjchem-119 161 12     SPACE eurjchem-119 161 13 and and CCONJ eurjchem-119 161 14     SPACE eurjchem-119 161 15 second second ADJ eurjchem-119 161 16     SPACE eurjchem-119 161 17 hyperpolarizability hyperpolarizability NOUN eurjchem-119 161 18     SPACE eurjchem-119 161 19 values value NOUN eurjchem-119 161 20 , , PUNCT eurjchem-119 161 21     SPACE eurjchem-119 161 22 obtained obtain VERB eurjchem-119 161 23     SPACE eurjchem-119 161 24 for for ADP eurjchem-119 161 25     SPACE eurjchem-119 161 26 the the DET eurjchem-119 161 27     SPACE eurjchem-119 161 28 linear linear NOUN eurjchem-119 161 29     SPACE eurjchem-119 161 30 polyenes polyene NOUN eurjchem-119 161 31     SPACE eurjchem-119 161 32 at at ADP eurjchem-119 161 33     SPACE eurjchem-119 161 34 a a DET eurjchem-119 161 35     SPACE eurjchem-119 161 36 semiempirical semiempirical ADJ eurjchem-119 161 37     SPACE eurjchem-119 161 38 theory theory NOUN eurjchem-119 161 39     SPACE eurjchem-119 161 40 level level NOUN eurjchem-119 161 41     SPACE eurjchem-119 161 42 within within ADP eurjchem-119 161 43     SPACE eurjchem-119 161 44 the the DET eurjchem-119 161 45     SPACE eurjchem-119 161 46 sos sos PROPN eurjchem-119 161 47     SPACE eurjchem-119 161 48 approach approach NOUN eurjchem-119 161 49 , , PUNCT eurjchem-119 161 50     SPACE eurjchem-119 161 51 are be AUX eurjchem-119 161 52     SPACE eurjchem-119 161 53 dominated dominate VERB eurjchem-119 161 54     SPACE eurjchem-119 161 55 by by ADP eurjchem-119 161 56     SPACE eurjchem-119 161 57 contributions contribution NOUN eurjchem-119 161 58     SPACE eurjchem-119 161 59 from from ADP eurjchem-119 161 60     SPACE eurjchem-119 161 61 a a DET eurjchem-119 161 62     SPACE eurjchem-119 161 63 few few ADJ eurjchem-119 161 64 , , PUNCT eurjchem-119 161 65     SPACE eurjchem-119 161 66 so so ADV eurjchem-119 161 67     SPACE eurjchem-119 161 68 called call VERB eurjchem-119 161 69     SPACE eurjchem-119 161 70 “ " PUNCT eurjchem-119 161 71 essential essential ADJ eurjchem-119 161 72 ” " PUNCT eurjchem-119 161 73     SPACE eurjchem-119 161 74 states state NOUN eurjchem-119 161 75 , , PUNCT eurjchem-119 161 76     SPACE eurjchem-119 161 77 so so ADV eurjchem-119 161 78     SPACE eurjchem-119 161 79 that that SCONJ eurjchem-119 161 80     SPACE eurjchem-119 161 81 all all DET eurjchem-119 161 82     SPACE eurjchem-119 161 83 other other ADJ eurjchem-119 161 84     SPACE eurjchem-119 161 85 states state NOUN eurjchem-119 161 86     SPACE eurjchem-119 161 87 can can AUX eurjchem-119 161 88     SPACE eurjchem-119 161 89 be be AUX eurjchem-119 161 90     SPACE eurjchem-119 161 91 excluded exclude VERB eurjchem-119 161 92     SPACE eurjchem-119 161 93 from from ADP eurjchem-119 161 94     SPACE eurjchem-119 161 95 consideration consideration NOUN eurjchem-119 161 96 . . PUNCT eurjchem-119 161 97     SPACE eurjchem-119 162 1 this this DET eurjchem-119 162 2     SPACE eurjchem-119 162 3 approximation approximation NOUN eurjchem-119 162 4     SPACE eurjchem-119 162 5 appeared appear VERB eurjchem-119 162 6     SPACE eurjchem-119 162 7 attractive attractive ADJ eurjchem-119 162 8     SPACE eurjchem-119 162 9 for for ADP eurjchem-119 162 10     SPACE eurjchem-119 162 11 structure‐property structure‐property NOUN eurjchem-119 162 12     SPACE eurjchem-119 162 13 relationship relationship NOUN eurjchem-119 162 14     SPACE eurjchem-119 162 15 schemes scheme NOUN eurjchem-119 162 16     SPACE eurjchem-119 162 17 [ [ X eurjchem-119 162 18 89,90 89,90 X eurjchem-119 162 19 ] ] PUNCT eurjchem-119 162 20 , , PUNCT eurjchem-119 162 21     SPACE eurjchem-119 162 22 but but CCONJ eurjchem-119 162 23     SPACE eurjchem-119 162 24 later later ADV eurjchem-119 162 25     SPACE eurjchem-119 162 26 ab ab PROPN eurjchem-119 162 27     SPACE eurjchem-119 162 28 initio initio NOUN eurjchem-119 162 29     SPACE eurjchem-119 162 30 studies study NOUN eurjchem-119 162 31     SPACE eurjchem-119 163 1 [ [ X eurjchem-119 163 2 66,91 66,91 NOUN eurjchem-119 163 3 ] ] PUNCT eurjchem-119 163 4     SPACE eurjchem-119 163 5 reported report VERB eurjchem-119 163 6     SPACE eurjchem-119 163 7 it it PRON eurjchem-119 163 8     SPACE eurjchem-119 163 9 to to PART eurjchem-119 163 10     SPACE eurjchem-119 163 11 be be AUX eurjchem-119 163 12     SPACE eurjchem-119 163 13 an an DET eurjchem-119 163 14     SPACE eurjchem-119 163 15 oversimplification oversimplification NOUN eurjchem-119 163 16 . . PUNCT eurjchem-119 163 17     SPACE eurjchem-119 164 1 in in ADP eurjchem-119 164 2     SPACE eurjchem-119 164 3 this this DET eurjchem-119 164 4     SPACE eurjchem-119 164 5 subsection subsection NOUN eurjchem-119 164 6     SPACE eurjchem-119 164 7 we we PRON eurjchem-119 164 8     SPACE eurjchem-119 164 9 review review VERB eurjchem-119 164 10     SPACE eurjchem-119 164 11 the the DET eurjchem-119 164 12     SPACE eurjchem-119 164 13 results result NOUN eurjchem-119 164 14     SPACE eurjchem-119 164 15 of of ADP eurjchem-119 164 16     SPACE eurjchem-119 164 17 a a DET eurjchem-119 164 18     SPACE eurjchem-119 164 19 more more ADJ eurjchem-119 164 20     SPACE eurjchem-119 164 21 advanced advanced ADJ eurjchem-119 164 22     SPACE eurjchem-119 164 23 correlation correlation NOUN eurjchem-119 164 24     SPACE eurjchem-119 164 25 treatment treatment NOUN eurjchem-119 164 26     SPACE eurjchem-119 165 1 [ [ X eurjchem-119 165 2 92 92 NUM eurjchem-119 165 3 ] ] PUNCT eurjchem-119 165 4 , , PUNCT eurjchem-119 165 5     SPACE eurjchem-119 165 6 and and CCONJ eurjchem-119 165 7     SPACE eurjchem-119 165 8 identify identify VERB eurjchem-119 165 9     SPACE eurjchem-119 165 10 approximations approximation NOUN eurjchem-119 165 11     SPACE eurjchem-119 165 12 responsible responsible ADJ eurjchem-119 165 13     SPACE eurjchem-119 165 14 for for ADP eurjchem-119 165 15     SPACE eurjchem-119 165 16 disagreements disagreement NOUN eurjchem-119 165 17     SPACE eurjchem-119 165 18 between between ADP eurjchem-119 165 19     SPACE eurjchem-119 165 20 different different ADJ eurjchem-119 165 21     SPACE eurjchem-119 165 22 ab ab PROPN eurjchem-119 165 23     SPACE eurjchem-119 165 24 initio initio NOUN eurjchem-119 165 25     SPACE eurjchem-119 165 26 approaches approach NOUN eurjchem-119 165 27 . . PUNCT eurjchem-119 165 28     SPACE eurjchem-119 166 1 in in ADP eurjchem-119 166 2     SPACE eurjchem-119 166 3 this this DET eurjchem-119 166 4     SPACE eurjchem-119 166 5 section section NOUN eurjchem-119 166 6     SPACE eurjchem-119 166 7 we we PRON eurjchem-119 166 8     SPACE eurjchem-119 166 9 aim aim VERB eurjchem-119 166 10     SPACE eurjchem-119 166 11 to to PART eurjchem-119 166 12     SPACE eurjchem-119 166 13 focus focus VERB eurjchem-119 166 14     SPACE eurjchem-119 166 15 on on ADP eurjchem-119 166 16     SPACE eurjchem-119 166 17 the the DET eurjchem-119 166 18     SPACE eurjchem-119 166 19 valence valence NOUN eurjchem-119 166 20     SPACE eurjchem-119 166 21 ππ*‐excited ππ*‐excite VERB eurjchem-119 166 22     SPACE eurjchem-119 166 23 states state NOUN eurjchem-119 166 24 , , PUNCT eurjchem-119 166 25     SPACE eurjchem-119 166 26 which which PRON eurjchem-119 166 27     SPACE eurjchem-119 166 28 are be AUX eurjchem-119 166 29     SPACE eurjchem-119 166 30 primarily primarily ADV eurjchem-119 166 31     SPACE eurjchem-119 166 32 responsible responsible ADJ eurjchem-119 166 33     SPACE eurjchem-119 166 34 for for ADP eurjchem-119 166 35     SPACE eurjchem-119 166 36 the the DET eurjchem-119 166 37     SPACE eurjchem-119 166 38 second second NOUN eurjchem-119 166 39     SPACE eurjchem-119 166 40 and and CCONJ eurjchem-119 166 41     SPACE eurjchem-119 166 42 higher high ADJ eurjchem-119 166 43     SPACE eurjchem-119 166 44 polarizabilities polarizabilitie NOUN eurjchem-119 166 45     SPACE eurjchem-119 166 46 of of ADP eurjchem-119 166 47     SPACE eurjchem-119 166 48 conjugated conjugated ADJ eurjchem-119 166 49     SPACE eurjchem-119 166 50 hydrocarbons hydrocarbon NOUN eurjchem-119 166 51 . . PUNCT eurjchem-119 166 52     SPACE eurjchem-119 167 1 linear linear PROPN eurjchem-119 167 2     SPACE eurjchem-119 167 3 all‐ all‐ PROPN eurjchem-119 167 4 trans tran NOUN eurjchem-119 167 5     SPACE eurjchem-119 167 6 polyenes polyene NOUN eurjchem-119 167 7     SPACE eurjchem-119 167 8 are be AUX eurjchem-119 167 9     SPACE eurjchem-119 167 10 planar planar ADJ eurjchem-119 167 11     SPACE eurjchem-119 167 12 molecules molecule NOUN eurjchem-119 167 13     SPACE eurjchem-119 167 14 of of ADP eurjchem-119 167 15     SPACE eurjchem-119 167 16 c2h c2h PROPN eurjchem-119 167 17     SPACE eurjchem-119 167 18 symmetry symmetry NOUN eurjchem-119 167 19 , , PUNCT eurjchem-119 167 20     SPACE eurjchem-119 167 21 their their PRON eurjchem-119 167 22     SPACE eurjchem-119 167 23 π‐ π‐ ADJ eurjchem-119 167 24 orbitals orbital NOUN eurjchem-119 167 25     SPACE eurjchem-119 167 26 belong belong NOUN eurjchem-119 167 27     SPACE eurjchem-119 167 28 to to AUX eurjchem-119 167 29     SPACE eurjchem-119 167 30 au au VERB eurjchem-119 167 31     SPACE eurjchem-119 167 32 and and CCONJ eurjchem-119 167 33     SPACE eurjchem-119 167 34 bg bg NOUN eurjchem-119 167 35     SPACE eurjchem-119 167 36 irreducible irreducible ADJ eurjchem-119 167 37     SPACE eurjchem-119 167 38 representations representation NOUN eurjchem-119 167 39 . . PUNCT eurjchem-119 167 40     SPACE eurjchem-119 167 41 configurations configuration NOUN eurjchem-119 167 42     SPACE eurjchem-119 167 43 ( ( PUNCT eurjchem-119 167 44 slater slater NOUN eurjchem-119 167 45     SPACE eurjchem-119 167 46 determinants determinant NOUN eurjchem-119 167 47 ) ) PUNCT eurjchem-119 167 48     SPACE eurjchem-119 167 49 describing describe VERB eurjchem-119 167 50     SPACE eurjchem-119 167 51 the the DET eurjchem-119 167 52     SPACE eurjchem-119 167 53 electron electron NOUN eurjchem-119 167 54     SPACE eurjchem-119 167 55 transitions transition NOUN eurjchem-119 167 56     SPACE eurjchem-119 167 57 between between ADP eurjchem-119 167 58     SPACE eurjchem-119 167 59 the the DET eurjchem-119 167 60     SPACE eurjchem-119 167 61 orbitals orbital NOUN eurjchem-119 167 62     SPACE eurjchem-119 167 63 of of ADP eurjchem-119 167 64     SPACE eurjchem-119 167 65 the the DET eurjchem-119 167 66     SPACE eurjchem-119 167 67 same same ADJ eurjchem-119 167 68     SPACE eurjchem-119 167 69 symmetry symmetry NOUN eurjchem-119 167 70     SPACE eurjchem-119 167 71 contribute contribute NOUN eurjchem-119 167 72     SPACE eurjchem-119 167 73 to to ADP eurjchem-119 167 74     SPACE eurjchem-119 167 75 ag ag PROPN eurjchem-119 167 76     SPACE eurjchem-119 167 77 states state NOUN eurjchem-119 167 78 , , PUNCT eurjchem-119 167 79     SPACE eurjchem-119 167 80 while while SCONJ eurjchem-119 167 81     SPACE eurjchem-119 167 82 transitions transition NOUN eurjchem-119 167 83     SPACE eurjchem-119 167 84 between between ADP eurjchem-119 167 85     SPACE eurjchem-119 167 86 the the DET eurjchem-119 167 87     SPACE eurjchem-119 167 88 orbitals orbital NOUN eurjchem-119 167 89     SPACE eurjchem-119 167 90 of of ADP eurjchem-119 167 91     SPACE eurjchem-119 167 92 different different ADJ eurjchem-119 167 93     SPACE eurjchem-119 167 94 symmetry symmetry NOUN eurjchem-119 167 95     SPACE eurjchem-119 167 96 contribute contribute NOUN eurjchem-119 167 97     SPACE eurjchem-119 167 98 to to PART eurjchem-119 167 99     SPACE eurjchem-119 167 100 bu bu ADP eurjchem-119 167 101     SPACE eurjchem-119 167 102 states state NOUN eurjchem-119 167 103 . . PUNCT eurjchem-119 167 104     SPACE eurjchem-119 167 105 since since SCONJ eurjchem-119 167 106     SPACE eurjchem-119 167 107 the the DET eurjchem-119 167 108     SPACE eurjchem-119 167 109 ground ground NOUN eurjchem-119 167 110     SPACE eurjchem-119 167 111 state state NOUN eurjchem-119 167 112     SPACE eurjchem-119 167 113 is be AUX eurjchem-119 167 114     SPACE eurjchem-119 167 115 1ag 1ag ADJ eurjchem-119 167 116 , , PUNCT eurjchem-119 167 117     SPACE eurjchem-119 167 118 one‐photon one‐photon NOUN eurjchem-119 167 119     SPACE eurjchem-119 167 120 transitions transition NOUN eurjchem-119 167 121     SPACE eurjchem-119 167 122 to to PART eurjchem-119 167 123     SPACE eurjchem-119 167 124 bu bu ADP eurjchem-119 167 125     SPACE eurjchem-119 167 126 states state NOUN eurjchem-119 167 127     SPACE eurjchem-119 167 128 are be AUX eurjchem-119 167 129     SPACE eurjchem-119 167 130 dipole‐ dipole‐ NOUN eurjchem-119 167 131 allowed allow VERB eurjchem-119 167 132     SPACE eurjchem-119 167 133 and and CCONJ eurjchem-119 167 134     SPACE eurjchem-119 167 135 to to PART eurjchem-119 167 136     SPACE eurjchem-119 167 137 ag ag PROPN eurjchem-119 167 138     SPACE eurjchem-119 167 139 states state NOUN eurjchem-119 167 140     SPACE eurjchem-119 167 141 are be AUX eurjchem-119 167 142     SPACE eurjchem-119 167 143 dipole‐forbidden dipole‐forbidden ADJ eurjchem-119 167 144     SPACE eurjchem-119 167 145 in in ADP eurjchem-119 167 146     SPACE eurjchem-119 167 147 the the DET eurjchem-119 167 148     SPACE eurjchem-119 167 149 one‐photon one‐photon NOUN eurjchem-119 167 150     SPACE eurjchem-119 167 151 regime regime NOUN eurjchem-119 167 152 , , PUNCT eurjchem-119 167 153     SPACE eurjchem-119 167 154 while while SCONJ eurjchem-119 167 155     SPACE eurjchem-119 167 156 two‐photon two‐photon NOUN eurjchem-119 167 157     SPACE eurjchem-119 167 158 transitions transition NOUN eurjchem-119 167 159     SPACE eurjchem-119 167 160 are be AUX eurjchem-119 167 161     SPACE eurjchem-119 167 162 forbidden forbidden ADJ eurjchem-119 167 163     SPACE eurjchem-119 167 164 to to PART eurjchem-119 167 165     SPACE eurjchem-119 167 166 bu bu VERB eurjchem-119 167 167     SPACE eurjchem-119 167 168 states state NOUN eurjchem-119 167 169     SPACE eurjchem-119 167 170 and and CCONJ eurjchem-119 167 171     SPACE eurjchem-119 167 172 allowed allow VERB eurjchem-119 167 173     SPACE eurjchem-119 167 174 to to PART eurjchem-119 167 175     SPACE eurjchem-119 167 176 ag ag PROPN eurjchem-119 167 177     SPACE eurjchem-119 167 178 states state NOUN eurjchem-119 167 179 . . PUNCT eurjchem-119 167 180     SPACE eurjchem-119 168 1 besides besides SCONJ eurjchem-119 168 2     SPACE eurjchem-119 168 3 the the DET eurjchem-119 168 4     SPACE eurjchem-119 168 5 spatial spatial ADJ eurjchem-119 168 6     SPACE eurjchem-119 168 7 symmetry symmetry NOUN eurjchem-119 168 8 , , PUNCT eurjchem-119 168 9     SPACE eurjchem-119 168 10 π‐states π‐state VERB eurjchem-119 168 11     SPACE eurjchem-119 168 12 can can AUX eurjchem-119 168 13     SPACE eurjchem-119 168 14 be be AUX eurjchem-119 168 15     SPACE eurjchem-119 168 16 classified classified ADJ eurjchem-119 168 17     SPACE eurjchem-119 168 18 according accord VERB eurjchem-119 168 19     SPACE eurjchem-119 168 20 to to ADP eurjchem-119 168 21     SPACE eurjchem-119 168 22 the the DET eurjchem-119 168 23     SPACE eurjchem-119 168 24 so‐called so‐calle VERB eurjchem-119 168 25     SPACE eurjchem-119 168 26 alternacy alternacy NOUN eurjchem-119 168 27 , , PUNCT eurjchem-119 168 28     SPACE eurjchem-119 168 29 or or CCONJ eurjchem-119 168 30     SPACE eurjchem-119 168 31 particle‐hole particle‐hole PROPN eurjchem-119 168 32     SPACE eurjchem-119 168 33 symmetry symmetry NOUN eurjchem-119 168 34     SPACE eurjchem-119 169 1 [ [ X eurjchem-119 169 2 93 93 NUM eurjchem-119 169 3 ] ] PUNCT eurjchem-119 169 4 . . PUNCT eurjchem-119 169 5     SPACE eurjchem-119 169 6 it it PRON eurjchem-119 169 7     SPACE eurjchem-119 169 8 is be AUX eurjchem-119 169 9     SPACE eurjchem-119 169 10 exact exact ADJ eurjchem-119 169 11     SPACE eurjchem-119 169 12 only only ADV eurjchem-119 169 13     SPACE eurjchem-119 169 14 with with ADP eurjchem-119 169 15     SPACE eurjchem-119 169 16 some some DET eurjchem-119 169 17     SPACE eurjchem-119 169 18 model model NOUN eurjchem-119 169 19     SPACE eurjchem-119 169 20 hamiltonians hamiltonian NOUN eurjchem-119 169 21     SPACE eurjchem-119 169 22 ( ( PUNCT eurjchem-119 169 23 huckel huckel NOUN eurjchem-119 169 24     SPACE eurjchem-119 169 25 or or CCONJ eurjchem-119 169 26     SPACE eurjchem-119 169 27 parriser‐parr‐pople parriser‐parr‐pople NOUN eurjchem-119 169 28 ) ) PUNCT eurjchem-119 169 29 , , PUNCT eurjchem-119 169 30     SPACE eurjchem-119 169 31 and and CCONJ eurjchem-119 169 32     SPACE eurjchem-119 169 33 becomes become VERB eurjchem-119 169 34     SPACE eurjchem-119 169 35 approximate approximate ADJ eurjchem-119 169 36     SPACE eurjchem-119 169 37 after after ADP eurjchem-119 169 38     SPACE eurjchem-119 169 39 σ‐π σ‐π PROPN eurjchem-119 169 40     SPACE eurjchem-119 169 41 and and CCONJ eurjchem-119 169 42     SPACE eurjchem-119 169 43 second‐neighbor second‐neighbor NOUN eurjchem-119 169 44     SPACE eurjchem-119 169 45 interactions interaction NOUN eurjchem-119 169 46     SPACE eurjchem-119 169 47 are be AUX eurjchem-119 169 48     SPACE eurjchem-119 169 49 included include VERB eurjchem-119 169 50 . . PUNCT eurjchem-119 169 51     SPACE eurjchem-119 170 1 however however ADV eurjchem-119 170 2 , , PUNCT eurjchem-119 170 3     SPACE eurjchem-119 170 4 it it PRON eurjchem-119 170 5     SPACE eurjchem-119 170 6 is be AUX eurjchem-119 170 7     SPACE eurjchem-119 170 8 useful useful ADJ eurjchem-119 170 9     SPACE eurjchem-119 170 10 for for ADP eurjchem-119 170 11     SPACE eurjchem-119 170 12 interpretation interpretation NOUN eurjchem-119 170 13     SPACE eurjchem-119 170 14 of of ADP eurjchem-119 170 15     SPACE eurjchem-119 170 16 transition transition NOUN eurjchem-119 170 17     SPACE eurjchem-119 170 18 dipoles dipole NOUN eurjchem-119 170 19     SPACE eurjchem-119 170 20 from from ADP eurjchem-119 170 21     SPACE eurjchem-119 170 22 ab ab PROPN eurjchem-119 170 23     SPACE eurjchem-119 170 24 initio initio NOUN eurjchem-119 170 25     SPACE eurjchem-119 170 26 calculations calculation NOUN eurjchem-119 170 27 . . PUNCT eurjchem-119 170 28     SPACE eurjchem-119 171 1 let let VERB eurjchem-119 171 2     SPACE eurjchem-119 171 3 us we PRON eurjchem-119 171 4     SPACE eurjchem-119 171 5 first first ADJ eurjchem-119 171 6     SPACE eurjchem-119 171 7 introduce introduce VERB eurjchem-119 171 8     SPACE eurjchem-119 171 9 shorthand shorthand NOUN eurjchem-119 171 10     SPACE eurjchem-119 171 11 notations notation NOUN eurjchem-119 171 12     SPACE eurjchem-119 171 13 1 1 NUM eurjchem-119 171 14 , , PUNCT eurjchem-119 171 15     SPACE eurjchem-119 171 16 2 2 NUM eurjchem-119 171 17 , , PUNCT eurjchem-119 171 18     SPACE eurjchem-119 171 19 … … PUNCT eurjchem-119 171 20 , , PUNCT eurjchem-119 171 21     SPACE eurjchem-119 171 22 m m VERB eurjchem-119 171 23     SPACE eurjchem-119 171 24 for for ADP eurjchem-119 171 25     SPACE eurjchem-119 171 26 the the DET eurjchem-119 171 27     SPACE eurjchem-119 171 28 occupied occupy VERB eurjchem-119 171 29     SPACE eurjchem-119 171 30 and and CCONJ eurjchem-119 171 31     SPACE eurjchem-119 171 32 1 1 NUM eurjchem-119 171 33 ’ ' PUNCT eurjchem-119 171 34 , , PUNCT eurjchem-119 171 35     SPACE eurjchem-119 171 36 2 2 NUM eurjchem-119 171 37 ’ ' PUNCT eurjchem-119 171 38 , , PUNCT eurjchem-119 171 39     SPACE eurjchem-119 171 40 … … PUNCT eurjchem-119 171 41 , , PUNCT eurjchem-119 171 42     SPACE eurjchem-119 171 43 m m VERB eurjchem-119 171 44 ’ ' PUNCT eurjchem-119 171 45     SPACE eurjchem-119 171 46 for for ADP eurjchem-119 171 47     SPACE eurjchem-119 171 48 the the DET eurjchem-119 171 49     SPACE eurjchem-119 171 50 vacant vacant NOUN eurjchem-119 171 51     SPACE eurjchem-119 171 52 π‐orbitals π‐orbital NOUN eurjchem-119 171 53 , , PUNCT eurjchem-119 171 54     SPACE eurjchem-119 171 55 with with ADP eurjchem-119 171 56     SPACE eurjchem-119 171 57 homo homo NOUN eurjchem-119 171 58     SPACE eurjchem-119 171 59 being be AUX eurjchem-119 171 60     SPACE eurjchem-119 171 61 1 1 NUM eurjchem-119 171 62 , , PUNCT eurjchem-119 171 63     SPACE eurjchem-119 171 64 and and CCONJ eurjchem-119 171 65     SPACE eurjchem-119 171 66 lumo lumo NOUN eurjchem-119 171 67     SPACE eurjchem-119 171 68 being be AUX eurjchem-119 171 69     SPACE eurjchem-119 171 70 1 1 NUM eurjchem-119 171 71 ’ ' PUNCT eurjchem-119 171 72 . . PUNCT eurjchem-119 171 73     SPACE eurjchem-119 172 1 when when SCONJ eurjchem-119 172 2     SPACE eurjchem-119 172 3 model model NOUN eurjchem-119 172 4     SPACE eurjchem-119 172 5 hamiltonians hamiltonian NOUN eurjchem-119 172 6     SPACE eurjchem-119 172 7 are be AUX eurjchem-119 172 8     SPACE eurjchem-119 172 9 used use VERB eurjchem-119 172 10 , , PUNCT eurjchem-119 172 11     SPACE eurjchem-119 172 12 configurations configuration NOUN eurjchem-119 172 13     SPACE eurjchem-119 172 14 m→n m→n NOUN eurjchem-119 172 15 ’ ' PUNCT eurjchem-119 172 16     SPACE eurjchem-119 172 17 and and CCONJ eurjchem-119 172 18     SPACE eurjchem-119 172 19 n→m n→m PRON eurjchem-119 172 20 ’ ' PUNCT eurjchem-119 172 21     SPACE eurjchem-119 172 22 are be AUX eurjchem-119 172 23     SPACE eurjchem-119 172 24 degenerate degenerate ADJ eurjchem-119 172 25     SPACE eurjchem-119 172 26 and and CCONJ eurjchem-119 172 27     SPACE eurjchem-119 172 28 therefore therefore ADV eurjchem-119 172 29     SPACE eurjchem-119 172 30 contribute contribute VERB eurjchem-119 172 31     SPACE eurjchem-119 172 32 equally equally ADV eurjchem-119 172 33     SPACE eurjchem-119 172 34 to to ADP eurjchem-119 172 35     SPACE eurjchem-119 172 36 the the DET eurjchem-119 172 37     SPACE eurjchem-119 172 38 state state NOUN eurjchem-119 172 39     SPACE eurjchem-119 172 40 wavefunction wavefunction NOUN eurjchem-119 172 41 . . PUNCT eurjchem-119 172 42     SPACE eurjchem-119 173 1 their their PRON eurjchem-119 173 2     SPACE eurjchem-119 173 3 in‐phase in‐phase NOUN eurjchem-119 173 4     SPACE eurjchem-119 173 5 and and CCONJ eurjchem-119 173 6     SPACE eurjchem-119 173 7 anti‐phase anti‐phase NOUN eurjchem-119 173 8     SPACE eurjchem-119 173 9 linear linear ADJ eurjchem-119 173 10     SPACE eurjchem-119 173 11 combinations combination NOUN eurjchem-119 173 12     SPACE eurjchem-119 173 13 give give VERB eurjchem-119 173 14     SPACE eurjchem-119 173 15 rise rise NOUN eurjchem-119 173 16     SPACE eurjchem-119 173 17 to to ADP eurjchem-119 173 18     SPACE eurjchem-119 173 19 plus plus CCONJ eurjchem-119 173 20     SPACE eurjchem-119 173 21 and and CCONJ eurjchem-119 173 22     SPACE eurjchem-119 173 23 minus minus NOUN eurjchem-119 173 24     SPACE eurjchem-119 173 25 states state NOUN eurjchem-119 173 26     SPACE eurjchem-119 174 1 [ [ X eurjchem-119 174 2 94 94 NUM eurjchem-119 174 3 ] ] SYM eurjchem-119 174 4     SPACE eurjchem-119 174 5 the the DET eurjchem-119 174 6     SPACE eurjchem-119 174 7 valence valence NOUN eurjchem-119 174 8     SPACE eurjchem-119 174 9 bond bond NOUN eurjchem-119 174 10     SPACE eurjchem-119 174 11 theory theory NOUN eurjchem-119 174 12     SPACE eurjchem-119 174 13 description description NOUN eurjchem-119 174 14     SPACE eurjchem-119 174 15 of of ADP eurjchem-119 174 16     SPACE eurjchem-119 174 17 in‐phase in‐phase NOUN eurjchem-119 174 18     SPACE eurjchem-119 174 19 states state VERB eurjchem-119 174 20     SPACE eurjchem-119 174 21 [ [ X eurjchem-119 174 22 95 95 NUM eurjchem-119 174 23 ] ] PUNCT eurjchem-119 174 24     SPACE eurjchem-119 174 25 includes include VERB eurjchem-119 174 26     SPACE eurjchem-119 174 27 a a DET eurjchem-119 174 28     SPACE eurjchem-119 174 29 substantial substantial ADJ eurjchem-119 174 30     SPACE eurjchem-119 174 31 contribution contribution NOUN eurjchem-119 174 32     SPACE eurjchem-119 174 33 from from ADP eurjchem-119 174 34     SPACE eurjchem-119 174 35 ionic ionic ADJ eurjchem-119 174 36     SPACE eurjchem-119 174 37 resonance resonance NOUN eurjchem-119 174 38     SPACE eurjchem-119 174 39 structures structure NOUN eurjchem-119 174 40 , , PUNCT eurjchem-119 174 41     SPACE eurjchem-119 174 42 while while SCONJ eurjchem-119 174 43     SPACE eurjchem-119 174 44 for for ADP eurjchem-119 174 45     SPACE eurjchem-119 174 46 the the DET eurjchem-119 174 47     SPACE eurjchem-119 174 48 anti‐phase anti‐phase NOUN eurjchem-119 174 49     SPACE eurjchem-119 174 50 states state NOUN eurjchem-119 174 51     SPACE eurjchem-119 174 52 it it PRON eurjchem-119 174 53     SPACE eurjchem-119 174 54 does do VERB eurjchem-119 174 55     SPACE eurjchem-119 174 56 not not PART eurjchem-119 174 57 . . PUNCT eurjchem-119 174 58     SPACE eurjchem-119 174 59 for for ADP eurjchem-119 174 60     SPACE eurjchem-119 174 61 this this DET eurjchem-119 174 62     SPACE eurjchem-119 174 63 reason reason NOUN eurjchem-119 174 64     SPACE eurjchem-119 174 65 plus plus CCONJ eurjchem-119 174 66     SPACE eurjchem-119 174 67 and and CCONJ eurjchem-119 174 68     SPACE eurjchem-119 174 69 minus minus NOUN eurjchem-119 174 70     SPACE eurjchem-119 174 71 states state NOUN eurjchem-119 174 72     SPACE eurjchem-119 174 73 are be AUX eurjchem-119 174 74     SPACE eurjchem-119 174 75 often often ADV eurjchem-119 174 76     SPACE eurjchem-119 174 77 called call VERB eurjchem-119 174 78     SPACE eurjchem-119 174 79 ionic ionic ADJ eurjchem-119 174 80     SPACE eurjchem-119 174 81 and and CCONJ eurjchem-119 174 82     SPACE eurjchem-119 174 83 covalent covalent NOUN eurjchem-119 174 84     SPACE eurjchem-119 174 85 respectively respectively ADV eurjchem-119 174 86     SPACE eurjchem-119 175 1 [ [ X eurjchem-119 175 2 96 96 NUM eurjchem-119 175 3 ] ] PUNCT eurjchem-119 175 4 . . PUNCT eurjchem-119 175 5     SPACE eurjchem-119 175 6 the the DET eurjchem-119 175 7     SPACE eurjchem-119 175 8 actual actual ADJ eurjchem-119 175 9     SPACE eurjchem-119 175 10 sign sign NOUN eurjchem-119 175 11     SPACE eurjchem-119 175 12 of of ADP eurjchem-119 175 13     SPACE eurjchem-119 175 14 the the DET eurjchem-119 175 15     SPACE eurjchem-119 175 16 amplitude amplitude NOUN eurjchem-119 175 17     SPACE eurjchem-119 175 18 for for ADP eurjchem-119 175 19     SPACE eurjchem-119 175 20 every every DET eurjchem-119 175 21     SPACE eurjchem-119 175 22 given give VERB eurjchem-119 175 23     SPACE eurjchem-119 175 24 configuration configuration NOUN eurjchem-119 175 25     SPACE eurjchem-119 175 26 depends depend VERB eurjchem-119 175 27     SPACE eurjchem-119 175 28 on on ADP eurjchem-119 175 29     SPACE eurjchem-119 175 30 the the DET eurjchem-119 175 31     SPACE eurjchem-119 175 32 signs sign NOUN eurjchem-119 175 33     SPACE eurjchem-119 175 34 of of ADP eurjchem-119 175 35     SPACE eurjchem-119 175 36 singly singly ADV eurjchem-119 175 37     SPACE eurjchem-119 175 38 occupied occupy VERB eurjchem-119 175 39     SPACE eurjchem-119 175 40 orbitals orbital NOUN eurjchem-119 175 41     SPACE eurjchem-119 175 42 included include VERB eurjchem-119 175 43     SPACE eurjchem-119 175 44 in in ADP eurjchem-119 175 45     SPACE eurjchem-119 175 46 this this DET eurjchem-119 175 47     SPACE eurjchem-119 175 48 configuration configuration NOUN eurjchem-119 175 49     SPACE eurjchem-119 175 50 and and CCONJ eurjchem-119 175 51     SPACE eurjchem-119 175 52 is be AUX eurjchem-119 175 53     SPACE eurjchem-119 175 54 assigned assign VERB eurjchem-119 175 55     SPACE eurjchem-119 175 56 arbitrary arbitrary ADJ eurjchem-119 175 57     SPACE eurjchem-119 175 58 in in ADP eurjchem-119 175 59     SPACE eurjchem-119 175 60 most most ADJ eurjchem-119 175 61     SPACE eurjchem-119 175 62 of of ADP eurjchem-119 175 63     SPACE eurjchem-119 175 64 software software NOUN eurjchem-119 175 65     SPACE eurjchem-119 175 66 packages package NOUN eurjchem-119 175 67 . . PUNCT eurjchem-119 175 68     SPACE eurjchem-119 176 1 hence hence ADV eurjchem-119 176 2 , , PUNCT eurjchem-119 176 3     SPACE eurjchem-119 176 4 we we PRON eurjchem-119 176 5     SPACE eurjchem-119 176 6 will will AUX eurjchem-119 176 7     SPACE eurjchem-119 176 8 use use VERB eurjchem-119 176 9     SPACE eurjchem-119 176 10 ionic ionic ADJ eurjchem-119 176 11     SPACE eurjchem-119 176 12 and and CCONJ eurjchem-119 176 13     SPACE eurjchem-119 176 14 covalent covalent NOUN eurjchem-119 176 15     SPACE eurjchem-119 176 16 notations notation NOUN eurjchem-119 176 17 , , PUNCT eurjchem-119 176 18     SPACE eurjchem-119 176 19 as as ADP eurjchem-119 176 20     SPACE eurjchem-119 176 21 plus plus CCONJ eurjchem-119 176 22     SPACE eurjchem-119 176 23 and and CCONJ eurjchem-119 176 24     SPACE eurjchem-119 176 25 minus minus ADJ eurjchem-119 176 26     SPACE eurjchem-119 176 27 notations notation NOUN eurjchem-119 176 28     SPACE eurjchem-119 176 29 tend tend VERB eurjchem-119 176 30     SPACE eurjchem-119 176 31 to to PART eurjchem-119 176 32     SPACE eurjchem-119 176 33 be be AUX eurjchem-119 176 34     SPACE eurjchem-119 176 35 misleading misleading ADJ eurjchem-119 176 36 . . PUNCT eurjchem-119 176 37     SPACE eurjchem-119 176 38 similar similar ADJ eurjchem-119 176 39     SPACE eurjchem-119 176 40 to to ADP eurjchem-119 176 41     SPACE eurjchem-119 176 42 the the DET eurjchem-119 176 43     SPACE eurjchem-119 176 44 spatial spatial ADJ eurjchem-119 176 45     SPACE eurjchem-119 176 46 symmetry symmetry NOUN eurjchem-119 176 47 , , PUNCT eurjchem-119 176 48     SPACE eurjchem-119 176 49 the the DET eurjchem-119 176 50     SPACE eurjchem-119 176 51 alternacy alternacy NOUN eurjchem-119 176 52     SPACE eurjchem-119 176 53 symmetry symmetry NOUN eurjchem-119 176 54     SPACE eurjchem-119 176 55 results result VERB eurjchem-119 176 56     SPACE eurjchem-119 176 57 in in ADP eurjchem-119 176 58     SPACE eurjchem-119 176 59 selection selection NOUN eurjchem-119 176 60     SPACE eurjchem-119 176 61 rules rule NOUN eurjchem-119 176 62     SPACE eurjchem-119 176 63 for for ADP eurjchem-119 176 64     SPACE eurjchem-119 176 65 one‐photon one‐photon NOUN eurjchem-119 176 66     SPACE eurjchem-119 176 67 transitions transition NOUN eurjchem-119 176 68 , , PUNCT eurjchem-119 176 69     SPACE eurjchem-119 176 70 as as ADP eurjchem-119 176 71     SPACE eurjchem-119 176 72 the the DET eurjchem-119 176 73     SPACE eurjchem-119 176 74 dipole dipole NOUN eurjchem-119 176 75     SPACE eurjchem-119 176 76 transition transition NOUN eurjchem-119 176 77     SPACE eurjchem-119 176 78 moment moment NOUN eurjchem-119 176 79     SPACE eurjchem-119 176 80 between between ADP eurjchem-119 176 81     SPACE eurjchem-119 176 82 any any DET eurjchem-119 176 83     SPACE eurjchem-119 176 84 two two NUM eurjchem-119 176 85     SPACE eurjchem-119 176 86 ionic ionic ADJ eurjchem-119 176 87     SPACE eurjchem-119 176 88 states state NOUN eurjchem-119 176 89     SPACE eurjchem-119 176 90 or or CCONJ eurjchem-119 176 91     SPACE eurjchem-119 176 92 between between ADP eurjchem-119 176 93     SPACE eurjchem-119 176 94 any any DET eurjchem-119 176 95     SPACE eurjchem-119 176 96 two two NUM eurjchem-119 176 97     SPACE eurjchem-119 176 98 covalent covalent NOUN eurjchem-119 176 99     SPACE eurjchem-119 176 100 states state NOUN eurjchem-119 176 101     SPACE eurjchem-119 176 102 is be AUX eurjchem-119 176 103     SPACE eurjchem-119 176 104 zero zero NUM eurjchem-119 176 105 . . PUNCT eurjchem-119 176 106     SPACE eurjchem-119 176 107 the the DET eurjchem-119 176 108     SPACE eurjchem-119 176 109 ground ground NOUN eurjchem-119 176 110     SPACE eurjchem-119 176 111 state state NOUN eurjchem-119 176 112     SPACE eurjchem-119 176 113 1ag 1ag NOUN eurjchem-119 176 114     SPACE eurjchem-119 176 115 behaves behave VERB eurjchem-119 176 116     SPACE eurjchem-119 176 117 like like ADP eurjchem-119 176 118     SPACE eurjchem-119 176 119 a a DET eurjchem-119 176 120     SPACE eurjchem-119 176 121 covalent covalent NOUN eurjchem-119 176 122     SPACE eurjchem-119 176 123 state state NOUN eurjchem-119 176 124 . . PUNCT eurjchem-119 176 125     SPACE eurjchem-119 177 1 the the DET eurjchem-119 177 2     SPACE eurjchem-119 177 3 excited excited ADJ eurjchem-119 177 4     SPACE eurjchem-119 177 5 configurations configuration NOUN eurjchem-119 177 6     SPACE eurjchem-119 177 7 of of ADP eurjchem-119 177 8     SPACE eurjchem-119 177 9 the the DET eurjchem-119 177 10     SPACE eurjchem-119 177 11 type type NOUN eurjchem-119 177 12     SPACE eurjchem-119 177 13 of of ADP eurjchem-119 177 14     SPACE eurjchem-119 177 15 m→m m→m NOUN eurjchem-119 177 16 ‘ ' PUNCT eurjchem-119 177 17     SPACE eurjchem-119 177 18 behave behave VERB eurjchem-119 177 19     SPACE eurjchem-119 177 20 like like ADP eurjchem-119 177 21     SPACE eurjchem-119 177 22 ionic ionic ADJ eurjchem-119 177 23     SPACE eurjchem-119 177 24 states state NOUN eurjchem-119 177 25     SPACE eurjchem-119 177 26 for for ADP eurjchem-119 177 27     SPACE eurjchem-119 177 28 singlet‐spin singlet‐spin NOUN eurjchem-119 177 29     SPACE eurjchem-119 177 30 states state NOUN eurjchem-119 177 31     SPACE eurjchem-119 177 32 and and CCONJ eurjchem-119 177 33     SPACE eurjchem-119 177 34 covalent covalent NOUN eurjchem-119 177 35     SPACE eurjchem-119 177 36 states state NOUN eurjchem-119 177 37     SPACE eurjchem-119 177 38 for for ADP eurjchem-119 177 39     SPACE eurjchem-119 177 40 triplet‐spin triplet‐spin NOUN eurjchem-119 177 41     SPACE eurjchem-119 177 42 states state NOUN eurjchem-119 177 43 . . PUNCT eurjchem-119 177 44     SPACE eurjchem-119 178 1 the the DET eurjchem-119 178 2     SPACE eurjchem-119 178 3 doubly doubly ADV eurjchem-119 178 4     SPACE eurjchem-119 178 5 excited excited ADJ eurjchem-119 178 6     SPACE eurjchem-119 178 7 configurations configuration NOUN eurjchem-119 178 8     SPACE eurjchem-119 178 9 of of ADP eurjchem-119 178 10     SPACE eurjchem-119 178 11 mm→n’n mm→n’n NOUN eurjchem-119 178 12 ’ ' PUNCT eurjchem-119 178 13     SPACE eurjchem-119 178 14 type type NOUN eurjchem-119 178 15     SPACE eurjchem-119 178 16 behave behave VERB eurjchem-119 178 17     SPACE eurjchem-119 178 18 like like ADP eurjchem-119 178 19     SPACE eurjchem-119 178 20 covalent covalent NOUN eurjchem-119 178 21     SPACE eurjchem-119 178 22 states state NOUN eurjchem-119 178 23     SPACE eurjchem-119 178 24 and and CCONJ eurjchem-119 178 25     SPACE eurjchem-119 178 26 mix mix NOUN eurjchem-119 178 27     SPACE eurjchem-119 178 28 with with ADP eurjchem-119 178 29     SPACE eurjchem-119 178 30 the the DET eurjchem-119 178 31     SPACE eurjchem-119 178 32 singly singly ADV eurjchem-119 178 33     SPACE eurjchem-119 178 34 excited excited ADJ eurjchem-119 178 35     SPACE eurjchem-119 178 36 covalent covalent NOUN eurjchem-119 178 37     SPACE eurjchem-119 178 38 configurations configuration NOUN eurjchem-119 178 39 . . PUNCT eurjchem-119 178 40     SPACE eurjchem-119 179 1 this this PRON eurjchem-119 179 2     SPACE eurjchem-119 179 3 results result VERB eurjchem-119 179 4     SPACE eurjchem-119 179 5 in in ADP eurjchem-119 179 6     SPACE eurjchem-119 179 7 multiconfigurational multiconfigurational ADJ eurjchem-119 179 8     SPACE eurjchem-119 179 9 character character NOUN eurjchem-119 179 10     SPACE eurjchem-119 179 11 of of ADP eurjchem-119 179 12     SPACE eurjchem-119 179 13 the the DET eurjchem-119 179 14     SPACE eurjchem-119 179 15 covalent covalent NOUN eurjchem-119 179 16     SPACE eurjchem-119 179 17 2ag 2ag ADJ eurjchem-119 179 18     SPACE eurjchem-119 179 19 state state NOUN eurjchem-119 179 20     SPACE eurjchem-119 179 21 and and CCONJ eurjchem-119 179 22     SPACE eurjchem-119 179 23 explains explain VERB eurjchem-119 179 24     SPACE eurjchem-119 179 25 why why SCONJ eurjchem-119 179 26     SPACE eurjchem-119 179 27 this this DET eurjchem-119 179 28     SPACE eurjchem-119 179 29 state state NOUN eurjchem-119 179 30     SPACE eurjchem-119 179 31 is be AUX eurjchem-119 179 32     SPACE eurjchem-119 179 33 strongly strongly ADV eurjchem-119 179 34     SPACE eurjchem-119 179 35 stabilized stabilize VERB eurjchem-119 179 36 , , PUNCT eurjchem-119 179 37     SPACE eurjchem-119 179 38 sometimes sometimes ADV eurjchem-119 179 39     SPACE eurjchem-119 179 40 below below ADP eurjchem-119 179 41     SPACE eurjchem-119 179 42 the the DET eurjchem-119 179 43     SPACE eurjchem-119 179 44 ionic ionic ADJ eurjchem-119 179 45     SPACE eurjchem-119 179 46 1bu 1bu ADJ eurjchem-119 179 47     SPACE eurjchem-119 179 48 state state NOUN eurjchem-119 179 49 , , PUNCT eurjchem-119 179 50     SPACE eurjchem-119 179 51 of of ADP eurjchem-119 179 52     SPACE eurjchem-119 179 53 predominantly predominantly ADV eurjchem-119 179 54     SPACE eurjchem-119 179 55 1→1 1→1 ADJ eurjchem-119 179 56 ’ ' PUNCT eurjchem-119 179 57     SPACE eurjchem-119 179 58 nature nature NOUN eurjchem-119 179 59 . . PUNCT eurjchem-119 179 60     SPACE eurjchem-119 180 1 ab­initio ab­initio PROPN eurjchem-119 180 2     SPACE eurjchem-119 180 3 description description NOUN eurjchem-119 180 4     SPACE eurjchem-119 180 5 of of ADP eurjchem-119 180 6     SPACE eurjchem-119 180 7 the the DET eurjchem-119 180 8     SPACE eurjchem-119 180 9 molecular molecular NOUN eurjchem-119 180 10     SPACE eurjchem-119 180 11 excited excited ADJ eurjchem-119 180 12     SPACE eurjchem-119 180 13 states state NOUN eurjchem-119 180 14     SPACE eurjchem-119 180 15 typically typically ADV eurjchem-119 180 16     SPACE eurjchem-119 180 17 starts start VERB eurjchem-119 180 18     SPACE eurjchem-119 180 19 with with ADP eurjchem-119 180 20     SPACE eurjchem-119 180 21 molecular molecular ADJ eurjchem-119 180 22     SPACE eurjchem-119 180 23 orbitals orbital NOUN eurjchem-119 180 24 , , PUNCT eurjchem-119 180 25     SPACE eurjchem-119 180 26 optimized optimize VERB eurjchem-119 180 27     SPACE eurjchem-119 180 28 in in ADP eurjchem-119 180 29     SPACE eurjchem-119 180 30 the the DET eurjchem-119 180 31     SPACE eurjchem-119 180 32 self self NOUN eurjchem-119 180 33     SPACE eurjchem-119 180 34 consistent consistent ADJ eurjchem-119 180 35     SPACE eurjchem-119 180 36 field field NOUN eurjchem-119 180 37     SPACE eurjchem-119 180 38 ( ( PUNCT eurjchem-119 180 39 scf scf PROPN eurjchem-119 180 40 ) ) PUNCT eurjchem-119 180 41     SPACE eurjchem-119 180 42 procedure procedure NOUN eurjchem-119 180 43     SPACE eurjchem-119 180 44 with with ADP eurjchem-119 180 45     SPACE eurjchem-119 180 46 a a DET eurjchem-119 180 47     SPACE eurjchem-119 180 48 single single ADJ eurjchem-119 180 49     SPACE eurjchem-119 180 50 slater slater NOUN eurjchem-119 180 51     SPACE eurjchem-119 180 52 determinant determinant ADJ eurjchem-119 180 53     SPACE eurjchem-119 180 54 wavefunction wavefunction NOUN eurjchem-119 180 55     SPACE eurjchem-119 180 56 of of ADP eurjchem-119 180 57     SPACE eurjchem-119 180 58 the the DET eurjchem-119 180 59     SPACE eurjchem-119 180 60 ground ground NOUN eurjchem-119 180 61     SPACE eurjchem-119 180 62 state state NOUN eurjchem-119 180 63 , , PUNCT eurjchem-119 180 64     SPACE eurjchem-119 180 65 known know VERB eurjchem-119 180 66     SPACE eurjchem-119 180 67 as as ADP eurjchem-119 180 68     SPACE eurjchem-119 180 69 the the DET eurjchem-119 180 70     SPACE eurjchem-119 180 71 restricted restrict VERB eurjchem-119 180 72     SPACE eurjchem-119 180 73 hf hf ADJ eurjchem-119 180 74     SPACE eurjchem-119 180 75 method method NOUN eurjchem-119 180 76 . . PUNCT eurjchem-119 180 77     SPACE eurjchem-119 181 1 excited excited ADJ eurjchem-119 181 2     SPACE eurjchem-119 181 3 states state NOUN eurjchem-119 181 4     SPACE eurjchem-119 181 5 can can AUX eurjchem-119 181 6     SPACE eurjchem-119 181 7 in in ADP eurjchem-119 181 8     SPACE eurjchem-119 181 9 principle principle NOUN eurjchem-119 181 10     SPACE eurjchem-119 181 11 be be AUX eurjchem-119 181 12     SPACE eurjchem-119 181 13 described describe VERB eurjchem-119 181 14     SPACE eurjchem-119 181 15 by by ADP eurjchem-119 181 16     SPACE eurjchem-119 181 17 single single ADJ eurjchem-119 181 18     SPACE eurjchem-119 181 19 determinants determinant NOUN eurjchem-119 181 20     SPACE eurjchem-119 181 21 ( ( PUNCT eurjchem-119 181 22 or or CCONJ eurjchem-119 181 23     SPACE eurjchem-119 181 24 a a DET eurjchem-119 181 25     SPACE eurjchem-119 181 26 couple couple NOUN eurjchem-119 181 27     SPACE eurjchem-119 181 28 of of ADP eurjchem-119 181 29     SPACE eurjchem-119 181 30 determinants determinant NOUN eurjchem-119 181 31 , , PUNCT eurjchem-119 181 32     SPACE eurjchem-119 181 33 for for ADP eurjchem-119 181 34     SPACE eurjchem-119 181 35 open open ADJ eurjchem-119 181 36     SPACE eurjchem-119 181 37 shell shell NOUN eurjchem-119 181 38     SPACE eurjchem-119 181 39 singlets singlet NOUN eurjchem-119 181 40 ) ) PUNCT eurjchem-119 181 41 , , PUNCT eurjchem-119 181 42     SPACE eurjchem-119 181 43 which which PRON eurjchem-119 181 44     SPACE eurjchem-119 181 45 are be AUX eurjchem-119 181 46     SPACE eurjchem-119 181 47 constrained constrain VERB eurjchem-119 181 48     SPACE eurjchem-119 181 49 to to PART eurjchem-119 181 50     SPACE eurjchem-119 181 51 be be AUX eurjchem-119 181 52     SPACE eurjchem-119 181 53 orthogonal orthogonal NOUN eurjchem-119 181 54     SPACE eurjchem-119 181 55 to to ADP eurjchem-119 181 56     SPACE eurjchem-119 181 57 slater slater NOUN eurjchem-119 181 58     SPACE eurjchem-119 181 59 determinants determinant NOUN eurjchem-119 181 60     SPACE eurjchem-119 181 61 of of ADP eurjchem-119 181 62     SPACE eurjchem-119 181 63 the the DET eurjchem-119 181 64     SPACE eurjchem-119 181 65 lower‐lying lower‐lye VERB eurjchem-119 181 66     SPACE eurjchem-119 181 67 states state NOUN eurjchem-119 181 68 . . PUNCT eurjchem-119 181 69     SPACE eurjchem-119 182 1 while while SCONJ eurjchem-119 182 2     SPACE eurjchem-119 182 3 this this DET eurjchem-119 182 4     SPACE eurjchem-119 182 5 approach approach NOUN eurjchem-119 182 6     SPACE eurjchem-119 182 7 works work VERB eurjchem-119 182 8     SPACE eurjchem-119 182 9 reasonably reasonably ADV eurjchem-119 182 10     SPACE eurjchem-119 182 11 well well ADV eurjchem-119 182 12     SPACE eurjchem-119 182 13 at at ADP eurjchem-119 182 14     SPACE eurjchem-119 182 15 the the DET eurjchem-119 182 16     SPACE eurjchem-119 182 17 dft dft NOUN eurjchem-119 182 18     SPACE eurjchem-119 182 19 level level NOUN eurjchem-119 182 20     SPACE eurjchem-119 182 21 [ [ X eurjchem-119 182 22 26,97 26,97 NOUN eurjchem-119 182 23 ] ] X eurjchem-119 182 24 , , PUNCT eurjchem-119 182 25     SPACE eurjchem-119 182 26 the the DET eurjchem-119 182 27     SPACE eurjchem-119 182 28 hf hf NOUN eurjchem-119 182 29     SPACE eurjchem-119 182 30 description description NOUN eurjchem-119 182 31     SPACE eurjchem-119 182 32 of of ADP eurjchem-119 182 33     SPACE eurjchem-119 182 34 excited excited ADJ eurjchem-119 182 35     SPACE eurjchem-119 182 36 states state NOUN eurjchem-119 182 37     SPACE eurjchem-119 182 38 is be AUX eurjchem-119 182 39     SPACE eurjchem-119 182 40 generally generally ADV eurjchem-119 182 41     SPACE eurjchem-119 182 42 inaccurate inaccurate ADJ eurjchem-119 182 43 . . PUNCT eurjchem-119 182 44     SPACE eurjchem-119 183 1 instead instead ADV eurjchem-119 183 2 , , PUNCT eurjchem-119 183 3     SPACE eurjchem-119 183 4 configuration configuration NOUN eurjchem-119 183 5     SPACE eurjchem-119 183 6 interaction interaction NOUN eurjchem-119 183 7     SPACE eurjchem-119 183 8 ( ( PUNCT eurjchem-119 183 9 ci ci NOUN eurjchem-119 183 10 ) ) PUNCT eurjchem-119 183 11     SPACE eurjchem-119 183 12 methods method NOUN eurjchem-119 183 13     SPACE eurjchem-119 183 14 are be AUX eurjchem-119 183 15     SPACE eurjchem-119 183 16 used use VERB eurjchem-119 183 17 , , PUNCT eurjchem-119 183 18     SPACE eurjchem-119 183 19 where where SCONJ eurjchem-119 183 20     SPACE eurjchem-119 183 21 one one NUM eurjchem-119 183 22     SPACE eurjchem-119 183 23 or or CCONJ eurjchem-119 183 24     SPACE eurjchem-119 183 25 more more ADJ eurjchem-119 183 26     SPACE eurjchem-119 183 27 orbitals orbital NOUN eurjchem-119 183 28     SPACE eurjchem-119 183 29 in in ADP eurjchem-119 183 30     SPACE eurjchem-119 183 31 the the DET eurjchem-119 183 32     SPACE eurjchem-119 183 33 hf hf NOUN eurjchem-119 183 34     SPACE eurjchem-119 183 35 determinant determinant ADJ eurjchem-119 183 36     SPACE eurjchem-119 183 37 are be AUX eurjchem-119 183 38     SPACE eurjchem-119 183 39 substituted substitute VERB eurjchem-119 183 40     SPACE eurjchem-119 183 41 with with ADP eurjchem-119 183 42     SPACE eurjchem-119 183 43 unoccupied unoccupied ADJ eurjchem-119 183 44     SPACE eurjchem-119 183 45 orbitals orbital NOUN eurjchem-119 183 46     SPACE eurjchem-119 183 47 to to PART eurjchem-119 183 48     SPACE eurjchem-119 183 49 form form VERB eurjchem-119 183 50     SPACE eurjchem-119 183 51 excited excited ADJ eurjchem-119 183 52     SPACE eurjchem-119 183 53 configurations configuration NOUN eurjchem-119 183 54 . . PUNCT eurjchem-119 183 55     SPACE eurjchem-119 184 1 the the DET eurjchem-119 184 2     SPACE eurjchem-119 184 3 masunov masunov NOUN eurjchem-119 184 4     SPACE eurjchem-119 184 5 and and CCONJ eurjchem-119 184 6     SPACE eurjchem-119 184 7 mikhailov mikhailov PROPN eurjchem-119 184 8     SPACE eurjchem-119 184 9 / / SYM eurjchem-119 184 10     SPACE eurjchem-119 184 11 european european ADJ eurjchem-119 184 12     SPACE eurjchem-119 184 13 journal journal NOUN eurjchem-119 184 14     SPACE eurjchem-119 184 15 of of ADP eurjchem-119 184 16     SPACE eurjchem-119 184 17 chemistry chemistry NOUN eurjchem-119 184 18     SPACE eurjchem-119 184 19 1 1 NUM eurjchem-119 184 20     SPACE eurjchem-119 184 21 ( ( PUNCT eurjchem-119 184 22 2 2 NUM eurjchem-119 184 23 ) ) PUNCT eurjchem-119 184 24     SPACE eurjchem-119 184 25 ( ( PUNCT eurjchem-119 184 26 2010 2010 NUM eurjchem-119 184 27 ) ) PUNCT eurjchem-119 184 28     SPACE eurjchem-119 184 29 142­161 142­161 NUM eurjchem-119 184 30     SPACE eurjchem-119 184 31 147 147 NUM eurjchem-119 184 32     SPACE eurjchem-119 184 33 wavefunction wavefunction NOUN eurjchem-119 184 34     SPACE eurjchem-119 184 35 of of ADP eurjchem-119 184 36     SPACE eurjchem-119 184 37 the the DET eurjchem-119 184 38     SPACE eurjchem-119 184 39 system system NOUN eurjchem-119 184 40     SPACE eurjchem-119 184 41 is be AUX eurjchem-119 184 42     SPACE eurjchem-119 184 43 expressed express VERB eurjchem-119 184 44     SPACE eurjchem-119 184 45 as as ADP eurjchem-119 184 46     SPACE eurjchem-119 184 47 a a DET eurjchem-119 184 48     SPACE eurjchem-119 184 49 linear linear ADJ eurjchem-119 184 50     SPACE eurjchem-119 184 51 combination combination NOUN eurjchem-119 184 52     SPACE eurjchem-119 184 53 of of ADP eurjchem-119 184 54     SPACE eurjchem-119 184 55 these these DET eurjchem-119 184 56     SPACE eurjchem-119 184 57 configurations configuration NOUN eurjchem-119 184 58     SPACE eurjchem-119 184 59 and and CCONJ eurjchem-119 184 60     SPACE eurjchem-119 184 61 electronic electronic ADJ eurjchem-119 184 62     SPACE eurjchem-119 184 63 states state NOUN eurjchem-119 184 64     SPACE eurjchem-119 184 65 are be AUX eurjchem-119 184 66     SPACE eurjchem-119 184 67 found find VERB eurjchem-119 184 68     SPACE eurjchem-119 184 69 by by ADP eurjchem-119 184 70     SPACE eurjchem-119 184 71 diagonalization diagonalization NOUN eurjchem-119 184 72     SPACE eurjchem-119 184 73 of of ADP eurjchem-119 184 74     SPACE eurjchem-119 184 75 the the DET eurjchem-119 184 76     SPACE eurjchem-119 184 77 hamiltonian hamiltonian NOUN eurjchem-119 184 78 . . PUNCT eurjchem-119 184 79     SPACE eurjchem-119 185 1 all all DET eurjchem-119 185 2     SPACE eurjchem-119 185 3 possible possible ADJ eurjchem-119 185 4     SPACE eurjchem-119 185 5 substitutions substitution NOUN eurjchem-119 185 6     SPACE eurjchem-119 185 7 in in ADP eurjchem-119 185 8     SPACE eurjchem-119 185 9 the the DET eurjchem-119 185 10     SPACE eurjchem-119 185 11 hf hf NOUN eurjchem-119 185 12     SPACE eurjchem-119 185 13 determinant determinant ADJ eurjchem-119 185 14     SPACE eurjchem-119 185 15 yield yield NOUN eurjchem-119 185 16     SPACE eurjchem-119 185 17 the the DET eurjchem-119 185 18     SPACE eurjchem-119 185 19 full full ADJ eurjchem-119 185 20     SPACE eurjchem-119 185 21 configuration configuration NOUN eurjchem-119 185 22     SPACE eurjchem-119 185 23 interactions interaction NOUN eurjchem-119 185 24     SPACE eurjchem-119 185 25 method method NOUN eurjchem-119 185 26     SPACE eurjchem-119 185 27 ( ( PUNCT eurjchem-119 185 28 fci fci NOUN eurjchem-119 185 29 ) ) PUNCT eurjchem-119 185 30 . . PUNCT eurjchem-119 185 31     SPACE eurjchem-119 186 1 it it PRON eurjchem-119 186 2     SPACE eurjchem-119 186 3 gives give VERB eurjchem-119 186 4     SPACE eurjchem-119 186 5 an an DET eurjchem-119 186 6     SPACE eurjchem-119 186 7 exact exact ADJ eurjchem-119 186 8     SPACE eurjchem-119 186 9 solution solution NOUN eurjchem-119 186 10     SPACE eurjchem-119 186 11 to to ADP eurjchem-119 186 12     SPACE eurjchem-119 186 13 the the DET eurjchem-119 186 14     SPACE eurjchem-119 186 15 schrödinger schrödinger ADJ eurjchem-119 186 16     SPACE eurjchem-119 186 17 equation equation NOUN eurjchem-119 186 18     SPACE eurjchem-119 186 19 for for ADP eurjchem-119 186 20     SPACE eurjchem-119 186 21 a a DET eurjchem-119 186 22     SPACE eurjchem-119 186 23 given give VERB eurjchem-119 186 24     SPACE eurjchem-119 186 25 atomic atomic ADJ eurjchem-119 186 26     SPACE eurjchem-119 186 27 basis basis NOUN eurjchem-119 186 28     SPACE eurjchem-119 187 1 [ [ X eurjchem-119 187 2 98 98 NUM eurjchem-119 187 3 ] ] PUNCT eurjchem-119 187 4 . . PUNCT eurjchem-119 187 5     SPACE eurjchem-119 187 6 the the DET eurjchem-119 187 7     SPACE eurjchem-119 187 8 exponential exponential ADJ eurjchem-119 187 9     SPACE eurjchem-119 187 10 growth growth NOUN eurjchem-119 187 11     SPACE eurjchem-119 187 12 of of ADP eurjchem-119 187 13     SPACE eurjchem-119 187 14 the the DET eurjchem-119 187 15     SPACE eurjchem-119 187 16 computational computational ADJ eurjchem-119 187 17     SPACE eurjchem-119 187 18 effort effort NOUN eurjchem-119 187 19     SPACE eurjchem-119 187 20 with with ADP eurjchem-119 187 21     SPACE eurjchem-119 187 22 the the DET eurjchem-119 187 23     SPACE eurjchem-119 187 24 size size NOUN eurjchem-119 187 25     SPACE eurjchem-119 187 26 of of ADP eurjchem-119 187 27     SPACE eurjchem-119 187 28 the the DET eurjchem-119 187 29     SPACE eurjchem-119 187 30 system system NOUN eurjchem-119 187 31     SPACE eurjchem-119 187 32 makes make VERB eurjchem-119 187 33     SPACE eurjchem-119 187 34 fci fci NOUN eurjchem-119 187 35     SPACE eurjchem-119 187 36 attainable attainable ADJ eurjchem-119 187 37     SPACE eurjchem-119 187 38 only only ADV eurjchem-119 187 39     SPACE eurjchem-119 187 40 for for ADP eurjchem-119 187 41     SPACE eurjchem-119 187 42 very very ADV eurjchem-119 187 43     SPACE eurjchem-119 187 44 small small ADJ eurjchem-119 187 45     SPACE eurjchem-119 187 46 molecular molecular ADJ eurjchem-119 187 47     SPACE eurjchem-119 187 48 systems system NOUN eurjchem-119 187 49 , , PUNCT eurjchem-119 187 50     SPACE eurjchem-119 187 51 and and CCONJ eurjchem-119 187 52     SPACE eurjchem-119 187 53 for for ADP eurjchem-119 187 54     SPACE eurjchem-119 187 55 practical practical ADJ eurjchem-119 187 56     SPACE eurjchem-119 187 57 reasons reason NOUN eurjchem-119 187 58     SPACE eurjchem-119 187 59 various various ADJ eurjchem-119 187 60     SPACE eurjchem-119 187 61 truncation truncation NOUN eurjchem-119 187 62     SPACE eurjchem-119 187 63 schemes scheme NOUN eurjchem-119 187 64     SPACE eurjchem-119 187 65 are be AUX eurjchem-119 187 66     SPACE eurjchem-119 187 67 introduced introduce VERB eurjchem-119 187 68 . . PUNCT eurjchem-119 187 69     SPACE eurjchem-119 188 1 the the DET eurjchem-119 188 2     SPACE eurjchem-119 188 3 simplest simple ADJ eurjchem-119 188 4     SPACE eurjchem-119 188 5 scheme scheme NOUN eurjchem-119 188 6     SPACE eurjchem-119 188 7 restricts restrict VERB eurjchem-119 188 8     SPACE eurjchem-119 188 9 the the DET eurjchem-119 188 10     SPACE eurjchem-119 188 11 expansion expansion NOUN eurjchem-119 188 12     SPACE eurjchem-119 188 13 of of ADP eurjchem-119 188 14     SPACE eurjchem-119 188 15 the the DET eurjchem-119 188 16     SPACE eurjchem-119 188 17 wavefunction wavefunction NOUN eurjchem-119 188 18     SPACE eurjchem-119 188 19 to to ADP eurjchem-119 188 20     SPACE eurjchem-119 188 21 single single ADJ eurjchem-119 188 22     SPACE eurjchem-119 188 23 substitutions substitution NOUN eurjchem-119 188 24     SPACE eurjchem-119 188 25 ( ( PUNCT eurjchem-119 188 26 ci ci NOUN eurjchem-119 188 27     SPACE eurjchem-119 188 28 singles single NOUN eurjchem-119 188 29 , , PUNCT eurjchem-119 188 30     SPACE eurjchem-119 188 31 or or CCONJ eurjchem-119 188 32     SPACE eurjchem-119 188 33 cis cis NOUN eurjchem-119 188 34 ) ) PUNCT eurjchem-119 188 35 , , PUNCT eurjchem-119 188 36     SPACE eurjchem-119 188 37 another another DET eurjchem-119 188 38     SPACE eurjchem-119 188 39 one one NUM eurjchem-119 188 40     SPACE eurjchem-119 188 41 limits limit VERB eurjchem-119 188 42     SPACE eurjchem-119 188 43 the the DET eurjchem-119 188 44     SPACE eurjchem-119 188 45 substitutions substitution NOUN eurjchem-119 188 46     SPACE eurjchem-119 188 47 to to ADP eurjchem-119 188 48     SPACE eurjchem-119 188 49 singles single NOUN eurjchem-119 188 50     SPACE eurjchem-119 188 51 and and CCONJ eurjchem-119 188 52     SPACE eurjchem-119 188 53 doubles double VERB eurjchem-119 188 54     SPACE eurjchem-119 188 55 ( ( PUNCT eurjchem-119 188 56 cisd cisd PROPN eurjchem-119 188 57 ) ) PUNCT eurjchem-119 188 58 . . PUNCT eurjchem-119 188 59     SPACE eurjchem-119 188 60 to to PART eurjchem-119 188 61     SPACE eurjchem-119 188 62 reduce reduce VERB eurjchem-119 188 63     SPACE eurjchem-119 188 64 the the DET eurjchem-119 188 65     SPACE eurjchem-119 188 66 computational computational ADJ eurjchem-119 188 67     SPACE eurjchem-119 188 68 effort effort NOUN eurjchem-119 188 69 , , PUNCT eurjchem-119 188 70     SPACE eurjchem-119 188 71 amplitudes amplitude NOUN eurjchem-119 188 72     SPACE eurjchem-119 188 73 for for ADP eurjchem-119 188 74     SPACE eurjchem-119 188 75 double double ADJ eurjchem-119 188 76     SPACE eurjchem-119 188 77 substitutions substitution NOUN eurjchem-119 188 78     SPACE eurjchem-119 188 79 can can AUX eurjchem-119 188 80     SPACE eurjchem-119 188 81 be be AUX eurjchem-119 188 82     SPACE eurjchem-119 188 83 evaluated evaluate VERB eurjchem-119 188 84     SPACE eurjchem-119 188 85 perturbatively perturbatively ADV eurjchem-119 188 86     SPACE eurjchem-119 188 87 ( ( PUNCT eurjchem-119 188 88 instead instead ADV eurjchem-119 188 89     SPACE eurjchem-119 188 90 of of ADP eurjchem-119 188 91     SPACE eurjchem-119 188 92 the the DET eurjchem-119 188 93     SPACE eurjchem-119 188 94 variational variational ADJ eurjchem-119 188 95     SPACE eurjchem-119 188 96 approach approach NOUN eurjchem-119 188 97 ) ) PUNCT eurjchem-119 188 98 , , PUNCT eurjchem-119 188 99     SPACE eurjchem-119 188 100 resulting result VERB eurjchem-119 188 101     SPACE eurjchem-119 188 102 in in ADP eurjchem-119 188 103     SPACE eurjchem-119 188 104 the the DET eurjchem-119 188 105     SPACE eurjchem-119 188 106 cis(d cis(d NOUN eurjchem-119 188 107 ) ) PUNCT eurjchem-119 188 108     SPACE eurjchem-119 188 109 method method NOUN eurjchem-119 188 110     SPACE eurjchem-119 188 111 [ [ X eurjchem-119 188 112 99 99 NUM eurjchem-119 188 113 ] ] PUNCT eurjchem-119 188 114 . . PUNCT eurjchem-119 188 115     SPACE eurjchem-119 188 116 when when SCONJ eurjchem-119 188 117     SPACE eurjchem-119 188 118 applied apply VERB eurjchem-119 188 119     SPACE eurjchem-119 188 120 to to ADP eurjchem-119 188 121     SPACE eurjchem-119 188 122 the the DET eurjchem-119 188 123     SPACE eurjchem-119 188 124 ground ground NOUN eurjchem-119 188 125     SPACE eurjchem-119 188 126 state state NOUN eurjchem-119 188 127 , , PUNCT eurjchem-119 188 128     SPACE eurjchem-119 188 129 the the DET eurjchem-119 188 130     SPACE eurjchem-119 188 131 method method NOUN eurjchem-119 188 132     SPACE eurjchem-119 188 133 is be AUX eurjchem-119 188 134     SPACE eurjchem-119 188 135 known know VERB eurjchem-119 188 136     SPACE eurjchem-119 188 137 as as ADP eurjchem-119 188 138     SPACE eurjchem-119 188 139 mp2 mp2 NOUN eurjchem-119 188 140     SPACE eurjchem-119 188 141 ( ( PUNCT eurjchem-119 188 142 moeller‐plesset moeller‐plesset PROPN eurjchem-119 188 143     SPACE eurjchem-119 188 144 second second ADJ eurjchem-119 188 145     SPACE eurjchem-119 188 146 order order NOUN eurjchem-119 188 147     SPACE eurjchem-119 188 148 perturbation perturbation NOUN eurjchem-119 188 149     SPACE eurjchem-119 188 150 theory theory NOUN eurjchem-119 188 151 ) ) PUNCT eurjchem-119 188 152 . . PUNCT eurjchem-119 188 153       SPACE eurjchem-119 189 1 second‐order second‐order ADJ eurjchem-119 189 2     SPACE eurjchem-119 189 3 algebraic algebraic ADJ eurjchem-119 189 4     SPACE eurjchem-119 189 5 diagrammatic diagrammatic ADJ eurjchem-119 189 6     SPACE eurjchem-119 189 7 construction construction NOUN eurjchem-119 189 8     SPACE eurjchem-119 189 9 presents present NOUN eurjchem-119 189 10     SPACE eurjchem-119 189 11 yet yet ADV eurjchem-119 189 12     SPACE eurjchem-119 189 13 another another DET eurjchem-119 189 14     SPACE eurjchem-119 189 15 perturbation perturbation NOUN eurjchem-119 189 16     SPACE eurjchem-119 189 17 correction correction NOUN eurjchem-119 189 18     SPACE eurjchem-119 189 19 method method NOUN eurjchem-119 189 20 , , PUNCT eurjchem-119 189 21     SPACE eurjchem-119 189 22 where where SCONJ eurjchem-119 189 23     SPACE eurjchem-119 189 24 the the DET eurjchem-119 189 25     SPACE eurjchem-119 189 26 correction correction NOUN eurjchem-119 189 27     SPACE eurjchem-119 189 28 is be AUX eurjchem-119 189 29     SPACE eurjchem-119 189 30 applied apply VERB eurjchem-119 189 31     SPACE eurjchem-119 189 32 to to ADP eurjchem-119 189 33     SPACE eurjchem-119 189 34 the the DET eurjchem-119 189 35     SPACE eurjchem-119 189 36 matrix matrix NOUN eurjchem-119 189 37     SPACE eurjchem-119 189 38 elements element NOUN eurjchem-119 189 39     SPACE eurjchem-119 189 40 before before ADP eurjchem-119 189 41     SPACE eurjchem-119 189 42 solving solve VERB eurjchem-119 189 43     SPACE eurjchem-119 189 44 cis cis NOUN eurjchem-119 189 45     SPACE eurjchem-119 189 46 equations equation NOUN eurjchem-119 189 47     SPACE eurjchem-119 190 1 [ [ X eurjchem-119 190 2 100 100 NUM eurjchem-119 190 3 ] ] PUNCT eurjchem-119 190 4 . . PUNCT eurjchem-119 190 5     SPACE eurjchem-119 190 6 variational variational ADJ eurjchem-119 190 7     SPACE eurjchem-119 190 8 cisd cisd NOUN eurjchem-119 190 9     SPACE eurjchem-119 190 10 description description NOUN eurjchem-119 190 11     SPACE eurjchem-119 190 12 for for ADP eurjchem-119 190 13     SPACE eurjchem-119 190 14 the the DET eurjchem-119 190 15     SPACE eurjchem-119 190 16 ground ground NOUN eurjchem-119 190 17     SPACE eurjchem-119 190 18 state state NOUN eurjchem-119 190 19     SPACE eurjchem-119 190 20 is be AUX eurjchem-119 190 21     SPACE eurjchem-119 190 22 known know VERB eurjchem-119 190 23     SPACE eurjchem-119 190 24 not not PART eurjchem-119 190 25     SPACE eurjchem-119 190 26 to to PART eurjchem-119 190 27     SPACE eurjchem-119 190 28 be be AUX eurjchem-119 190 29     SPACE eurjchem-119 190 30 size‐consistent size‐consistent ADJ eurjchem-119 190 31 , , PUNCT eurjchem-119 190 32     SPACE eurjchem-119 190 33 which which PRON eurjchem-119 190 34     SPACE eurjchem-119 190 35 decreases decrease VERB eurjchem-119 190 36     SPACE eurjchem-119 190 37 its its PRON eurjchem-119 190 38     SPACE eurjchem-119 190 39 accuracy accuracy NOUN eurjchem-119 190 40     SPACE eurjchem-119 190 41 for for ADP eurjchem-119 190 42     SPACE eurjchem-119 190 43 the the DET eurjchem-119 190 44     SPACE eurjchem-119 190 45 larger large ADJ eurjchem-119 190 46     SPACE eurjchem-119 190 47 molecules molecule NOUN eurjchem-119 190 48 . . PUNCT eurjchem-119 190 49     SPACE eurjchem-119 190 50 in in ADP eurjchem-119 190 51     SPACE eurjchem-119 190 52 order order NOUN eurjchem-119 190 53     SPACE eurjchem-119 190 54 to to PART eurjchem-119 190 55     SPACE eurjchem-119 190 56 maintain maintain VERB eurjchem-119 190 57     SPACE eurjchem-119 190 58 size‐ size‐ PART eurjchem-119 190 59 consistency consistency NOUN eurjchem-119 190 60 , , PUNCT eurjchem-119 190 61     SPACE eurjchem-119 190 62 selected select VERB eurjchem-119 190 63     SPACE eurjchem-119 190 64 triple triple ADJ eurjchem-119 190 65     SPACE eurjchem-119 190 66 and and CCONJ eurjchem-119 190 67     SPACE eurjchem-119 190 68 quadruple quadruple NOUN eurjchem-119 190 69     SPACE eurjchem-119 190 70 excitations excitation NOUN eurjchem-119 190 71     SPACE eurjchem-119 190 72 are be AUX eurjchem-119 190 73     SPACE eurjchem-119 190 74 added add VERB eurjchem-119 190 75     SPACE eurjchem-119 190 76 to to ADP eurjchem-119 190 77     SPACE eurjchem-119 190 78 the the DET eurjchem-119 190 79     SPACE eurjchem-119 190 80 wavefunction wavefunction NOUN eurjchem-119 190 81     SPACE eurjchem-119 190 82 in in ADP eurjchem-119 190 83     SPACE eurjchem-119 190 84 the the DET eurjchem-119 190 85     SPACE eurjchem-119 190 86 form form NOUN eurjchem-119 190 87     SPACE eurjchem-119 190 88 of of ADP eurjchem-119 190 89     SPACE eurjchem-119 190 90 products product NOUN eurjchem-119 190 91     SPACE eurjchem-119 190 92 of of ADP eurjchem-119 190 93     SPACE eurjchem-119 190 94 single single ADJ eurjchem-119 190 95     SPACE eurjchem-119 190 96 and and CCONJ eurjchem-119 190 97     SPACE eurjchem-119 190 98 double double ADJ eurjchem-119 190 99     SPACE eurjchem-119 190 100 excited excited ADJ eurjchem-119 190 101     SPACE eurjchem-119 190 102 configurations configuration NOUN eurjchem-119 190 103 . . PUNCT eurjchem-119 190 104     SPACE eurjchem-119 191 1 their their PRON eurjchem-119 191 2     SPACE eurjchem-119 191 3 amplitudes amplitude NOUN eurjchem-119 191 4     SPACE eurjchem-119 191 5 are be AUX eurjchem-119 191 6     SPACE eurjchem-119 191 7 also also ADV eurjchem-119 191 8     SPACE eurjchem-119 191 9 taken take VERB eurjchem-119 191 10     SPACE eurjchem-119 191 11 as as ADP eurjchem-119 191 12     SPACE eurjchem-119 191 13 products product NOUN eurjchem-119 191 14     SPACE eurjchem-119 191 15 rather rather ADV eurjchem-119 191 16     SPACE eurjchem-119 191 17 than than SCONJ eurjchem-119 191 18     SPACE eurjchem-119 191 19 evaluated evaluate VERB eurjchem-119 191 20     SPACE eurjchem-119 191 21 independently independently ADV eurjchem-119 191 22 . . PUNCT eurjchem-119 191 23     SPACE eurjchem-119 191 24 this this DET eurjchem-119 191 25     SPACE eurjchem-119 191 26 approach approach NOUN eurjchem-119 191 27     SPACE eurjchem-119 191 28 results result NOUN eurjchem-119 191 29     SPACE eurjchem-119 191 30 in in ADP eurjchem-119 191 31     SPACE eurjchem-119 191 32 coupled couple VERB eurjchem-119 191 33     SPACE eurjchem-119 191 34 cluster cluster NOUN eurjchem-119 191 35     SPACE eurjchem-119 191 36 expansions expansion NOUN eurjchem-119 191 37     SPACE eurjchem-119 191 38 ( ( PUNCT eurjchem-119 191 39 ccsd ccsd PROPN eurjchem-119 191 40 , , PUNCT eurjchem-119 191 41     SPACE eurjchem-119 191 42 cc2 cc2 NOUN eurjchem-119 191 43 , , PUNCT eurjchem-119 191 44     SPACE eurjchem-119 191 45 etc etc X eurjchem-119 191 46 . . X eurjchem-119 191 47 ) ) PUNCT eurjchem-119 191 48     SPACE eurjchem-119 192 1 [ [ X eurjchem-119 192 2 101 101 NUM eurjchem-119 192 3 ] ] PUNCT eurjchem-119 192 4 . . PUNCT eurjchem-119 192 5     SPACE eurjchem-119 192 6 at at ADP eurjchem-119 192 7     SPACE eurjchem-119 192 8 the the DET eurjchem-119 192 9     SPACE eurjchem-119 192 10 moment moment NOUN eurjchem-119 192 11     SPACE eurjchem-119 192 12 couple couple NOUN eurjchem-119 192 13     SPACE eurjchem-119 192 14 cluster cluster NOUN eurjchem-119 192 15     SPACE eurjchem-119 192 16 methodology methodology NOUN eurjchem-119 192 17     SPACE eurjchem-119 192 18 provides provide VERB eurjchem-119 192 19     SPACE eurjchem-119 192 20 arguably arguably ADV eurjchem-119 192 21     SPACE eurjchem-119 192 22 the the DET eurjchem-119 192 23     SPACE eurjchem-119 192 24 best good ADJ eurjchem-119 192 25     SPACE eurjchem-119 192 26 accuracy accuracy NOUN eurjchem-119 192 27 / / SYM eurjchem-119 192 28 cost cost NOUN eurjchem-119 192 29     SPACE eurjchem-119 192 30 ratio ratio NOUN eurjchem-119 192 31     SPACE eurjchem-119 192 32 among among ADP eurjchem-119 192 33     SPACE eurjchem-119 192 34 wavefunction wavefunction NOUN eurjchem-119 192 35     SPACE eurjchem-119 192 36 based base VERB eurjchem-119 192 37     SPACE eurjchem-119 192 38 methods method NOUN eurjchem-119 192 39 . . PUNCT eurjchem-119 192 40     SPACE eurjchem-119 193 1 the the DET eurjchem-119 193 2     SPACE eurjchem-119 193 3 ci ci NOUN eurjchem-119 193 4     SPACE eurjchem-119 193 5 method method NOUN eurjchem-119 193 6 , , PUNCT eurjchem-119 193 7     SPACE eurjchem-119 193 8 based base VERB eurjchem-119 193 9     SPACE eurjchem-119 193 10 on on ADP eurjchem-119 193 11     SPACE eurjchem-119 193 12 the the DET eurjchem-119 193 13     SPACE eurjchem-119 193 14 cc cc NOUN eurjchem-119 193 15     SPACE eurjchem-119 193 16 reference reference NOUN eurjchem-119 193 17     SPACE eurjchem-119 193 18 ( ( PUNCT eurjchem-119 193 19 sac‐ci sac‐ci PROPN eurjchem-119 193 20 ) ) PUNCT eurjchem-119 193 21     SPACE eurjchem-119 194 1 [ [ X eurjchem-119 194 2 102,103 102,103 NUM eurjchem-119 194 3 ] ] PUNCT eurjchem-119 194 4     SPACE eurjchem-119 194 5 extends extend VERB eurjchem-119 194 6     SPACE eurjchem-119 194 7 this this DET eurjchem-119 194 8     SPACE eurjchem-119 194 9 treatment treatment NOUN eurjchem-119 194 10     SPACE eurjchem-119 194 11 to to ADP eurjchem-119 194 12     SPACE eurjchem-119 194 13 the the DET eurjchem-119 194 14     SPACE eurjchem-119 194 15 excited excited ADJ eurjchem-119 194 16     SPACE eurjchem-119 194 17 states state NOUN eurjchem-119 194 18 . . PUNCT eurjchem-119 194 19     SPACE eurjchem-119 195 1 both both PRON eurjchem-119 195 2     SPACE eurjchem-119 195 3 single single ADJ eurjchem-119 195 4     SPACE eurjchem-119 195 5 and and CCONJ eurjchem-119 195 6     SPACE eurjchem-119 195 7 double double ADJ eurjchem-119 195 8     SPACE eurjchem-119 195 9 ( ( PUNCT eurjchem-119 195 10 sd‐r sd‐r NOUN eurjchem-119 195 11 ) ) PUNCT eurjchem-119 195 12     SPACE eurjchem-119 196 1 [ [ X eurjchem-119 196 2 104 104 NUM eurjchem-119 196 3 ] ] SYM eurjchem-119 196 4     SPACE eurjchem-119 196 5 and and CCONJ eurjchem-119 196 6     SPACE eurjchem-119 196 7 up up ADV eurjchem-119 196 8     SPACE eurjchem-119 196 9 to to PART eurjchem-119 196 10     SPACE eurjchem-119 196 11 sixth‐order sixth‐order NOUN eurjchem-119 196 12     SPACE eurjchem-119 196 13 ( ( PUNCT eurjchem-119 196 14 general‐r general‐r NOUN eurjchem-119 196 15 ) ) PUNCT eurjchem-119 196 16     SPACE eurjchem-119 197 1 [ [ X eurjchem-119 197 2 103 103 NUM eurjchem-119 197 3 ] ] SYM eurjchem-119 197 4     SPACE eurjchem-119 197 5 excitation excitation NOUN eurjchem-119 197 6     SPACE eurjchem-119 197 7 truncation truncation NOUN eurjchem-119 197 8     SPACE eurjchem-119 197 9 schemes scheme NOUN eurjchem-119 197 10     SPACE eurjchem-119 197 11 were be AUX eurjchem-119 197 12     SPACE eurjchem-119 197 13 developed develop VERB eurjchem-119 197 14 . . PUNCT eurjchem-119 197 15     SPACE eurjchem-119 198 1 both both DET eurjchem-119 198 2     SPACE eurjchem-119 198 3 sd‐r sd‐r NOUN eurjchem-119 198 4     SPACE eurjchem-119 198 5 and and CCONJ eurjchem-119 198 6     SPACE eurjchem-119 198 7 general‐r general‐r NOUN eurjchem-119 198 8     SPACE eurjchem-119 198 9 were be AUX eurjchem-119 198 10     SPACE eurjchem-119 198 11 shown show VERB eurjchem-119 198 12     SPACE eurjchem-119 198 13 to to PART eurjchem-119 198 14     SPACE eurjchem-119 198 15 yield yield VERB eurjchem-119 198 16     SPACE eurjchem-119 198 17 similar similar ADJ eurjchem-119 198 18     SPACE eurjchem-119 198 19 results result NOUN eurjchem-119 198 20     SPACE eurjchem-119 198 21 for for ADP eurjchem-119 198 22     SPACE eurjchem-119 198 23 the the DET eurjchem-119 198 24     SPACE eurjchem-119 198 25 2ag 2ag ADJ eurjchem-119 198 26     SPACE eurjchem-119 198 27 state state NOUN eurjchem-119 198 28     SPACE eurjchem-119 198 29 of of ADP eurjchem-119 198 30     SPACE eurjchem-119 198 31 trans‐butadiene trans‐butadiene NOUN eurjchem-119 198 32 . . PUNCT eurjchem-119 198 33     SPACE eurjchem-119 199 1 the the DET eurjchem-119 199 2     SPACE eurjchem-119 199 3 results result NOUN eurjchem-119 199 4     SPACE eurjchem-119 199 5 for for ADP eurjchem-119 199 6     SPACE eurjchem-119 199 7 the the DET eurjchem-119 199 8     SPACE eurjchem-119 199 9 singlet singlet NOUN eurjchem-119 199 10     SPACE eurjchem-119 199 11 ππ*‐states ππ*‐state NOUN eurjchem-119 199 12     SPACE eurjchem-119 199 13 of of ADP eurjchem-119 199 14     SPACE eurjchem-119 199 15 butadiene butadiene NOUN eurjchem-119 199 16     SPACE eurjchem-119 199 17 are be AUX eurjchem-119 199 18     SPACE eurjchem-119 199 19 presented present VERB eurjchem-119 199 20     SPACE eurjchem-119 199 21 in in ADP eurjchem-119 199 22     SPACE eurjchem-119 199 23 table table NOUN eurjchem-119 199 24     SPACE eurjchem-119 199 25 1 1 NUM eurjchem-119 199 26 . . PUNCT eurjchem-119 199 27     SPACE eurjchem-119 199 28 the the DET eurjchem-119 199 29     SPACE eurjchem-119 199 30 reader reader NOUN eurjchem-119 199 31     SPACE eurjchem-119 199 32 can can AUX eurjchem-119 199 33     SPACE eurjchem-119 199 34 find find VERB eurjchem-119 199 35     SPACE eurjchem-119 199 36 these these PRON eurjchem-119 199 37     SPACE eurjchem-119 199 38 and and CCONJ eurjchem-119 199 39     SPACE eurjchem-119 199 40 other other ADJ eurjchem-119 199 41     SPACE eurjchem-119 199 42 results result NOUN eurjchem-119 199 43     SPACE eurjchem-119 199 44 on on ADP eurjchem-119 199 45     SPACE eurjchem-119 199 46 hexatriene hexatriene NOUN eurjchem-119 199 47     SPACE eurjchem-119 199 48 and and CCONJ eurjchem-119 199 49     SPACE eurjchem-119 199 50 octatetraene octatetraene NOUN eurjchem-119 199 51     SPACE eurjchem-119 199 52 in in ADP eurjchem-119 199 53     SPACE eurjchem-119 199 54 ref ref NOUN eurjchem-119 199 55 . . PUNCT eurjchem-119 199 56     SPACE eurjchem-119 200 1 [ [ X eurjchem-119 200 2 92 92 NUM eurjchem-119 200 3 ] ] PUNCT eurjchem-119 200 4 . . PUNCT eurjchem-119 200 5     SPACE eurjchem-119 201 1 the the DET eurjchem-119 201 2     SPACE eurjchem-119 201 3 chemical chemical NOUN eurjchem-119 201 4     SPACE eurjchem-119 201 5 structure structure NOUN eurjchem-119 201 6     SPACE eurjchem-119 201 7 of of ADP eurjchem-119 201 8     SPACE eurjchem-119 201 9 trans tran NOUN eurjchem-119 201 10     SPACE eurjchem-119 201 11 butadiene butadiene NOUN eurjchem-119 201 12     SPACE eurjchem-119 201 13 is be AUX eurjchem-119 201 14     SPACE eurjchem-119 201 15 shown show VERB eurjchem-119 201 16     SPACE eurjchem-119 201 17 in in ADP eurjchem-119 201 18     SPACE eurjchem-119 201 19 scheme scheme NOUN eurjchem-119 201 20     SPACE eurjchem-119 201 21 2 2 NUM eurjchem-119 201 22 . . PUNCT eurjchem-119 201 23                 SPACE eurjchem-119 201 24 scheme scheme NOUN eurjchem-119 201 25     SPACE eurjchem-119 201 26 2 2 NUM eurjchem-119 201 27 . . PUNCT eurjchem-119 201 28     SPACE eurjchem-119 201 29 trans‐butadiene trans‐butadiene PROPN eurjchem-119 201 30 . . PUNCT eurjchem-119 201 31         SPACE eurjchem-119 202 1 a a DET eurjchem-119 202 2     SPACE eurjchem-119 202 3 close close ADJ eurjchem-119 202 4     SPACE eurjchem-119 202 5 examination examination NOUN eurjchem-119 202 6     SPACE eurjchem-119 202 7 of of ADP eurjchem-119 202 8     SPACE eurjchem-119 202 9 the the DET eurjchem-119 202 10     SPACE eurjchem-119 202 11 major major ADJ eurjchem-119 202 12     SPACE eurjchem-119 202 13 configurations configuration NOUN eurjchem-119 202 14     SPACE eurjchem-119 202 15 in in ADP eurjchem-119 202 16     SPACE eurjchem-119 202 17 the the DET eurjchem-119 202 18     SPACE eurjchem-119 202 19 sac‐ sac‐ PROPN eurjchem-119 202 20 ci ci PROPN eurjchem-119 202 21     SPACE eurjchem-119 202 22 wavefunction wavefunction NOUN eurjchem-119 202 23     SPACE eurjchem-119 202 24 reveals reveal VERB eurjchem-119 202 25     SPACE eurjchem-119 202 26 that that SCONJ eurjchem-119 202 27     SPACE eurjchem-119 202 28 the the DET eurjchem-119 202 29     SPACE eurjchem-119 202 30 alternacy alternacy NOUN eurjchem-119 202 31     SPACE eurjchem-119 202 32 symmetry symmetry NOUN eurjchem-119 202 33     SPACE eurjchem-119 202 34 classification classification NOUN eurjchem-119 202 35     SPACE eurjchem-119 202 36 into into ADP eurjchem-119 202 37     SPACE eurjchem-119 202 38 ionic ionic ADJ eurjchem-119 202 39     SPACE eurjchem-119 202 40 and and CCONJ eurjchem-119 202 41     SPACE eurjchem-119 202 42 covalent covalent NOUN eurjchem-119 202 43     SPACE eurjchem-119 202 44 states state NOUN eurjchem-119 202 45     SPACE eurjchem-119 202 46 approximately approximately ADV eurjchem-119 202 47     SPACE eurjchem-119 202 48 holds hold VERB eurjchem-119 202 49 . . PUNCT eurjchem-119 202 50     SPACE eurjchem-119 203 1 out out ADP eurjchem-119 203 2     SPACE eurjchem-119 203 3 of of ADP eurjchem-119 203 4     SPACE eurjchem-119 203 5 two two NUM eurjchem-119 203 6     SPACE eurjchem-119 203 7 linear linear ADJ eurjchem-119 203 8     SPACE eurjchem-119 203 9 combinations combination NOUN eurjchem-119 203 10     SPACE eurjchem-119 203 11 of of ADP eurjchem-119 203 12     SPACE eurjchem-119 203 13 ( ( PUNCT eurjchem-119 203 14 i­j i­j X eurjchem-119 203 15 ’ ' PUNCT eurjchem-119 203 16 ) ) PUNCT eurjchem-119 203 17     SPACE eurjchem-119 203 18 and and CCONJ eurjchem-119 203 19     SPACE eurjchem-119 203 20 ( ( PUNCT eurjchem-119 203 21 j­i j­i NOUN eurjchem-119 203 22 ’ ' PUNCT eurjchem-119 203 23 ) ) PUNCT eurjchem-119 203 24     SPACE eurjchem-119 203 25 determinants determinant NOUN eurjchem-119 203 26 , , PUNCT eurjchem-119 203 27     SPACE eurjchem-119 203 28 the the DET eurjchem-119 203 29     SPACE eurjchem-119 203 30 covalent covalent NOUN eurjchem-119 203 31     SPACE eurjchem-119 203 32 combination combination NOUN eurjchem-119 203 33     SPACE eurjchem-119 203 34 is be AUX eurjchem-119 203 35     SPACE eurjchem-119 203 36 lower low ADJ eurjchem-119 203 37     SPACE eurjchem-119 203 38 in in ADP eurjchem-119 203 39     SPACE eurjchem-119 203 40 energy energy NOUN eurjchem-119 203 41     SPACE eurjchem-119 203 42 and and CCONJ eurjchem-119 203 43     SPACE eurjchem-119 203 44 contains contain VERB eurjchem-119 203 45     SPACE eurjchem-119 203 46 a a DET eurjchem-119 203 47     SPACE eurjchem-119 203 48 larger large ADJ eurjchem-119 203 49     SPACE eurjchem-119 203 50 contribution contribution NOUN eurjchem-119 203 51     SPACE eurjchem-119 203 52 from from ADP eurjchem-119 203 53     SPACE eurjchem-119 203 54 the the DET eurjchem-119 203 55     SPACE eurjchem-119 203 56 double double ADJ eurjchem-119 203 57     SPACE eurjchem-119 203 58 excitations excitation NOUN eurjchem-119 203 59 . . PUNCT eurjchem-119 203 60     SPACE eurjchem-119 204 1 the the DET eurjchem-119 204 2     SPACE eurjchem-119 204 3 actual actual ADJ eurjchem-119 204 4     SPACE eurjchem-119 204 5 signs sign NOUN eurjchem-119 204 6     SPACE eurjchem-119 204 7 of of ADP eurjchem-119 204 8     SPACE eurjchem-119 204 9 the the DET eurjchem-119 204 10     SPACE eurjchem-119 204 11 amplitudes amplitude NOUN eurjchem-119 204 12     SPACE eurjchem-119 204 13 depend depend NOUN eurjchem-119 204 14     SPACE eurjchem-119 204 15 on on ADP eurjchem-119 204 16     SPACE eurjchem-119 204 17 the the DET eurjchem-119 204 18     SPACE eurjchem-119 204 19 phase phase NOUN eurjchem-119 204 20     SPACE eurjchem-119 204 21 of of ADP eurjchem-119 204 22     SPACE eurjchem-119 204 23 molecular molecular ADJ eurjchem-119 204 24     SPACE eurjchem-119 204 25 orbitals orbital NOUN eurjchem-119 204 26 , , PUNCT eurjchem-119 204 27     SPACE eurjchem-119 204 28 and and CCONJ eurjchem-119 204 29     SPACE eurjchem-119 204 30 are be AUX eurjchem-119 204 31     SPACE eurjchem-119 204 32 therefore therefore ADV eurjchem-119 204 33     SPACE eurjchem-119 204 34 arbitrary arbitrary ADJ eurjchem-119 204 35 . . PUNCT eurjchem-119 204 36     SPACE eurjchem-119 204 37 for for ADP eurjchem-119 204 38     SPACE eurjchem-119 204 39 covalent covalent NOUN eurjchem-119 204 40     SPACE eurjchem-119 204 41 ag ag PROPN eurjchem-119 204 42     SPACE eurjchem-119 204 43 states state NOUN eurjchem-119 204 44 , , PUNCT eurjchem-119 204 45     SPACE eurjchem-119 204 46 one one NOUN eurjchem-119 204 47     SPACE eurjchem-119 204 48 can can AUX eurjchem-119 204 49     SPACE eurjchem-119 204 50 observe observe VERB eurjchem-119 204 51     SPACE eurjchem-119 204 52 a a DET eurjchem-119 204 53     SPACE eurjchem-119 204 54 large large ADJ eurjchem-119 204 55     SPACE eurjchem-119 204 56 transition transition NOUN eurjchem-119 204 57     SPACE eurjchem-119 204 58 dipole dipole NOUN eurjchem-119 204 59     SPACE eurjchem-119 204 60 from from ADP eurjchem-119 204 61     SPACE eurjchem-119 204 62 the the DET eurjchem-119 204 63     SPACE eurjchem-119 204 64 ionic ionic ADJ eurjchem-119 204 65     SPACE eurjchem-119 204 66 1bu 1bu ADJ eurjchem-119 204 67     SPACE eurjchem-119 204 68 state state NOUN eurjchem-119 204 69 . . PUNCT eurjchem-119 204 70     SPACE eurjchem-119 204 71 for for ADP eurjchem-119 204 72     SPACE eurjchem-119 204 73 covalent covalent NOUN eurjchem-119 204 74     SPACE eurjchem-119 204 75 bu bu ADP eurjchem-119 204 76     SPACE eurjchem-119 204 77 states state NOUN eurjchem-119 204 78 , , PUNCT eurjchem-119 204 79     SPACE eurjchem-119 204 80 transition transition NOUN eurjchem-119 204 81     SPACE eurjchem-119 204 82 dipoles dipole NOUN eurjchem-119 204 83     SPACE eurjchem-119 204 84 from from ADP eurjchem-119 204 85     SPACE eurjchem-119 204 86 the the DET eurjchem-119 204 87     SPACE eurjchem-119 204 88 covalent covalent NOUN eurjchem-119 204 89     SPACE eurjchem-119 204 90 ground ground NOUN eurjchem-119 204 91     SPACE eurjchem-119 204 92 state state NOUN eurjchem-119 204 93     SPACE eurjchem-119 204 94 are be AUX eurjchem-119 204 95     SPACE eurjchem-119 204 96 much much ADJ eurjchem-119 204 97     SPACE eurjchem-119 204 98 lower low ADJ eurjchem-119 204 99 , , PUNCT eurjchem-119 204 100     SPACE eurjchem-119 204 101 than than ADP eurjchem-119 204 102     SPACE eurjchem-119 204 103 for for ADP eurjchem-119 204 104     SPACE eurjchem-119 204 105 ionic ionic ADJ eurjchem-119 204 106     SPACE eurjchem-119 204 107 bu bu ADP eurjchem-119 204 108     SPACE eurjchem-119 204 109 states state NOUN eurjchem-119 204 110 , , PUNCT eurjchem-119 204 111     SPACE eurjchem-119 204 112 according accord VERB eurjchem-119 204 113     SPACE eurjchem-119 204 114 to to PART eurjchem-119 204 115     SPACE eurjchem-119 204 116 alternacy alternacy NOUN eurjchem-119 204 117     SPACE eurjchem-119 204 118 selection selection NOUN eurjchem-119 204 119     SPACE eurjchem-119 204 120 rules rule NOUN eurjchem-119 204 121 . . PUNCT eurjchem-119 204 122     SPACE eurjchem-119 205 1 as as SCONJ eurjchem-119 205 2     SPACE eurjchem-119 205 3 one one NOUN eurjchem-119 205 4     SPACE eurjchem-119 205 5 can can AUX eurjchem-119 205 6     SPACE eurjchem-119 205 7 see see VERB eurjchem-119 205 8     SPACE eurjchem-119 205 9 from from ADP eurjchem-119 205 10     SPACE eurjchem-119 205 11 sac‐ sac‐ PROPN eurjchem-119 205 12 ci ci PROPN eurjchem-119 205 13     SPACE eurjchem-119 205 14 wavefunction wavefunction NOUN eurjchem-119 205 15     SPACE eurjchem-119 205 16 analysis analysis NOUN eurjchem-119 205 17 , , PUNCT eurjchem-119 205 18     SPACE eurjchem-119 205 19 this this DET eurjchem-119 205 20     SPACE eurjchem-119 205 21 stabilization stabilization NOUN eurjchem-119 205 22     SPACE eurjchem-119 205 23 of of ADP eurjchem-119 205 24     SPACE eurjchem-119 205 25 the the DET eurjchem-119 205 26     SPACE eurjchem-119 205 27 covalent covalent NOUN eurjchem-119 205 28     SPACE eurjchem-119 205 29 vs. vs. ADP eurjchem-119 205 30     SPACE eurjchem-119 205 31 ionic ionic ADJ eurjchem-119 205 32     SPACE eurjchem-119 205 33 state state NOUN eurjchem-119 205 34     SPACE eurjchem-119 205 35 corresponds correspond NOUN eurjchem-119 205 36     SPACE eurjchem-119 205 37 to to ADP eurjchem-119 205 38     SPACE eurjchem-119 205 39 7‐14 7‐14 NUM eurjchem-119 205 40 % % NOUN eurjchem-119 205 41     SPACE eurjchem-119 205 42 contribution contribution NOUN eurjchem-119 205 43     SPACE eurjchem-119 205 44 from from ADP eurjchem-119 205 45     SPACE eurjchem-119 205 46 the the DET eurjchem-119 205 47     SPACE eurjchem-119 205 48 leading lead VERB eurjchem-119 205 49     SPACE eurjchem-119 205 50 double double ADJ eurjchem-119 205 51     SPACE eurjchem-119 205 52 excited excited ADJ eurjchem-119 205 53     SPACE eurjchem-119 205 54 configuration configuration NOUN eurjchem-119 205 55 , , PUNCT eurjchem-119 205 56     SPACE eurjchem-119 205 57 which which PRON eurjchem-119 205 58     SPACE eurjchem-119 205 59 is be AUX eurjchem-119 205 60     SPACE eurjchem-119 205 61 found find VERB eurjchem-119 205 62     SPACE eurjchem-119 205 63 insignificant insignificant ADJ eurjchem-119 205 64     SPACE eurjchem-119 205 65 in in ADP eurjchem-119 205 66     SPACE eurjchem-119 205 67 ionic ionic ADJ eurjchem-119 205 68     SPACE eurjchem-119 205 69 states state NOUN eurjchem-119 205 70 . . PUNCT eurjchem-119 205 71     SPACE eurjchem-119 206 1 the the DET eurjchem-119 206 2     SPACE eurjchem-119 206 3 same same ADJ eurjchem-119 206 4     SPACE eurjchem-119 206 5 stabilization stabilization NOUN eurjchem-119 206 6     SPACE eurjchem-119 206 7 is be AUX eurjchem-119 206 8     SPACE eurjchem-119 206 9 paralleled parallel VERB eurjchem-119 206 10     SPACE eurjchem-119 206 11 by by ADP eurjchem-119 206 12     SPACE eurjchem-119 206 13 both both DET eurjchem-119 206 14     SPACE eurjchem-119 206 15 cis(d cis(d NOUN eurjchem-119 206 16 ) ) PUNCT eurjchem-119 206 17     SPACE eurjchem-119 206 18 and and CCONJ eurjchem-119 206 19     SPACE eurjchem-119 206 20 td‐dft td‐dft NOUN eurjchem-119 206 21     SPACE eurjchem-119 206 22 excitation excitation NOUN eurjchem-119 206 23     SPACE eurjchem-119 206 24 energies energy NOUN eurjchem-119 206 25 . . PUNCT eurjchem-119 206 26     SPACE eurjchem-119 207 1 for for ADP eurjchem-119 207 2     SPACE eurjchem-119 207 3 instance instance NOUN eurjchem-119 207 4 , , PUNCT eurjchem-119 207 5     SPACE eurjchem-119 207 6 in in ADP eurjchem-119 207 7     SPACE eurjchem-119 207 8 hexatriene hexatriene NOUN eurjchem-119 207 9     SPACE eurjchem-119 207 10 the the DET eurjchem-119 207 11     SPACE eurjchem-119 207 12 cis cis NOUN eurjchem-119 207 13     SPACE eurjchem-119 207 14 covalent covalent NOUN eurjchem-119 207 15     SPACE eurjchem-119 207 16 2bu 2bu ADJ eurjchem-119 207 17     SPACE eurjchem-119 207 18 state state NOUN eurjchem-119 207 19     SPACE eurjchem-119 207 20 is be AUX eurjchem-119 207 21     SPACE eurjchem-119 207 22 0.5ev 0.5ev NOUN eurjchem-119 207 23     SPACE eurjchem-119 207 24 above above ADP eurjchem-119 207 25     SPACE eurjchem-119 207 26 the the DET eurjchem-119 207 27     SPACE eurjchem-119 207 28 ionic ionic ADJ eurjchem-119 207 29     SPACE eurjchem-119 207 30 3bu 3bu ADJ eurjchem-119 207 31     SPACE eurjchem-119 207 32 state state NOUN eurjchem-119 207 33 , , PUNCT eurjchem-119 207 34     SPACE eurjchem-119 207 35 the the DET eurjchem-119 207 36     SPACE eurjchem-119 207 37 cis(d cis(d NOUN eurjchem-119 207 38 ) ) PUNCT eurjchem-119 207 39     SPACE eurjchem-119 207 40 covalent covalent NOUN eurjchem-119 207 41     SPACE eurjchem-119 207 42 2bu 2bu ADJ eurjchem-119 207 43     SPACE eurjchem-119 207 44 state state NOUN eurjchem-119 207 45     SPACE eurjchem-119 207 46 is be AUX eurjchem-119 207 47     SPACE eurjchem-119 207 48 1.5 1.5 NUM eurjchem-119 207 49     SPACE eurjchem-119 207 50 ev ev ADP eurjchem-119 207 51     SPACE eurjchem-119 207 52 below below ADP eurjchem-119 207 53     SPACE eurjchem-119 207 54 the the DET eurjchem-119 207 55     SPACE eurjchem-119 207 56 ionic ionic ADJ eurjchem-119 207 57     SPACE eurjchem-119 207 58 3bu 3bu ADJ eurjchem-119 207 59     SPACE eurjchem-119 207 60 state state NOUN eurjchem-119 207 61 . . PUNCT eurjchem-119 207 62     SPACE eurjchem-119 207 63 similarly similarly ADV eurjchem-119 207 64 , , PUNCT eurjchem-119 207 65     SPACE eurjchem-119 207 66 the the DET eurjchem-119 207 67     SPACE eurjchem-119 207 68 atda atda NOUN eurjchem-119 207 69     SPACE eurjchem-119 207 70 covalent covalent NOUN eurjchem-119 207 71     SPACE eurjchem-119 207 72 2bu 2bu ADJ eurjchem-119 207 73     SPACE eurjchem-119 207 74 state state NOUN eurjchem-119 207 75     SPACE eurjchem-119 207 76 is be AUX eurjchem-119 207 77     SPACE eurjchem-119 207 78 1 1 NUM eurjchem-119 207 79     SPACE eurjchem-119 207 80 ev ev ADJ eurjchem-119 207 81     SPACE eurjchem-119 207 82 lower low ADJ eurjchem-119 207 83     SPACE eurjchem-119 207 84 than than ADP eurjchem-119 207 85     SPACE eurjchem-119 207 86 the the DET eurjchem-119 207 87     SPACE eurjchem-119 207 88 ionic ionic ADJ eurjchem-119 207 89     SPACE eurjchem-119 207 90 3bu 3bu ADJ eurjchem-119 207 91     SPACE eurjchem-119 207 92 state state NOUN eurjchem-119 207 93 . . PUNCT eurjchem-119 207 94     SPACE eurjchem-119 208 1 while while SCONJ eurjchem-119 208 2     SPACE eurjchem-119 208 3 this this DET eurjchem-119 208 4     SPACE eurjchem-119 208 5 stabilization stabilization NOUN eurjchem-119 208 6     SPACE eurjchem-119 208 7 is be AUX eurjchem-119 208 8     SPACE eurjchem-119 208 9 achieved achieve VERB eurjchem-119 208 10     SPACE eurjchem-119 208 11 through through ADP eurjchem-119 208 12     SPACE eurjchem-119 208 13 the the DET eurjchem-119 208 14     SPACE eurjchem-119 208 15 perturbative perturbative ADJ eurjchem-119 208 16     SPACE eurjchem-119 208 17 correction correction NOUN eurjchem-119 208 18     SPACE eurjchem-119 208 19 for for ADP eurjchem-119 208 20     SPACE eurjchem-119 208 21 double double ADJ eurjchem-119 208 22     SPACE eurjchem-119 208 23 excitations excitation NOUN eurjchem-119 208 24     SPACE eurjchem-119 208 25 in in ADP eurjchem-119 208 26     SPACE eurjchem-119 208 27 case case NOUN eurjchem-119 208 28     SPACE eurjchem-119 208 29 of of ADP eurjchem-119 208 30     SPACE eurjchem-119 208 31 cis(d cis(d NOUN eurjchem-119 208 32 ) ) PUNCT eurjchem-119 208 33 , , PUNCT eurjchem-119 208 34     SPACE eurjchem-119 208 35 it it PRON eurjchem-119 208 36     SPACE eurjchem-119 208 37 is be AUX eurjchem-119 208 38     SPACE eurjchem-119 208 39 afforded afford VERB eurjchem-119 208 40     SPACE eurjchem-119 208 41 by by ADP eurjchem-119 208 42     SPACE eurjchem-119 208 43 means mean NOUN eurjchem-119 208 44     SPACE eurjchem-119 208 45 of of ADP eurjchem-119 208 46     SPACE eurjchem-119 208 47 the the DET eurjchem-119 208 48     SPACE eurjchem-119 208 49 exchange‐correlation exchange‐correlation NOUN eurjchem-119 208 50     SPACE eurjchem-119 208 51 potential potential NOUN eurjchem-119 208 52     SPACE eurjchem-119 208 53 in in ADP eurjchem-119 208 54     SPACE eurjchem-119 208 55 the the DET eurjchem-119 208 56     SPACE eurjchem-119 208 57 case case NOUN eurjchem-119 208 58     SPACE eurjchem-119 208 59 of of ADP eurjchem-119 208 60     SPACE eurjchem-119 208 61 td‐dft td‐dft NOUN eurjchem-119 208 62 . . PUNCT eurjchem-119 208 63     SPACE eurjchem-119 208 64 comparison comparison NOUN eurjchem-119 208 65     SPACE eurjchem-119 208 66 sac‐ci sac‐ci PROPN eurjchem-119 208 67     SPACE eurjchem-119 208 68 with with ADP eurjchem-119 208 69     SPACE eurjchem-119 208 70 cis cis NOUN eurjchem-119 208 71     SPACE eurjchem-119 208 72 results result NOUN eurjchem-119 208 73 , , PUNCT eurjchem-119 208 74     SPACE eurjchem-119 208 75 where where SCONJ eurjchem-119 208 76     SPACE eurjchem-119 208 77 covalent covalent NOUN eurjchem-119 208 78     SPACE eurjchem-119 208 79 states state NOUN eurjchem-119 208 80     SPACE eurjchem-119 208 81 are be AUX eurjchem-119 208 82     SPACE eurjchem-119 208 83 systematically systematically ADV eurjchem-119 208 84     SPACE eurjchem-119 208 85 destabilized destabilize VERB eurjchem-119 208 86     SPACE eurjchem-119 208 87 with with ADP eurjchem-119 208 88     SPACE eurjchem-119 208 89 respect respect NOUN eurjchem-119 208 90     SPACE eurjchem-119 208 91 to to ADP eurjchem-119 208 92     SPACE eurjchem-119 208 93 ionic ionic ADJ eurjchem-119 208 94     SPACE eurjchem-119 208 95 states state NOUN eurjchem-119 208 96 , , PUNCT eurjchem-119 208 97     SPACE eurjchem-119 208 98 is be AUX eurjchem-119 208 99     SPACE eurjchem-119 208 100 especially especially ADV eurjchem-119 208 101     SPACE eurjchem-119 208 102 instructive instructive ADJ eurjchem-119 208 103 . . PUNCT eurjchem-119 208 104       SPACE eurjchem-119 209 1 thus thus ADV eurjchem-119 209 2 , , PUNCT eurjchem-119 209 3     SPACE eurjchem-119 209 4 analysis analysis NOUN eurjchem-119 209 5     SPACE eurjchem-119 209 6 of of ADP eurjchem-119 209 7     SPACE eurjchem-119 209 8 sac‐ci sac‐ci PROPN eurjchem-119 209 9     SPACE eurjchem-119 209 10 wavefunction wavefunction NOUN eurjchem-119 209 11 , , PUNCT eurjchem-119 209 12     SPACE eurjchem-119 209 13 which which PRON eurjchem-119 209 14     SPACE eurjchem-119 209 15 includes include VERB eurjchem-119 209 16     SPACE eurjchem-119 209 17 both both PRON eurjchem-119 209 18     SPACE eurjchem-119 209 19 static static NOUN eurjchem-119 209 20     SPACE eurjchem-119 209 21 and and CCONJ eurjchem-119 209 22     SPACE eurjchem-119 209 23 dynamic dynamic ADJ eurjchem-119 209 24     SPACE eurjchem-119 209 25 electron electron NOUN eurjchem-119 209 26     SPACE eurjchem-119 209 27 correlations correlation NOUN eurjchem-119 209 28     SPACE eurjchem-119 209 29 shows show VERB eurjchem-119 209 30     SPACE eurjchem-119 209 31 that that SCONJ eurjchem-119 209 32     SPACE eurjchem-119 209 33 double‐ double‐ X eurjchem-119 209 34 excited excite VERB eurjchem-119 209 35     SPACE eurjchem-119 209 36 character character NOUN eurjchem-119 209 37     SPACE eurjchem-119 209 38 of of ADP eurjchem-119 209 39     SPACE eurjchem-119 209 40 2ag 2ag NOUN eurjchem-119 209 41     SPACE eurjchem-119 209 42 and and CCONJ eurjchem-119 209 43     SPACE eurjchem-119 209 44 other other ADJ eurjchem-119 209 45     SPACE eurjchem-119 209 46 lower‐lying lower‐lye VERB eurjchem-119 209 47     SPACE eurjchem-119 209 48 covalent covalent NOUN eurjchem-119 209 49     SPACE eurjchem-119 209 50 states state NOUN eurjchem-119 209 51     SPACE eurjchem-119 209 52 in in ADP eurjchem-119 209 53     SPACE eurjchem-119 209 54 the the DET eurjchem-119 209 55     SPACE eurjchem-119 209 56 linear linear NOUN eurjchem-119 209 57     SPACE eurjchem-119 209 58 polyenes polyene NOUN eurjchem-119 209 59     SPACE eurjchem-119 209 60 is be AUX eurjchem-119 209 61     SPACE eurjchem-119 209 62 relatively relatively ADV eurjchem-119 209 63     SPACE eurjchem-119 209 64 weak weak ADJ eurjchem-119 209 65     SPACE eurjchem-119 209 66 ( ( PUNCT eurjchem-119 209 67 less less ADJ eurjchem-119 209 68     SPACE eurjchem-119 209 69 than than ADP eurjchem-119 209 70     SPACE eurjchem-119 209 71 20 20 NUM eurjchem-119 209 72 % % NOUN eurjchem-119 209 73 ) ) PUNCT eurjchem-119 209 74     SPACE eurjchem-119 209 75 and and CCONJ eurjchem-119 209 76     SPACE eurjchem-119 209 77 these these DET eurjchem-119 209 78     SPACE eurjchem-119 209 79 states state NOUN eurjchem-119 209 80     SPACE eurjchem-119 209 81 can can AUX eurjchem-119 209 82     SPACE eurjchem-119 209 83 be be AUX eurjchem-119 209 84     SPACE eurjchem-119 209 85 therefore therefore ADV eurjchem-119 209 86     SPACE eurjchem-119 209 87 classified classify VERB eurjchem-119 209 88     SPACE eurjchem-119 209 89 as as ADV eurjchem-119 209 90     SPACE eurjchem-119 209 91 predominantly predominantly ADV eurjchem-119 209 92     SPACE eurjchem-119 209 93 single single ADJ eurjchem-119 209 94     SPACE eurjchem-119 209 95 excitations excitation NOUN eurjchem-119 209 96 . . PUNCT eurjchem-119 209 97     SPACE eurjchem-119 210 1 this this PRON eurjchem-119 210 2     SPACE eurjchem-119 210 3 is be AUX eurjchem-119 210 4     SPACE eurjchem-119 210 5 in in ADP eurjchem-119 210 6     SPACE eurjchem-119 210 7 contrast contrast NOUN eurjchem-119 210 8     SPACE eurjchem-119 210 9 with with ADP eurjchem-119 210 10     SPACE eurjchem-119 210 11 ionic ionic ADJ eurjchem-119 210 12     SPACE eurjchem-119 210 13 states state NOUN eurjchem-119 210 14     SPACE eurjchem-119 210 15 that that PRON eurjchem-119 210 16     SPACE eurjchem-119 210 17 have have AUX eurjchem-119 210 18     SPACE eurjchem-119 210 19 purely purely ADV eurjchem-119 210 20     SPACE eurjchem-119 210 21 single single ADJ eurjchem-119 210 22     SPACE eurjchem-119 210 23 excited excited ADJ eurjchem-119 210 24     SPACE eurjchem-119 210 25 character character NOUN eurjchem-119 210 26 . . PUNCT eurjchem-119 210 27     SPACE eurjchem-119 211 1 some some PRON eurjchem-119 211 2     SPACE eurjchem-119 211 3 of of ADP eurjchem-119 211 4     SPACE eurjchem-119 211 5 the the DET eurjchem-119 211 6     SPACE eurjchem-119 211 7 higher‐lying higher‐lying NOUN eurjchem-119 211 8     SPACE eurjchem-119 211 9 states state NOUN eurjchem-119 211 10     SPACE eurjchem-119 211 11 however however ADV eurjchem-119 211 12     SPACE eurjchem-119 211 13 have have AUX eurjchem-119 211 14     SPACE eurjchem-119 211 15 considerably considerably ADV eurjchem-119 211 16     SPACE eurjchem-119 211 17 higher high ADJ eurjchem-119 211 18     SPACE eurjchem-119 211 19 contributions contribution NOUN eurjchem-119 211 20     SPACE eurjchem-119 211 21 of of ADP eurjchem-119 211 22     SPACE eurjchem-119 211 23 the the DET eurjchem-119 211 24     SPACE eurjchem-119 211 25 doubly doubly ADV eurjchem-119 211 26     SPACE eurjchem-119 211 27 excited excited ADJ eurjchem-119 211 28     SPACE eurjchem-119 211 29 configurations configuration NOUN eurjchem-119 211 30     SPACE eurjchem-119 211 31 ( ( PUNCT eurjchem-119 211 32 40‐80 40‐80 NUM eurjchem-119 211 33 % % NOUN eurjchem-119 211 34 ) ) PUNCT eurjchem-119 211 35 . . PUNCT eurjchem-119 211 36     SPACE eurjchem-119 211 37 excitation excitation NOUN eurjchem-119 211 38     SPACE eurjchem-119 211 39 energies energy NOUN eurjchem-119 211 40     SPACE eurjchem-119 211 41 of of ADP eurjchem-119 211 42     SPACE eurjchem-119 211 43 these these DET eurjchem-119 211 44     SPACE eurjchem-119 211 45 states state NOUN eurjchem-119 211 46     SPACE eurjchem-119 211 47 are be AUX eurjchem-119 211 48     SPACE eurjchem-119 211 49 close close ADJ eurjchem-119 211 50     SPACE eurjchem-119 211 51 to to ADP eurjchem-119 211 52     SPACE eurjchem-119 211 53 the the DET eurjchem-119 211 54     SPACE eurjchem-119 211 55 sum sum NOUN eurjchem-119 211 56     SPACE eurjchem-119 211 57 of of ADP eurjchem-119 211 58     SPACE eurjchem-119 211 59 the the DET eurjchem-119 211 60     SPACE eurjchem-119 211 61 excitation excitation NOUN eurjchem-119 211 62     SPACE eurjchem-119 211 63 energies energy NOUN eurjchem-119 211 64     SPACE eurjchem-119 211 65 of of ADP eurjchem-119 211 66     SPACE eurjchem-119 211 67 the the DET eurjchem-119 211 68     SPACE eurjchem-119 211 69 respective respective ADJ eurjchem-119 211 70     SPACE eurjchem-119 211 71 predominantly predominantly ADV eurjchem-119 211 72     SPACE eurjchem-119 211 73 single single ADJ eurjchem-119 211 74     SPACE eurjchem-119 211 75 excited excited ADJ eurjchem-119 211 76     SPACE eurjchem-119 211 77 states state NOUN eurjchem-119 211 78 . . PUNCT eurjchem-119 211 79     SPACE eurjchem-119 212 1 even even ADV eurjchem-119 212 2     SPACE eurjchem-119 212 3 though though ADV eurjchem-119 212 4     SPACE eurjchem-119 212 5 doubly doubly ADV eurjchem-119 212 6     SPACE eurjchem-119 212 7 excited excited ADJ eurjchem-119 212 8     SPACE eurjchem-119 212 9 configurations configuration NOUN eurjchem-119 212 10     SPACE eurjchem-119 212 11 appear appear VERB eurjchem-119 212 12     SPACE eurjchem-119 212 13 to to PART eurjchem-119 212 14     SPACE eurjchem-119 212 15 contribute contribute VERB eurjchem-119 212 16     SPACE eurjchem-119 212 17 much much ADJ eurjchem-119 212 18     SPACE eurjchem-119 212 19 less less ADJ eurjchem-119 212 20     SPACE eurjchem-119 212 21 than than ADP eurjchem-119 212 22     SPACE eurjchem-119 212 23 100 100 NUM eurjchem-119 212 24 % % NOUN eurjchem-119 212 25     SPACE eurjchem-119 212 26 to to ADP eurjchem-119 212 27     SPACE eurjchem-119 212 28 the the DET eurjchem-119 212 29     SPACE eurjchem-119 212 30 wavefunction wavefunction NOUN eurjchem-119 212 31 , , PUNCT eurjchem-119 212 32     SPACE eurjchem-119 212 33 this this DET eurjchem-119 212 34     SPACE eurjchem-119 212 35 contribution contribution NOUN eurjchem-119 212 36     SPACE eurjchem-119 212 37 is be AUX eurjchem-119 212 38     SPACE eurjchem-119 212 39 more more ADJ eurjchem-119 212 40     SPACE eurjchem-119 212 41 than than ADP eurjchem-119 212 42     SPACE eurjchem-119 212 43 twice twice ADV eurjchem-119 212 44     SPACE eurjchem-119 212 45 greater great ADJ eurjchem-119 212 46     SPACE eurjchem-119 212 47 than than ADP eurjchem-119 212 48     SPACE eurjchem-119 212 49 the the DET eurjchem-119 212 50     SPACE eurjchem-119 212 51 one one NOUN eurjchem-119 212 52     SPACE eurjchem-119 212 53 observed observe VERB eurjchem-119 212 54     SPACE eurjchem-119 212 55 in in ADP eurjchem-119 212 56     SPACE eurjchem-119 212 57 predominantly predominantly ADV eurjchem-119 212 58     SPACE eurjchem-119 212 59 single single ADJ eurjchem-119 212 60     SPACE eurjchem-119 212 61 excited excited ADJ eurjchem-119 212 62     SPACE eurjchem-119 212 63 states state NOUN eurjchem-119 212 64 . . PUNCT eurjchem-119 212 65     SPACE eurjchem-119 213 1 thus thus ADV eurjchem-119 213 2 , , PUNCT eurjchem-119 213 3     SPACE eurjchem-119 213 4 these these DET eurjchem-119 213 5     SPACE eurjchem-119 213 6 states state NOUN eurjchem-119 213 7     SPACE eurjchem-119 213 8 can can AUX eurjchem-119 213 9     SPACE eurjchem-119 213 10 be be AUX eurjchem-119 213 11     SPACE eurjchem-119 213 12 interpreted interpret VERB eurjchem-119 213 13     SPACE eurjchem-119 213 14 as as ADV eurjchem-119 213 15     SPACE eurjchem-119 213 16 predominantly predominantly ADV eurjchem-119 213 17     SPACE eurjchem-119 213 18 doubly doubly ADV eurjchem-119 213 19     SPACE eurjchem-119 213 20 excited excited ADJ eurjchem-119 213 21 . . PUNCT eurjchem-119 213 22     SPACE eurjchem-119 214 1 this this DET eurjchem-119 214 2     SPACE eurjchem-119 214 3 interpretation interpretation NOUN eurjchem-119 214 4     SPACE eurjchem-119 214 5 is be AUX eurjchem-119 214 6     SPACE eurjchem-119 214 7 confirmed confirm VERB eurjchem-119 214 8     SPACE eurjchem-119 214 9 by by ADP eurjchem-119 214 10     SPACE eurjchem-119 214 11 the the DET eurjchem-119 214 12     SPACE eurjchem-119 214 13 trends trend NOUN eurjchem-119 214 14     SPACE eurjchem-119 214 15 in in ADP eurjchem-119 214 16     SPACE eurjchem-119 214 17 excitation excitation NOUN eurjchem-119 214 18     SPACE eurjchem-119 214 19 energy energy NOUN eurjchem-119 214 20     SPACE eurjchem-119 214 21 and and CCONJ eurjchem-119 214 22     SPACE eurjchem-119 214 23 transition transition NOUN eurjchem-119 214 24     SPACE eurjchem-119 214 25 dipoles dipole NOUN eurjchem-119 214 26 , , PUNCT eurjchem-119 214 27     SPACE eurjchem-119 214 28 as as SCONJ eurjchem-119 214 29     SPACE eurjchem-119 214 30 described describe VERB eurjchem-119 214 31     SPACE eurjchem-119 214 32 below below ADV eurjchem-119 214 33 . . PUNCT eurjchem-119 214 34     SPACE eurjchem-119 215 1 thus thus ADV eurjchem-119 215 2 , , PUNCT eurjchem-119 215 3     SPACE eurjchem-119 215 4 single single ADJ eurjchem-119 215 5     SPACE eurjchem-119 215 6 and and CCONJ eurjchem-119 215 7     SPACE eurjchem-119 215 8 double double ADJ eurjchem-119 215 9     SPACE eurjchem-119 215 10 excitations excitation NOUN eurjchem-119 215 11     SPACE eurjchem-119 215 12 in in ADP eurjchem-119 215 13     SPACE eurjchem-119 215 14 linear linear NOUN eurjchem-119 215 15     SPACE eurjchem-119 215 16 polyenes polyene NOUN eurjchem-119 215 17     SPACE eurjchem-119 215 18 at at ADP eurjchem-119 215 19     SPACE eurjchem-119 215 20 the the DET eurjchem-119 215 21     SPACE eurjchem-119 215 22 equilibrium equilibrium NOUN eurjchem-119 215 23     SPACE eurjchem-119 215 24 geometry geometry NOUN eurjchem-119 215 25     SPACE eurjchem-119 215 26 are be AUX eurjchem-119 215 27     SPACE eurjchem-119 215 28 separated separate VERB eurjchem-119 215 29     SPACE eurjchem-119 215 30 by by ADP eurjchem-119 215 31     SPACE eurjchem-119 215 32 a a DET eurjchem-119 215 33     SPACE eurjchem-119 215 34 gap gap NOUN eurjchem-119 215 35     SPACE eurjchem-119 215 36 in in ADP eurjchem-119 215 37     SPACE eurjchem-119 215 38 double double ADJ eurjchem-119 215 39     SPACE eurjchem-119 215 40 excited excited ADJ eurjchem-119 215 41     SPACE eurjchem-119 215 42 character character NOUN eurjchem-119 215 43     SPACE eurjchem-119 215 44 ( ( PUNCT eurjchem-119 215 45 below below ADP eurjchem-119 215 46     SPACE eurjchem-119 215 47 20 20 NUM eurjchem-119 215 48 % % NOUN eurjchem-119 215 49     SPACE eurjchem-119 215 50 and and CCONJ eurjchem-119 215 51     SPACE eurjchem-119 215 52 above above ADP eurjchem-119 215 53     SPACE eurjchem-119 215 54 40 40 NUM eurjchem-119 215 55 % % NOUN eurjchem-119 215 56 ) ) PUNCT eurjchem-119 215 57 . . PUNCT eurjchem-119 215 58     SPACE eurjchem-119 216 1 it it PRON eurjchem-119 216 2     SPACE eurjchem-119 216 3 is be AUX eurjchem-119 216 4     SPACE eurjchem-119 216 5 conceivable conceivable ADJ eurjchem-119 216 6     SPACE eurjchem-119 216 7 that that SCONJ eurjchem-119 216 8     SPACE eurjchem-119 216 9 far far ADV eurjchem-119 216 10     SPACE eurjchem-119 216 11 from from ADP eurjchem-119 216 12     SPACE eurjchem-119 216 13 equilibrium equilibrium NOUN eurjchem-119 216 14     SPACE eurjchem-119 216 15 this this DET eurjchem-119 216 16     SPACE eurjchem-119 216 17 observation observation NOUN eurjchem-119 216 18     SPACE eurjchem-119 216 19 may may AUX eurjchem-119 216 20     SPACE eurjchem-119 216 21 not not PART eurjchem-119 216 22     SPACE eurjchem-119 216 23 hold hold VERB eurjchem-119 216 24 . . PUNCT eurjchem-119 216 25     SPACE eurjchem-119 217 1 let let VERB eurjchem-119 217 2     SPACE eurjchem-119 217 3 us we PRON eurjchem-119 217 4     SPACE eurjchem-119 217 5 consider consider VERB eurjchem-119 217 6     SPACE eurjchem-119 217 7 the the DET eurjchem-119 217 8     SPACE eurjchem-119 217 9 4ag 4ag ADJ eurjchem-119 217 10     SPACE eurjchem-119 217 11 state state NOUN eurjchem-119 217 12     SPACE eurjchem-119 217 13 of of ADP eurjchem-119 217 14     SPACE eurjchem-119 217 15 butadiene butadiene NOUN eurjchem-119 217 16     SPACE eurjchem-119 217 17 as as ADP eurjchem-119 217 18     SPACE eurjchem-119 217 19 an an DET eurjchem-119 217 20     SPACE eurjchem-119 217 21 example example NOUN eurjchem-119 217 22 . . PUNCT eurjchem-119 217 23     SPACE eurjchem-119 218 1 according accord VERB eurjchem-119 218 2     SPACE eurjchem-119 218 3 to to PART eurjchem-119 218 4     SPACE eurjchem-119 218 5 table table NOUN eurjchem-119 218 6     SPACE eurjchem-119 218 7 1 1 NUM eurjchem-119 218 8 , , PUNCT eurjchem-119 218 9     SPACE eurjchem-119 218 10 4ag 4ag NOUN eurjchem-119 218 11     SPACE eurjchem-119 218 12 has have VERB eurjchem-119 218 13     SPACE eurjchem-119 218 14 excitation excitation NOUN eurjchem-119 218 15     SPACE eurjchem-119 218 16 energy energy NOUN eurjchem-119 218 17     SPACE eurjchem-119 218 18 of of ADP eurjchem-119 218 19     SPACE eurjchem-119 218 20 12.6 12.6 NUM eurjchem-119 218 21     SPACE eurjchem-119 218 22 ev ev PROPN eurjchem-119 218 23 , , PUNCT eurjchem-119 218 24     SPACE eurjchem-119 218 25 close close ADJ eurjchem-119 218 26     SPACE eurjchem-119 218 27 to to ADP eurjchem-119 218 28     SPACE eurjchem-119 218 29 the the DET eurjchem-119 218 30     SPACE eurjchem-119 218 31 double double ADJ eurjchem-119 218 32     SPACE eurjchem-119 218 33 excitation excitation NOUN eurjchem-119 218 34     SPACE eurjchem-119 218 35 energy energy NOUN eurjchem-119 218 36     SPACE eurjchem-119 218 37 for for ADP eurjchem-119 218 38     SPACE eurjchem-119 218 39 the the DET eurjchem-119 218 40     SPACE eurjchem-119 218 41 1bu 1bu ADJ eurjchem-119 218 42     SPACE eurjchem-119 218 43 state state NOUN eurjchem-119 218 44     SPACE eurjchem-119 218 45 ( ( PUNCT eurjchem-119 218 46 6.8 6.8 NUM eurjchem-119 218 47     SPACE eurjchem-119 218 48 ev ev NOUN eurjchem-119 218 49 ) ) PUNCT eurjchem-119 218 50 . . PUNCT eurjchem-119 218 51     SPACE eurjchem-119 218 52 meanwhile meanwhile ADV eurjchem-119 218 53 , , PUNCT eurjchem-119 218 54     SPACE eurjchem-119 218 55 its its PRON eurjchem-119 218 56     SPACE eurjchem-119 218 57 leading lead VERB eurjchem-119 218 58     SPACE eurjchem-119 218 59 configuration configuration NOUN eurjchem-119 218 60     SPACE eurjchem-119 218 61 ( ( PUNCT eurjchem-119 218 62 11‐1'1 11‐1'1 NUM eurjchem-119 218 63 ' ' PUNCT eurjchem-119 218 64 ) ) PUNCT eurjchem-119 218 65     SPACE eurjchem-119 218 66 corresponds correspond VERB eurjchem-119 218 67     SPACE eurjchem-119 218 68 to to ADP eurjchem-119 218 69     SPACE eurjchem-119 218 70 the the DET eurjchem-119 218 71     SPACE eurjchem-119 218 72 double double ADJ eurjchem-119 218 73     SPACE eurjchem-119 218 74 homo‐lumo homo‐lumo NOUN eurjchem-119 218 75     SPACE eurjchem-119 218 76 excitation excitation NOUN eurjchem-119 218 77     SPACE eurjchem-119 218 78 ( ( PUNCT eurjchem-119 218 79 1‐1 1‐1 NOUN eurjchem-119 218 80 ' ' NUM eurjchem-119 218 81 ) ) PUNCT eurjchem-119 218 82 , , PUNCT eurjchem-119 218 83     SPACE eurjchem-119 218 84 which which PRON eurjchem-119 218 85     SPACE eurjchem-119 218 86 is be AUX eurjchem-119 218 87     SPACE eurjchem-119 218 88 the the DET eurjchem-119 218 89     SPACE eurjchem-119 218 90 leading lead VERB eurjchem-119 218 91     SPACE eurjchem-119 218 92 configuration configuration NOUN eurjchem-119 218 93     SPACE eurjchem-119 218 94 in in ADP eurjchem-119 218 95     SPACE eurjchem-119 218 96 the the DET eurjchem-119 218 97     SPACE eurjchem-119 218 98 1bu 1bu ADJ eurjchem-119 218 99     SPACE eurjchem-119 218 100 state state NOUN eurjchem-119 218 101 . . PUNCT eurjchem-119 218 102     SPACE eurjchem-119 218 103 similarly similarly ADV eurjchem-119 218 104 , , PUNCT eurjchem-119 218 105     SPACE eurjchem-119 218 106 the the DET eurjchem-119 218 107     SPACE eurjchem-119 218 108 3bu 3bu ADJ eurjchem-119 218 109     SPACE eurjchem-119 218 110 state state NOUN eurjchem-119 218 111     SPACE eurjchem-119 218 112 of of ADP eurjchem-119 218 113     SPACE eurjchem-119 218 114 butadiene butadiene NOUN eurjchem-119 218 115     SPACE eurjchem-119 218 116 with with ADP eurjchem-119 218 117     SPACE eurjchem-119 218 118 the the DET eurjchem-119 218 119     SPACE eurjchem-119 218 120 leading lead VERB eurjchem-119 218 121     SPACE eurjchem-119 218 122 configurations configuration NOUN eurjchem-119 218 123     SPACE eurjchem-119 218 124 of of ADP eurjchem-119 218 125     SPACE eurjchem-119 218 126 ( ( PUNCT eurjchem-119 218 127 11‐1'2')‐(12‐1'1 11‐1'2')‐(12‐1'1 NUM eurjchem-119 218 128 ' ' PUNCT eurjchem-119 218 129 ) ) PUNCT eurjchem-119 218 130     SPACE eurjchem-119 218 131 originates originate NOUN eurjchem-119 218 132     SPACE eurjchem-119 218 133 from from ADP eurjchem-119 218 134     SPACE eurjchem-119 218 135 the the DET eurjchem-119 218 136     SPACE eurjchem-119 218 137 product product NOUN eurjchem-119 218 138     SPACE eurjchem-119 218 139 of of ADP eurjchem-119 218 140     SPACE eurjchem-119 218 141 singly singly ADV eurjchem-119 218 142     SPACE eurjchem-119 218 143 excited excited ADJ eurjchem-119 218 144     SPACE eurjchem-119 218 145 1bu 1bu NOUN eurjchem-119 218 146     SPACE eurjchem-119 218 147 ( ( PUNCT eurjchem-119 218 148 1‐1 1‐1 NOUN eurjchem-119 218 149 ' ' PUNCT eurjchem-119 218 150 ) ) PUNCT eurjchem-119 218 151     SPACE eurjchem-119 218 152 and and CCONJ eurjchem-119 218 153     SPACE eurjchem-119 218 154 3ag 3ag ADJ eurjchem-119 218 155     SPACE eurjchem-119 218 156 ( ( PUNCT eurjchem-119 218 157 1‐2')‐(2‐1 1‐2')‐(2‐1 NUM eurjchem-119 218 158 ' ' NUM eurjchem-119 218 159 ) ) PUNCT eurjchem-119 218 160     SPACE eurjchem-119 218 161 states state NOUN eurjchem-119 218 162 . . PUNCT eurjchem-119 218 163     SPACE eurjchem-119 219 1 its its PRON eurjchem-119 219 2     SPACE eurjchem-119 219 3 excitation excitation NOUN eurjchem-119 219 4     SPACE eurjchem-119 219 5 energy energy NOUN eurjchem-119 219 6     SPACE eurjchem-119 219 7 of of ADP eurjchem-119 219 8     SPACE eurjchem-119 219 9 15.3 15.3 NUM eurjchem-119 219 10     SPACE eurjchem-119 219 11 ev ev NOUN eurjchem-119 219 12     SPACE eurjchem-119 219 13 is be AUX eurjchem-119 219 14     SPACE eurjchem-119 219 15 nearly nearly ADV eurjchem-119 219 16     SPACE eurjchem-119 219 17 equal equal ADJ eurjchem-119 219 18     SPACE eurjchem-119 219 19 to to ADP eurjchem-119 219 20     SPACE eurjchem-119 219 21 the the DET eurjchem-119 219 22     SPACE eurjchem-119 219 23 sum sum NOUN eurjchem-119 219 24     SPACE eurjchem-119 219 25 of of ADP eurjchem-119 219 26     SPACE eurjchem-119 219 27 the the DET eurjchem-119 219 28     SPACE eurjchem-119 219 29 respective respective ADJ eurjchem-119 219 30     SPACE eurjchem-119 219 31 excitation excitation NOUN eurjchem-119 219 32     SPACE eurjchem-119 219 33 energies energy NOUN eurjchem-119 219 34     SPACE eurjchem-119 219 35 of of ADP eurjchem-119 219 36     SPACE eurjchem-119 219 37 6.8 6.8 NUM eurjchem-119 219 38     SPACE eurjchem-119 219 39 and and CCONJ eurjchem-119 219 40     SPACE eurjchem-119 219 41 9.4 9.4 NUM eurjchem-119 219 42     SPACE eurjchem-119 219 43 ev ev PROPN eurjchem-119 219 44 . . AUX eurjchem-119 219 45     SPACE eurjchem-119 219 46 the the DET eurjchem-119 219 47     SPACE eurjchem-119 219 48 relationships relationship NOUN eurjchem-119 219 49     SPACE eurjchem-119 219 50 observed observe VERB eurjchem-119 219 51     SPACE eurjchem-119 219 52 in in ADP eurjchem-119 219 53     SPACE eurjchem-119 219 54 sac‐ci sac‐ci PROPN eurjchem-119 219 55     SPACE eurjchem-119 219 56 results result NOUN eurjchem-119 219 57     SPACE eurjchem-119 219 58 are be AUX eurjchem-119 219 59     SPACE eurjchem-119 219 60 closely closely ADV eurjchem-119 219 61     SPACE eurjchem-119 219 62 resembled resemble VERB eurjchem-119 219 63     SPACE eurjchem-119 219 64 by by ADP eurjchem-119 219 65     SPACE eurjchem-119 219 66 the the DET eurjchem-119 219 67     SPACE eurjchem-119 219 68 atda‐b3lyp atda‐b3lyp ADV eurjchem-119 219 69     SPACE eurjchem-119 219 70 level level NOUN eurjchem-119 219 71     SPACE eurjchem-119 219 72 of of ADP eurjchem-119 219 73     SPACE eurjchem-119 219 74 theory theory NOUN eurjchem-119 219 75 . . PUNCT eurjchem-119 219 76     SPACE eurjchem-119 220 1 the the DET eurjchem-119 220 2     SPACE eurjchem-119 220 3 2ag 2ag NOUN eurjchem-119 220 4     SPACE eurjchem-119 220 5 and and CCONJ eurjchem-119 220 6     SPACE eurjchem-119 220 7 other other ADJ eurjchem-119 220 8     SPACE eurjchem-119 220 9 states state NOUN eurjchem-119 220 10 , , PUNCT eurjchem-119 220 11     SPACE eurjchem-119 220 12 appeared appear VERB eurjchem-119 220 13     SPACE eurjchem-119 220 14 to to PART eurjchem-119 220 15     SPACE eurjchem-119 220 16 be be AUX eurjchem-119 220 17     SPACE eurjchem-119 220 18 predominantly predominantly ADV eurjchem-119 220 19     SPACE eurjchem-119 220 20 single single ADJ eurjchem-119 220 21     SPACE eurjchem-119 220 22 excitations excitation NOUN eurjchem-119 220 23     SPACE eurjchem-119 220 24 with with ADP eurjchem-119 220 25     SPACE eurjchem-119 220 26 sac‐ci sac‐ci PROPN eurjchem-119 220 27 , , PUNCT eurjchem-119 220 28     SPACE eurjchem-119 220 29 were be AUX eurjchem-119 220 30     SPACE eurjchem-119 220 31 found find VERB eurjchem-119 220 32     SPACE eurjchem-119 220 33 to to PART eurjchem-119 220 34     SPACE eurjchem-119 220 35 have have VERB eurjchem-119 220 36     SPACE eurjchem-119 220 37 the the DET eurjchem-119 220 38     SPACE eurjchem-119 220 39 excitation excitation NOUN eurjchem-119 220 40     SPACE eurjchem-119 220 41 energies energy NOUN eurjchem-119 220 42     SPACE eurjchem-119 220 43 closer close ADJ eurjchem-119 220 44     SPACE eurjchem-119 220 45 to to ADP eurjchem-119 220 46     SPACE eurjchem-119 220 47 benchmark benchmark NOUN eurjchem-119 220 48     SPACE eurjchem-119 220 49 values value NOUN eurjchem-119 220 50     SPACE eurjchem-119 220 51 than than ADP eurjchem-119 220 52     SPACE eurjchem-119 220 53 uncorrected uncorrecte VERB eurjchem-119 220 54     SPACE eurjchem-119 220 55 sac‐ci sac‐ci PROPN eurjchem-119 220 56 / / SYM eurjchem-119 220 57 dzp dzp NOUN eurjchem-119 220 58     SPACE eurjchem-119 220 59 values value NOUN eurjchem-119 220 60 . . PUNCT eurjchem-119 220 61     SPACE eurjchem-119 221 1 unlike unlike ADP eurjchem-119 221 2     SPACE eurjchem-119 221 3 cis(d cis(d NOUN eurjchem-119 221 4 ) ) PUNCT eurjchem-119 221 5     SPACE eurjchem-119 221 6 and and CCONJ eurjchem-119 221 7     SPACE eurjchem-119 221 8 sac‐ci sac‐ci PROPN eurjchem-119 221 9     SPACE eurjchem-119 221 10 results result NOUN eurjchem-119 221 11 , , PUNCT eurjchem-119 221 12     SPACE eurjchem-119 221 13 covalent covalent NOUN eurjchem-119 221 14     SPACE eurjchem-119 221 15 states state NOUN eurjchem-119 221 16     SPACE eurjchem-119 221 17 are be AUX eurjchem-119 221 18     SPACE eurjchem-119 221 19 stabilized stabilize VERB eurjchem-119 221 20     SPACE eurjchem-119 221 21 relative relative NOUN eurjchem-119 221 22     SPACE eurjchem-119 221 23 to to ADP eurjchem-119 221 24     SPACE eurjchem-119 221 25 the the DET eurjchem-119 221 26     SPACE eurjchem-119 221 27 corresponding corresponding ADJ eurjchem-119 221 28     SPACE eurjchem-119 221 29 ionic ionic ADJ eurjchem-119 221 30     SPACE eurjchem-119 221 31 states state NOUN eurjchem-119 221 32     SPACE eurjchem-119 221 33 without without ADP eurjchem-119 221 34     SPACE eurjchem-119 221 35 explicitly explicitly ADV eurjchem-119 221 36     SPACE eurjchem-119 221 37 including include VERB eurjchem-119 221 38     SPACE eurjchem-119 221 39 double double ADJ eurjchem-119 221 40     SPACE eurjchem-119 221 41 excited excited ADJ eurjchem-119 221 42     SPACE eurjchem-119 221 43 configurations configuration NOUN eurjchem-119 221 44     SPACE eurjchem-119 221 45 into into ADP eurjchem-119 221 46     SPACE eurjchem-119 221 47 the the DET eurjchem-119 221 48     SPACE eurjchem-119 221 49 description description NOUN eurjchem-119 221 50 . . PUNCT eurjchem-119 221 51     SPACE eurjchem-119 222 1 this this PRON eurjchem-119 222 2     SPACE eurjchem-119 222 3 confirms confirm VERB eurjchem-119 222 4     SPACE eurjchem-119 222 5 that that SCONJ eurjchem-119 222 6     SPACE eurjchem-119 222 7 the the DET eurjchem-119 222 8     SPACE eurjchem-119 222 9 same same ADJ eurjchem-119 222 10     SPACE eurjchem-119 222 11 electron electron NOUN eurjchem-119 222 12     SPACE eurjchem-119 222 13 correlation correlation NOUN eurjchem-119 222 14     SPACE eurjchem-119 222 15 effects effect NOUN eurjchem-119 222 16 , , PUNCT eurjchem-119 222 17     SPACE eurjchem-119 222 18 which which PRON eurjchem-119 222 19     SPACE eurjchem-119 222 20 are be AUX eurjchem-119 222 21     SPACE eurjchem-119 222 22 described describe VERB eurjchem-119 222 23     SPACE eurjchem-119 222 24 by by ADP eurjchem-119 222 25     SPACE eurjchem-119 222 26 double double ADJ eurjchem-119 222 27     SPACE eurjchem-119 222 28 excited excited ADJ eurjchem-119 222 29     SPACE eurjchem-119 222 30 configurations configuration NOUN eurjchem-119 222 31     SPACE eurjchem-119 222 32 in in ADP eurjchem-119 222 33     SPACE eurjchem-119 222 34 the the DET eurjchem-119 222 35     SPACE eurjchem-119 222 36 wavefunction wavefunction NOUN eurjchem-119 222 37 , , PUNCT eurjchem-119 222 38     SPACE eurjchem-119 222 39 are be AUX eurjchem-119 222 40     SPACE eurjchem-119 222 41 accounted account VERB eurjchem-119 222 42     SPACE eurjchem-119 222 43 for for ADP eurjchem-119 222 44     SPACE eurjchem-119 222 45 by by ADP eurjchem-119 222 46     SPACE eurjchem-119 222 47 the the DET eurjchem-119 222 48     SPACE eurjchem-119 222 49 approximate approximate ADJ eurjchem-119 222 50     SPACE eurjchem-119 222 51 exchange‐ exchange‐ NOUN eurjchem-119 222 52 correlation correlation NOUN eurjchem-119 222 53     SPACE eurjchem-119 222 54 functional functional ADJ eurjchem-119 222 55     SPACE eurjchem-119 222 56 b3lyp b3lyp NOUN eurjchem-119 222 57 . . PUNCT eurjchem-119 222 58     SPACE eurjchem-119 222 59 on on ADP eurjchem-119 222 60     SPACE eurjchem-119 222 61 the the DET eurjchem-119 222 62     SPACE eurjchem-119 222 63 other other ADJ eurjchem-119 222 64     SPACE eurjchem-119 222 65 hand hand NOUN eurjchem-119 222 66     SPACE eurjchem-119 222 67 the the DET eurjchem-119 222 68     SPACE eurjchem-119 222 69 states state NOUN eurjchem-119 222 70 , , PUNCT eurjchem-119 222 71     SPACE eurjchem-119 222 72 interpreted interpret VERB eurjchem-119 222 73     SPACE eurjchem-119 222 74 as as ADV eurjchem-119 222 75     SPACE eurjchem-119 222 76 predominantly predominantly ADV eurjchem-119 222 77     SPACE eurjchem-119 222 78 doubly doubly ADV eurjchem-119 222 79     SPACE eurjchem-119 222 80 excited excited ADJ eurjchem-119 222 81 , , PUNCT eurjchem-119 222 82     SPACE eurjchem-119 222 83 are be AUX eurjchem-119 222 84     SPACE eurjchem-119 222 85 well well ADV eurjchem-119 222 86     SPACE eurjchem-119 222 87 reproduced reproduce VERB eurjchem-119 222 88     SPACE eurjchem-119 222 89 by by ADP eurjchem-119 222 90     SPACE eurjchem-119 222 91 the the DET eurjchem-119 222 92     SPACE eurjchem-119 222 93 second second ADJ eurjchem-119 222 94     SPACE eurjchem-119 222 95 order order NOUN eurjchem-119 222 96     SPACE eurjchem-119 222 97 ceo ceo NOUN eurjchem-119 222 98     SPACE eurjchem-119 222 99 extension extension NOUN eurjchem-119 222 100     SPACE eurjchem-119 222 101 to to ADP eurjchem-119 222 102     SPACE eurjchem-119 222 103 td‐dft td‐dft NOUN eurjchem-119 222 104 , , PUNCT eurjchem-119 222 105     SPACE eurjchem-119 222 106 after after ADP eurjchem-119 222 107     SPACE eurjchem-119 222 108 eqs eqs X eurjchem-119 222 109 . . PUNCT eurjchem-119 222 110     SPACE eurjchem-119 222 111 ( ( PUNCT eurjchem-119 222 112 6–10 6–10 NOUN eurjchem-119 222 113 ) ) PUNCT eurjchem-119 222 114     SPACE eurjchem-119 222 115 are be AUX eurjchem-119 222 116     SPACE eurjchem-119 222 117 simplified simplified ADJ eurjchem-119 222 118     SPACE eurjchem-119 222 119 with with ADP eurjchem-119 222 120     SPACE eurjchem-119 222 121 atda atda NOUN eurjchem-119 222 122 . . PUNCT eurjchem-119 222 123     SPACE eurjchem-119 223 1 these these DET eurjchem-119 223 2     SPACE eurjchem-119 223 3 states state NOUN eurjchem-119 223 4     SPACE eurjchem-119 223 5 are be AUX eurjchem-119 223 6     SPACE eurjchem-119 223 7 completely completely ADV eurjchem-119 223 8     SPACE eurjchem-119 223 9 absent absent ADJ eurjchem-119 223 10     SPACE eurjchem-119 223 11 in in ADP eurjchem-119 223 12     SPACE eurjchem-119 223 13 the the DET eurjchem-119 223 14     SPACE eurjchem-119 223 15 list list NOUN eurjchem-119 223 16     SPACE eurjchem-119 223 17 of of ADP eurjchem-119 223 18     SPACE eurjchem-119 223 19 cis cis NOUN eurjchem-119 223 20     SPACE eurjchem-119 223 21 and and CCONJ eurjchem-119 223 22     SPACE eurjchem-119 223 23 cis(d cis(d NOUN eurjchem-119 223 24 ) ) PUNCT eurjchem-119 223 25     SPACE eurjchem-119 223 26 states state NOUN eurjchem-119 223 27 . . PUNCT eurjchem-119 223 28     SPACE eurjchem-119 224 1 it it PRON eurjchem-119 224 2     SPACE eurjchem-119 224 3 is be AUX eurjchem-119 224 4     SPACE eurjchem-119 224 5 necessary necessary ADJ eurjchem-119 224 6     SPACE eurjchem-119 224 7 to to PART eurjchem-119 224 8     SPACE eurjchem-119 224 9 stress stress VERB eurjchem-119 224 10 , , PUNCT eurjchem-119 224 11     SPACE eurjchem-119 224 12 that that SCONJ eurjchem-119 224 13     SPACE eurjchem-119 224 14 double double ADJ eurjchem-119 224 15     SPACE eurjchem-119 224 16 excited excited ADJ eurjchem-119 224 17     SPACE eurjchem-119 224 18 states state NOUN eurjchem-119 224 19     SPACE eurjchem-119 224 20 are be AUX eurjchem-119 224 21     SPACE eurjchem-119 224 22 not not PART eurjchem-119 224 23     SPACE eurjchem-119 224 24 present present ADJ eurjchem-119 224 25     SPACE eurjchem-119 224 26 in in ADP eurjchem-119 224 27     SPACE eurjchem-119 224 28 the the DET eurjchem-119 224 29     SPACE eurjchem-119 224 30 output output NOUN eurjchem-119 224 31     SPACE eurjchem-119 224 32 of of ADP eurjchem-119 224 33     SPACE eurjchem-119 224 34 standard standard ADJ eurjchem-119 224 35     SPACE eurjchem-119 224 36 computer computer NOUN eurjchem-119 224 37     SPACE eurjchem-119 224 38 codes code NOUN eurjchem-119 224 39 , , PUNCT eurjchem-119 224 40     SPACE eurjchem-119 224 41 implementing implement VERB eurjchem-119 224 42     SPACE eurjchem-119 224 43 td‐ td‐ X eurjchem-119 224 44 dft dft NOUN eurjchem-119 224 45     SPACE eurjchem-119 224 46 in in ADP eurjchem-119 224 47     SPACE eurjchem-119 224 48 either either PRON eurjchem-119 224 49     SPACE eurjchem-119 224 50 linear linear NOUN eurjchem-119 224 51     SPACE eurjchem-119 224 52 or or CCONJ eurjchem-119 224 53     SPACE eurjchem-119 224 54 quadratic quadratic ADJ eurjchem-119 224 55     SPACE eurjchem-119 224 56 response response NOUN eurjchem-119 224 57 . . PUNCT eurjchem-119 224 58     SPACE eurjchem-119 224 59 transition transition NOUN eurjchem-119 224 60     SPACE eurjchem-119 224 61 dipole dipole NOUN eurjchem-119 224 62     SPACE eurjchem-119 224 63 moments moment NOUN eurjchem-119 224 64     SPACE eurjchem-119 224 65 calculated calculate VERB eurjchem-119 224 66     SPACE eurjchem-119 224 67 with with ADP eurjchem-119 224 68     SPACE eurjchem-119 224 69 atda‐dft atda‐dft NOUN eurjchem-119 224 70     SPACE eurjchem-119 224 71 are be AUX eurjchem-119 224 72     SPACE eurjchem-119 224 73 in in ADP eurjchem-119 224 74     SPACE eurjchem-119 224 75 better well ADJ eurjchem-119 224 76     SPACE eurjchem-119 224 77 agreement agreement NOUN eurjchem-119 224 78     SPACE eurjchem-119 224 79 with with ADP eurjchem-119 224 80     SPACE eurjchem-119 224 81 sac‐ci sac‐ci PROPN eurjchem-119 224 82     SPACE eurjchem-119 224 83 values value NOUN eurjchem-119 224 84     SPACE eurjchem-119 224 85 than than ADP eurjchem-119 224 86     SPACE eurjchem-119 224 87 cis cis NOUN eurjchem-119 224 88     SPACE eurjchem-119 224 89 ones one NOUN eurjchem-119 224 90 . . PUNCT eurjchem-119 224 91     SPACE eurjchem-119 225 1 they they PRON eurjchem-119 225 2     SPACE eurjchem-119 225 3 also also ADV eurjchem-119 225 4     SPACE eurjchem-119 225 5 compare compare NOUN eurjchem-119 225 6     SPACE eurjchem-119 225 7 favorably favorably ADV eurjchem-119 225 8     SPACE eurjchem-119 225 9 with with ADP eurjchem-119 225 10     SPACE eurjchem-119 225 11 qr‐dft qr‐dft NOUN eurjchem-119 225 12     SPACE eurjchem-119 225 13 results result NOUN eurjchem-119 225 14 . . PUNCT eurjchem-119 225 15     SPACE eurjchem-119 225 16 while while SCONJ eurjchem-119 225 17     SPACE eurjchem-119 225 18 ground ground NOUN eurjchem-119 225 19     SPACE eurjchem-119 225 20 to to ADP eurjchem-119 225 21     SPACE eurjchem-119 225 22 bu bu ADP eurjchem-119 225 23     SPACE eurjchem-119 225 24 transition transition NOUN eurjchem-119 225 25     SPACE eurjchem-119 225 26 dipole dipole NOUN eurjchem-119 225 27     SPACE eurjchem-119 225 28 moments moment NOUN eurjchem-119 225 29     SPACE eurjchem-119 225 30 are be AUX eurjchem-119 225 31     SPACE eurjchem-119 225 32 the the DET eurjchem-119 225 33     SPACE eurjchem-119 225 34 same same ADJ eurjchem-119 225 35     SPACE eurjchem-119 225 36 at at ADP eurjchem-119 225 37     SPACE eurjchem-119 225 38 atda atda NOUN eurjchem-119 225 39     SPACE eurjchem-119 225 40 and and CCONJ eurjchem-119 225 41     SPACE eurjchem-119 225 42 qr‐ qr‐ PROPN eurjchem-119 225 43 dft dft NOUN eurjchem-119 225 44     SPACE eurjchem-119 225 45 methods method NOUN eurjchem-119 225 46     SPACE eurjchem-119 225 47 ( ( PUNCT eurjchem-119 225 48 being be AUX eurjchem-119 225 49     SPACE eurjchem-119 225 50 lr lr NOUN eurjchem-119 225 51     SPACE eurjchem-119 225 52 values value NOUN eurjchem-119 225 53 ) ) PUNCT eurjchem-119 225 54 , , PUNCT eurjchem-119 225 55     SPACE eurjchem-119 225 56 1bu 1bu NOUN eurjchem-119 225 57     SPACE eurjchem-119 225 58 to to PART eurjchem-119 225 59     SPACE eurjchem-119 225 60 nag nag VERB eurjchem-119 225 61     SPACE eurjchem-119 225 62 transition transition NOUN eurjchem-119 225 63     SPACE eurjchem-119 225 64 dipoles dipole NOUN eurjchem-119 225 65     SPACE eurjchem-119 225 66 are be AUX eurjchem-119 225 67     SPACE eurjchem-119 225 68 different different ADJ eurjchem-119 225 69 . . PUNCT eurjchem-119 225 70     SPACE eurjchem-119 226 1 figure figure NOUN eurjchem-119 226 2     SPACE eurjchem-119 226 3 2 2 NUM eurjchem-119 226 4     SPACE eurjchem-119 226 5 illustrates illustrate VERB eurjchem-119 226 6     SPACE eurjchem-119 226 7 the the DET eurjchem-119 226 8     SPACE eurjchem-119 226 9 comparison comparison NOUN eurjchem-119 226 10     SPACE eurjchem-119 226 11 of of ADP eurjchem-119 226 12     SPACE eurjchem-119 226 13 1bu 1bu NOUN eurjchem-119 226 14     SPACE eurjchem-119 226 15 to to PART eurjchem-119 226 16     SPACE eurjchem-119 226 17 nag nag VERB eurjchem-119 226 18     SPACE eurjchem-119 226 19 transition transition NOUN eurjchem-119 226 20     SPACE eurjchem-119 226 21 dipoles dipole NOUN eurjchem-119 226 22     SPACE eurjchem-119 226 23 in in ADP eurjchem-119 226 24     SPACE eurjchem-119 226 25 butadiene butadiene NOUN eurjchem-119 226 26     SPACE eurjchem-119 226 27 obtained obtain VERB eurjchem-119 226 28     SPACE eurjchem-119 226 29 in in ADP eurjchem-119 226 30     SPACE eurjchem-119 226 31 the the DET eurjchem-119 226 32     SPACE eurjchem-119 226 33 atda atda NOUN eurjchem-119 226 34 , , PUNCT eurjchem-119 226 35     SPACE eurjchem-119 226 36 qr‐dft qr‐dft PROPN eurjchem-119 226 37 , , PUNCT eurjchem-119 226 38     SPACE eurjchem-119 226 39 and and CCONJ eurjchem-119 226 40     SPACE eurjchem-119 226 41 sac‐ci sac‐ci PROPN eurjchem-119 226 42 . . PUNCT eurjchem-119 226 43     SPACE eurjchem-119 226 44 ionic ionic ADJ eurjchem-119 226 45     SPACE eurjchem-119 226 46 states state NOUN eurjchem-119 226 47     SPACE eurjchem-119 226 48 are be AUX eurjchem-119 226 49     SPACE eurjchem-119 226 50 almost almost ADV eurjchem-119 226 51     SPACE eurjchem-119 226 52 equally equally ADV eurjchem-119 226 53     SPACE eurjchem-119 226 54 dark dark NOUN eurjchem-119 226 55     SPACE eurjchem-119 226 56 with with ADP eurjchem-119 226 57     SPACE eurjchem-119 226 58 qr qr NOUN eurjchem-119 226 59     SPACE eurjchem-119 226 60 and and CCONJ eurjchem-119 226 61     SPACE eurjchem-119 226 62 atda atda NOUN eurjchem-119 226 63 . . PUNCT eurjchem-119 226 64     SPACE eurjchem-119 226 65 covalent covalent NOUN eurjchem-119 226 66     SPACE eurjchem-119 226 67 ag ag PROPN eurjchem-119 226 68     SPACE eurjchem-119 226 69 states state NOUN eurjchem-119 226 70     SPACE eurjchem-119 226 71 of of ADP eurjchem-119 226 72     SPACE eurjchem-119 226 73 mostly mostly ADV eurjchem-119 226 74     SPACE eurjchem-119 226 75 single single ADJ eurjchem-119 226 76     SPACE eurjchem-119 226 77 excited excited ADJ eurjchem-119 226 78     SPACE eurjchem-119 226 79 character character NOUN eurjchem-119 226 80     SPACE eurjchem-119 226 81 are be AUX eurjchem-119 226 82     SPACE eurjchem-119 226 83 bright bright ADJ eurjchem-119 226 84     SPACE eurjchem-119 226 85 in in ADP eurjchem-119 226 86     SPACE eurjchem-119 226 87 sac‐ci sac‐ci PROPN eurjchem-119 226 88 , , PUNCT eurjchem-119 226 89     SPACE eurjchem-119 226 90 darker dark ADJ eurjchem-119 226 91     SPACE eurjchem-119 226 92 with with ADP eurjchem-119 226 93     SPACE eurjchem-119 226 94 atda atda NOUN eurjchem-119 226 95 , , PUNCT eurjchem-119 226 96     SPACE eurjchem-119 226 97 and and CCONJ eurjchem-119 226 98     SPACE eurjchem-119 226 99 even even ADV eurjchem-119 226 100     SPACE eurjchem-119 226 101 darker dark ADJ eurjchem-119 226 102     SPACE eurjchem-119 226 103 with with ADP eurjchem-119 226 104     SPACE eurjchem-119 226 105 qr qr PROPN eurjchem-119 226 106 . . PUNCT eurjchem-119 226 107     SPACE eurjchem-119 226 108 covalent covalent NOUN eurjchem-119 226 109     SPACE eurjchem-119 226 110 states state NOUN eurjchem-119 226 111     SPACE eurjchem-119 226 112 of of ADP eurjchem-119 226 113     SPACE eurjchem-119 226 114 mostly mostly ADV eurjchem-119 226 115     SPACE eurjchem-119 226 116 double double ADJ eurjchem-119 226 117     SPACE eurjchem-119 226 118 excited excited ADJ eurjchem-119 226 119     SPACE eurjchem-119 226 120 character character NOUN eurjchem-119 226 121     SPACE eurjchem-119 226 122 are be AUX eurjchem-119 226 123     SPACE eurjchem-119 226 124 completely completely ADV eurjchem-119 226 125     SPACE eurjchem-119 226 126 absent absent ADJ eurjchem-119 226 127     SPACE eurjchem-119 226 128 in in ADP eurjchem-119 226 129     SPACE eurjchem-119 226 130 qr qr NOUN eurjchem-119 226 131 , , PUNCT eurjchem-119 226 132     SPACE eurjchem-119 226 133 but but CCONJ eurjchem-119 226 134     SPACE eurjchem-119 226 135 their their PRON eurjchem-119 226 136     SPACE eurjchem-119 226 137 transition transition NOUN eurjchem-119 226 138     SPACE eurjchem-119 226 139 dipoles dipole NOUN eurjchem-119 226 140     SPACE eurjchem-119 226 141 are be AUX eurjchem-119 226 142     SPACE eurjchem-119 226 143 borrowed borrow VERB eurjchem-119 226 144     SPACE eurjchem-119 226 145 by by ADP eurjchem-119 226 146     SPACE eurjchem-119 226 147 other other ADJ eurjchem-119 226 148     SPACE eurjchem-119 226 149 states state NOUN eurjchem-119 226 150     SPACE eurjchem-119 226 151 close close ADJ eurjchem-119 226 152     SPACE eurjchem-119 226 153 in in ADP eurjchem-119 226 154     SPACE eurjchem-119 226 155 energy energy NOUN eurjchem-119 226 156 . . PUNCT eurjchem-119 226 157     SPACE eurjchem-119 227 1 even even ADV eurjchem-119 227 2     SPACE eurjchem-119 227 3 with with ADP eurjchem-119 227 4     SPACE eurjchem-119 227 5 this this PRON eurjchem-119 227 6     SPACE eurjchem-119 227 7 in in ADP eurjchem-119 227 8     SPACE eurjchem-119 227 9 mind mind NOUN eurjchem-119 227 10 , , PUNCT eurjchem-119 227 11     SPACE eurjchem-119 227 12 atda atda NOUN eurjchem-119 227 13     SPACE eurjchem-119 227 14 values value NOUN eurjchem-119 227 15     SPACE eurjchem-119 227 16 are be AUX eurjchem-119 227 17     SPACE eurjchem-119 227 18 still still ADV eurjchem-119 227 19     SPACE eurjchem-119 227 20 closer close ADJ eurjchem-119 227 21     SPACE eurjchem-119 227 22 to to PART eurjchem-119 227 23     SPACE eurjchem-119 227 24 sac‐ci sac‐ci VERB eurjchem-119 227 25     SPACE eurjchem-119 227 26 ones one NOUN eurjchem-119 227 27 . . PUNCT eurjchem-119 227 28       SPACE eurjchem-119 227 29 148 148 NUM eurjchem-119 227 30     SPACE eurjchem-119 227 31 masunov masunov NOUN eurjchem-119 227 32     SPACE eurjchem-119 227 33 and and CCONJ eurjchem-119 227 34     SPACE eurjchem-119 227 35 mikhailov mikhailov PROPN eurjchem-119 227 36     SPACE eurjchem-119 227 37 / / SYM eurjchem-119 227 38     SPACE eurjchem-119 227 39 european european ADJ eurjchem-119 227 40     SPACE eurjchem-119 227 41 journal journal NOUN eurjchem-119 227 42     SPACE eurjchem-119 227 43 of of ADP eurjchem-119 227 44     SPACE eurjchem-119 227 45 chemistry chemistry NOUN eurjchem-119 227 46     SPACE eurjchem-119 227 47 1 1 NUM eurjchem-119 227 48     SPACE eurjchem-119 227 49 ( ( PUNCT eurjchem-119 227 50 2 2 NUM eurjchem-119 227 51 ) ) PUNCT eurjchem-119 227 52     SPACE eurjchem-119 227 53 ( ( PUNCT eurjchem-119 227 54 2010 2010 NUM eurjchem-119 227 55 ) ) PUNCT eurjchem-119 227 56     SPACE eurjchem-119 227 57 142­161 142­161 NUM eurjchem-119 227 58             SPACE eurjchem-119 227 59 table table NOUN eurjchem-119 227 60     SPACE eurjchem-119 227 61 1 1 NUM eurjchem-119 227 62 . . PUNCT eurjchem-119 227 63     SPACE eurjchem-119 227 64 excitation excitation NOUN eurjchem-119 227 65     SPACE eurjchem-119 227 66 energies energy NOUN eurjchem-119 227 67     SPACE eurjchem-119 227 68 ∆e ∆e PROPN eurjchem-119 227 69     SPACE eurjchem-119 227 70 ( ( PUNCT eurjchem-119 227 71 ev ev PROPN eurjchem-119 227 72 ) ) PUNCT eurjchem-119 227 73 , , PUNCT eurjchem-119 227 74     SPACE eurjchem-119 227 75 major major ADJ eurjchem-119 227 76     SPACE eurjchem-119 227 77 contributing contribute VERB eurjchem-119 227 78     SPACE eurjchem-119 227 79 configurations configuration NOUN eurjchem-119 227 80 , , PUNCT eurjchem-119 227 81     SPACE eurjchem-119 227 82 and and CCONJ eurjchem-119 227 83     SPACE eurjchem-119 227 84 % % NOUN eurjchem-119 227 85     SPACE eurjchem-119 227 86 contributions contribution NOUN eurjchem-119 227 87     SPACE eurjchem-119 227 88 of of ADP eurjchem-119 227 89     SPACE eurjchem-119 227 90 the the DET eurjchem-119 227 91     SPACE eurjchem-119 227 92 leading lead VERB eurjchem-119 227 93     SPACE eurjchem-119 227 94 double double ADJ eurjchem-119 227 95     SPACE eurjchem-119 227 96 excited excited ADJ eurjchem-119 227 97     SPACE eurjchem-119 227 98 configurations configuration NOUN eurjchem-119 227 99     SPACE eurjchem-119 227 100 for for ADP eurjchem-119 227 101     SPACE eurjchem-119 227 102 the the DET eurjchem-119 227 103     SPACE eurjchem-119 227 104 lowest low ADJ eurjchem-119 227 105     SPACE eurjchem-119 227 106 π‐states π‐state NOUN eurjchem-119 227 107     SPACE eurjchem-119 227 108 of of ADP eurjchem-119 227 109     SPACE eurjchem-119 227 110 trans tran NOUN eurjchem-119 227 111     SPACE eurjchem-119 227 112 butadiene butadiene NOUN eurjchem-119 227 113 . . PUNCT eurjchem-119 227 114     SPACE eurjchem-119 227 115 transition transition NOUN eurjchem-119 227 116     SPACE eurjchem-119 227 117 dipoles dipole VERB eurjchem-119 227 118     SPACE eurjchem-119 227 119 μ μ NUM eurjchem-119 227 120     SPACE eurjchem-119 227 121 ( ( PUNCT eurjchem-119 227 122 a.u a.u PROPN eurjchem-119 227 123 . . PROPN eurjchem-119 227 124 ) ) PUNCT eurjchem-119 227 125 , , PUNCT eurjchem-119 227 126     SPACE eurjchem-119 227 127 from from ADP eurjchem-119 227 128     SPACE eurjchem-119 227 129 the the DET eurjchem-119 227 130     SPACE eurjchem-119 227 131 ground ground NOUN eurjchem-119 227 132     SPACE eurjchem-119 227 133 state state NOUN eurjchem-119 227 134     SPACE eurjchem-119 227 135 to to ADP eurjchem-119 227 136     SPACE eurjchem-119 227 137 nbu nbu NOUN eurjchem-119 227 138     SPACE eurjchem-119 227 139 states state NOUN eurjchem-119 227 140 , , PUNCT eurjchem-119 227 141     SPACE eurjchem-119 227 142 and and CCONJ eurjchem-119 227 143     SPACE eurjchem-119 227 144 from from ADP eurjchem-119 227 145     SPACE eurjchem-119 227 146 1bu 1bu NOUN eurjchem-119 227 147     SPACE eurjchem-119 227 148 to to PART eurjchem-119 227 149     SPACE eurjchem-119 227 150 nag nag VERB eurjchem-119 227 151     SPACE eurjchem-119 227 152 states state NOUN eurjchem-119 227 153     SPACE eurjchem-119 227 154 are be AUX eurjchem-119 227 155     SPACE eurjchem-119 227 156 also also ADV eurjchem-119 227 157     SPACE eurjchem-119 227 158 reported report VERB eurjchem-119 227 159 . . PUNCT eurjchem-119 227 160     SPACE eurjchem-119 228 1 all all DET eurjchem-119 228 2     SPACE eurjchem-119 228 3 basis basis NOUN eurjchem-119 228 4     SPACE eurjchem-119 228 5 sets set NOUN eurjchem-119 228 6     SPACE eurjchem-119 228 7 are be AUX eurjchem-119 228 8     SPACE eurjchem-119 228 9 dzp dzp ADJ eurjchem-119 228 10 . . PUNCT eurjchem-119 228 11     SPACE eurjchem-119 229 1 the the DET eurjchem-119 229 2     SPACE eurjchem-119 229 3 benchmark benchmark NOUN eurjchem-119 229 4     SPACE eurjchem-119 229 5 values value NOUN eurjchem-119 229 6     SPACE eurjchem-119 229 7 of of ADP eurjchem-119 229 8     SPACE eurjchem-119 229 9 excitation excitation NOUN eurjchem-119 229 10     SPACE eurjchem-119 229 11 energies energy NOUN eurjchem-119 229 12     SPACE eurjchem-119 229 13 obtained obtain VERB eurjchem-119 229 14     SPACE eurjchem-119 229 15 at at ADP eurjchem-119 229 16     SPACE eurjchem-119 229 17 cas‐pt2 cas‐pt2 PROPN eurjchem-119 229 18 / / SYM eurjchem-119 229 19 ano ano NOUN eurjchem-119 229 20     SPACE eurjchem-119 229 21 are be AUX eurjchem-119 229 22     SPACE eurjchem-119 229 23 taken take VERB eurjchem-119 229 24     SPACE eurjchem-119 229 25 from from ADP eurjchem-119 229 26     SPACE eurjchem-119 229 27 ref ref NOUN eurjchem-119 229 28 . . PUNCT eurjchem-119 229 29     SPACE eurjchem-119 230 1 [ [ X eurjchem-119 230 2 105 105 NUM eurjchem-119 230 3 ] ] PUNCT eurjchem-119 230 4 . . PUNCT eurjchem-119 230 5             SPACE eurjchem-119 230 6 state state NOUN eurjchem-119 230 7     SPACE eurjchem-119 230 8 1bu 1bu NOUN eurjchem-119 230 9     SPACE eurjchem-119 230 10 2bu 2bu ADJ eurjchem-119 230 11     SPACE eurjchem-119 230 12 3bu 3bu ADJ eurjchem-119 230 13     SPACE eurjchem-119 230 14 2ag 2ag ADJ eurjchem-119 230 15     SPACE eurjchem-119 230 16 3ag 3ag ADJ eurjchem-119 230 17     SPACE eurjchem-119 230 18 4ag 4ag ADJ eurjchem-119 230 19     SPACE eurjchem-119 230 20 5ag 5ag ADJ eurjchem-119 230 21     SPACE eurjchem-119 230 22 cis cis NOUN eurjchem-119 230 23     SPACE eurjchem-119 230 24 ∆e ∆e PROPN eurjchem-119 230 25 , , PUNCT eurjchem-119 230 26 ev ev ADP eurjchem-119 230 27     SPACE eurjchem-119 230 28 6.66 6.66 NUM eurjchem-119 230 29     SPACE eurjchem-119 230 30 12.15 12.15 NUM eurjchem-119 230 31     SPACE eurjchem-119 230 32 ‐ ‐ NOUN eurjchem-119 230 33 9.66 9.66 NUM eurjchem-119 230 34 9.03 9.03 NUM eurjchem-119 230 35 ‐ ‐ NOUN eurjchem-119 230 36     SPACE eurjchem-119 230 37 ‐ ‐ ADJ eurjchem-119 230 38 config config NOUN eurjchem-119 230 39 . . PUNCT eurjchem-119 230 40     SPACE eurjchem-119 230 41 ( ( PUNCT eurjchem-119 230 42 1‐1 1‐1 NOUN eurjchem-119 230 43 ' ' PUNCT eurjchem-119 230 44 ) ) PUNCT eurjchem-119 230 45     SPACE eurjchem-119 230 46 ( ( PUNCT eurjchem-119 230 47 2‐2 2‐2 PROPN eurjchem-119 230 48 ' ' PART eurjchem-119 230 49 ) ) PUNCT eurjchem-119 230 50     SPACE eurjchem-119 230 51 ‐ ‐ NOUN eurjchem-119 230 52 ( ( PUNCT eurjchem-119 230 53 1‐2')+(2‐1 1‐2')+(2‐1 NOUN eurjchem-119 230 54 ' ' PUNCT eurjchem-119 230 55 ) ) PUNCT eurjchem-119 230 56 ( ( PUNCT eurjchem-119 230 57 1‐2')‐(2‐1 1‐2')‐(2‐1 NUM eurjchem-119 230 58 ' ' PUNCT eurjchem-119 230 59 ) ) PUNCT eurjchem-119 230 60 ‐ ‐ VERB eurjchem-119 230 61     SPACE eurjchem-119 230 62 ‐ ‐ NOUN eurjchem-119 230 63 μ μ PROPN eurjchem-119 230 64 , , PUNCT eurjchem-119 230 65 a.u a.u PROPN eurjchem-119 230 66 . . PROPN eurjchem-119 230 67     SPACE eurjchem-119 230 68 2.661 2.661 NUM eurjchem-119 230 69     SPACE eurjchem-119 230 70 0.784 0.784 NUM eurjchem-119 230 71     SPACE eurjchem-119 230 72 ‐ ‐ ADV eurjchem-119 230 73 2.682 2.682 NUM eurjchem-119 230 74 0.112 0.112 NUM eurjchem-119 230 75 ‐ ‐ NOUN eurjchem-119 230 76     SPACE eurjchem-119 230 77 ‐ ‐ ADJ eurjchem-119 230 78 cis(d cis(d NOUN eurjchem-119 230 79 ) ) PUNCT eurjchem-119 230 80     SPACE eurjchem-119 230 81 ∆e ∆e PROPN eurjchem-119 230 82 , , PUNCT eurjchem-119 230 83 ev ev VERB eurjchem-119 230 84     SPACE eurjchem-119 230 85 6.77 6.77 NUM eurjchem-119 230 86     SPACE eurjchem-119 230 87 11.33 11.33 NUM eurjchem-119 230 88     SPACE eurjchem-119 230 89 ‐ ‐ NOUN eurjchem-119 230 90 7.95 7.95 NUM eurjchem-119 230 91 9.28 9.28 NUM eurjchem-119 230 92 ‐ ‐ NOUN eurjchem-119 230 93     SPACE eurjchem-119 230 94 ‐ ‐ ADJ eurjchem-119 230 95 sac­ci sac­ci ADJ eurjchem-119 230 96     SPACE eurjchem-119 230 97 ( ( PUNCT eurjchem-119 230 98 sd­r sd­r NOUN eurjchem-119 230 99 ) ) PUNCT eurjchem-119 230 100     SPACE eurjchem-119 230 101 ∆e ∆e PROPN eurjchem-119 230 102 , , PUNCT eurjchem-119 230 103 ev ev VERB eurjchem-119 230 104     SPACE eurjchem-119 230 105 6.86 6.86 NUM eurjchem-119 230 106     SPACE eurjchem-119 230 107 11.72 11.72 NUM eurjchem-119 230 108     SPACE eurjchem-119 230 109 15.31 15.31 NUM eurjchem-119 230 110 7.51 7.51 NUM eurjchem-119 230 111 9.41 9.41 NUM eurjchem-119 230 112 12.65 12.65 NUM eurjchem-119 230 113     SPACE eurjchem-119 230 114 16.71 16.71 NUM eurjchem-119 230 115 config config NOUN eurjchem-119 230 116 . . PUNCT eurjchem-119 230 117     SPACE eurjchem-119 231 1 ( ( PUNCT eurjchem-119 231 2 1‐1 1‐1 NOUN eurjchem-119 231 3 ' ' PUNCT eurjchem-119 231 4 ) ) PUNCT eurjchem-119 231 5     SPACE eurjchem-119 231 6 ( ( PUNCT eurjchem-119 231 7 2‐2')+(11‐1’2 2‐2')+(11‐1’2 NUM eurjchem-119 231 8 ' ' PUNCT eurjchem-119 231 9 ) ) PUNCT eurjchem-119 231 10     SPACE eurjchem-119 231 11 ( ( PUNCT eurjchem-119 231 12 11‐1'2’)‐(12‐1’1 11‐1'2’)‐(12‐1’1 NOUN eurjchem-119 231 13 ' ' PUNCT eurjchem-119 231 14 ) ) PUNCT eurjchem-119 231 15     SPACE eurjchem-119 231 16 ( ( PUNCT eurjchem-119 231 17 2‐1')+(1‐2')+(11‐1’1 2‐1')+(1‐2')+(11‐1’1 NOUN eurjchem-119 231 18 ' ' PUNCT eurjchem-119 231 19 ) ) PUNCT eurjchem-119 231 20     SPACE eurjchem-119 231 21 ( ( PUNCT eurjchem-119 231 22 1‐2')‐(2‐1 1‐2')‐(2‐1 NUM eurjchem-119 231 23 ' ' PUNCT eurjchem-119 231 24 ) ) PUNCT eurjchem-119 231 25 ( ( PUNCT eurjchem-119 231 26 2‐1')+(1‐2')‐ 2‐1')+(1‐2')‐ NUM eurjchem-119 231 27     SPACE eurjchem-119 231 28 ( ( PUNCT eurjchem-119 231 29 11‐1’1 11‐1’1 NUM eurjchem-119 231 30 ' ' PUNCT eurjchem-119 231 31 ) ) PUNCT eurjchem-119 231 32     SPACE eurjchem-119 231 33 ( ( PUNCT eurjchem-119 231 34 12‐1’2’)+(22‐1’1’)+ 12‐1’2’)+(22‐1’1’)+ NUM eurjchem-119 231 35     SPACE eurjchem-119 231 36 ( ( PUNCT eurjchem-119 231 37 11‐2’2 11‐2’2 NUM eurjchem-119 231 38 ’ ' PUNCT eurjchem-119 231 39 ) ) PUNCT eurjchem-119 231 40     SPACE eurjchem-119 231 41 % % NOUN eurjchem-119 232 1 d d NOUN eurjchem-119 232 2     SPACE eurjchem-119 232 3 0 0 NUM eurjchem-119 232 4     SPACE eurjchem-119 232 5 2 2 NUM eurjchem-119 232 6     SPACE eurjchem-119 232 7 78 78 NUM eurjchem-119 232 8 13 13 NUM eurjchem-119 232 9 0 0 NUM eurjchem-119 232 10 53 53 NUM eurjchem-119 232 11     SPACE eurjchem-119 232 12 83 83 NUM eurjchem-119 232 13 μ μ NUM eurjchem-119 232 14 , , PUNCT eurjchem-119 232 15 a.u a.u PROPN eurjchem-119 232 16 . . PROPN eurjchem-119 232 17     SPACE eurjchem-119 232 18 2.291 2.291 NUM eurjchem-119 232 19     SPACE eurjchem-119 232 20 0.874 0.874 NUM eurjchem-119 232 21     SPACE eurjchem-119 232 22 0.17 0.17 NUM eurjchem-119 232 23 1.695 1.695 NUM eurjchem-119 232 24 0.306 0.306 NUM eurjchem-119 232 25 2.698 2.698 NUM eurjchem-119 232 26     SPACE eurjchem-119 232 27 0.557 0.557 NUM eurjchem-119 232 28 atda­b3lyp atda­b3lyp NOUN eurjchem-119 232 29     SPACE eurjchem-119 232 30 ∆e ∆e PROPN eurjchem-119 232 31 , , PUNCT eurjchem-119 232 32 ev ev ADP eurjchem-119 232 33     SPACE eurjchem-119 232 34 5.94 5.94 NUM eurjchem-119 232 35     SPACE eurjchem-119 232 36 10.33 10.33 NUM eurjchem-119 232 37     SPACE eurjchem-119 232 38 14.52 14.52 NUM eurjchem-119 232 39 7.11 7.11 NUM eurjchem-119 232 40 8.57 8.57 NUM eurjchem-119 232 41 11.89 11.89 NUM eurjchem-119 232 42     SPACE eurjchem-119 232 43 16.28 16.28 NUM eurjchem-119 232 44 config config NOUN eurjchem-119 232 45 . . PUNCT eurjchem-119 232 46     SPACE eurjchem-119 232 47 ( ( PUNCT eurjchem-119 232 48 1‐1 1‐1 NOUN eurjchem-119 232 49 ' ' PUNCT eurjchem-119 232 50 ) ) PUNCT eurjchem-119 232 51     SPACE eurjchem-119 232 52 ( ( PUNCT eurjchem-119 232 53 2‐2 2‐2 PROPN eurjchem-119 232 54 ' ' PART eurjchem-119 232 55 ) ) PUNCT eurjchem-119 232 56     SPACE eurjchem-119 232 57 ( ( PUNCT eurjchem-119 232 58 1‐1')((1‐2’)‐(2‐1 1‐1')((1‐2’)‐(2‐1 NUM eurjchem-119 232 59 ’ ' PUNCT eurjchem-119 232 60 ) ) PUNCT eurjchem-119 232 61 ) ) PUNCT eurjchem-119 232 62 ( ( PUNCT eurjchem-119 232 63 2‐1')+(1‐2 2‐1')+(1‐2 NOUN eurjchem-119 232 64 ' ' NUM eurjchem-119 232 65 ) ) PUNCT eurjchem-119 232 66 ( ( PUNCT eurjchem-119 232 67 1‐2')‐(2‐1 1‐2')‐(2‐1 NUM eurjchem-119 232 68 ' ' NUM eurjchem-119 232 69 ) ) PUNCT eurjchem-119 232 70 ( ( PUNCT eurjchem-119 232 71 1‐1')(1‐1 1‐1')(1‐1 NUM eurjchem-119 232 72 ' ' PUNCT eurjchem-119 232 73 ) ) PUNCT eurjchem-119 232 74     SPACE eurjchem-119 232 75 ( ( PUNCT eurjchem-119 232 76 1‐1’)(2‐2 1‐1’)(2‐2 NUM eurjchem-119 232 77 ’ ' PUNCT eurjchem-119 232 78 ) ) PUNCT eurjchem-119 232 79 μ μ PROPN eurjchem-119 232 80 , , PUNCT eurjchem-119 232 81 a.u a.u PROPN eurjchem-119 232 82 . . PROPN eurjchem-119 232 83     SPACE eurjchem-119 233 1 2.131 2.131 NUM eurjchem-119 233 2     SPACE eurjchem-119 233 3 0.706 0.706 NUM eurjchem-119 233 4     SPACE eurjchem-119 233 5 1.485 1.485 NUM eurjchem-119 233 6 0.086 0.086 NUM eurjchem-119 233 7 2.131 2.131 NUM eurjchem-119 233 8     SPACE eurjchem-119 233 9 0.706 0.706 NUM eurjchem-119 233 10 qr­b3lyp qr­b3lyp SYM eurjchem-119 233 11     SPACE eurjchem-119 233 12 μ μ PROPN eurjchem-119 233 13 , , PUNCT eurjchem-119 233 14 a.u a.u PROPN eurjchem-119 233 15 . . NOUN eurjchem-119 233 16             SPACE eurjchem-119 233 17 1.293 1.293 NUM eurjchem-119 233 18 0.199 0.199 NUM eurjchem-119 233 19 ‐ ‐ NOUN eurjchem-119 233 20     SPACE eurjchem-119 233 21 ‐ ‐ NOUN eurjchem-119 233 22 cas­pt2/ cas­pt2/ NUM eurjchem-119 233 23     SPACE eurjchem-119 233 24 /ano /ano PROPN eurjchem-119 233 25     SPACE eurjchem-119 233 26 ∆e ∆e PROPN eurjchem-119 233 27 , , PUNCT eurjchem-119 233 28 ev ev ADP eurjchem-119 233 29     SPACE eurjchem-119 233 30 6.06 6.06 NUM eurjchem-119 233 31     SPACE eurjchem-119 233 32 ‐ ‐ NOUN eurjchem-119 233 33     SPACE eurjchem-119 233 34 ‐ ‐ NOUN eurjchem-119 233 35 6.27 6.27 NUM eurjchem-119 233 36 ‐ ‐ NOUN eurjchem-119 233 37 ‐ ‐ NOUN eurjchem-119 233 38     SPACE eurjchem-119 233 39 ‐ ‐ NOUN eurjchem-119 233 40     SPACE eurjchem-119 233 41 according accord VERB eurjchem-119 233 42     SPACE eurjchem-119 233 43 to to ADP eurjchem-119 233 44     SPACE eurjchem-119 233 45 eq eq NOUN eurjchem-119 233 46 . . PROPN eurjchem-119 233 47     SPACE eurjchem-119 233 48 ( ( PUNCT eurjchem-119 233 49 11–13 11–13 NUM eurjchem-119 233 50 ) ) PUNCT eurjchem-119 233 51 , , PUNCT eurjchem-119 233 52     SPACE eurjchem-119 233 53 transition transition NOUN eurjchem-119 233 54     SPACE eurjchem-119 233 55 dipole dipole NOUN eurjchem-119 233 56     SPACE eurjchem-119 233 57 moment moment NOUN eurjchem-119 233 58     SPACE eurjchem-119 233 59 between between ADP eurjchem-119 233 60     SPACE eurjchem-119 233 61 the the DET eurjchem-119 233 62     SPACE eurjchem-119 233 63 single single ADJ eurjchem-119 233 64     SPACE eurjchem-119 233 65 and and CCONJ eurjchem-119 233 66     SPACE eurjchem-119 233 67 the the DET eurjchem-119 233 68     SPACE eurjchem-119 233 69 double double ADJ eurjchem-119 233 70     SPACE eurjchem-119 233 71 excited excited ADJ eurjchem-119 233 72     SPACE eurjchem-119 233 73 state state NOUN eurjchem-119 233 74     SPACE eurjchem-119 233 75 ( ( PUNCT eurjchem-119 233 76 including include VERB eurjchem-119 233 77     SPACE eurjchem-119 233 78 this this PRON eurjchem-119 233 79     SPACE eurjchem-119 233 80 singly singly ADV eurjchem-119 233 81     SPACE eurjchem-119 233 82 excited excited ADJ eurjchem-119 233 83     SPACE eurjchem-119 233 84 state state NOUN eurjchem-119 233 85     SPACE eurjchem-119 233 86 as as ADP eurjchem-119 233 87     SPACE eurjchem-119 233 88 its its PRON eurjchem-119 233 89     SPACE eurjchem-119 233 90 component component NOUN eurjchem-119 233 91 ) ) PUNCT eurjchem-119 233 92     SPACE eurjchem-119 233 93 is be AUX eurjchem-119 233 94     SPACE eurjchem-119 233 95 equal equal ADJ eurjchem-119 233 96     SPACE eurjchem-119 233 97 to to ADP eurjchem-119 233 98     SPACE eurjchem-119 233 99 one one NOUN eurjchem-119 233 100     SPACE eurjchem-119 233 101 from from ADP eurjchem-119 233 102     SPACE eurjchem-119 233 103 the the DET eurjchem-119 233 104     SPACE eurjchem-119 233 105 ground ground NOUN eurjchem-119 233 106     SPACE eurjchem-119 233 107 to to ADP eurjchem-119 233 108     SPACE eurjchem-119 233 109 the the DET eurjchem-119 233 110     SPACE eurjchem-119 233 111 second second ADJ eurjchem-119 233 112     SPACE eurjchem-119 233 113 component component NOUN eurjchem-119 233 114     SPACE eurjchem-119 233 115 of of ADP eurjchem-119 233 116     SPACE eurjchem-119 233 117 the the DET eurjchem-119 233 118     SPACE eurjchem-119 233 119 double double ADJ eurjchem-119 233 120     SPACE eurjchem-119 233 121 excited excited ADJ eurjchem-119 233 122     SPACE eurjchem-119 233 123 state state NOUN eurjchem-119 233 124 . . PUNCT eurjchem-119 233 125     SPACE eurjchem-119 234 1 sac‐ci sac‐ci PROPN eurjchem-119 234 2     SPACE eurjchem-119 234 3 transition transition NOUN eurjchem-119 234 4     SPACE eurjchem-119 234 5 dipole dipole NOUN eurjchem-119 234 6     SPACE eurjchem-119 234 7 values value NOUN eurjchem-119 234 8     SPACE eurjchem-119 234 9 between between ADP eurjchem-119 234 10     SPACE eurjchem-119 234 11 respective respective ADJ eurjchem-119 234 12     SPACE eurjchem-119 234 13 states state NOUN eurjchem-119 234 14     SPACE eurjchem-119 234 15 are be AUX eurjchem-119 234 16     SPACE eurjchem-119 234 17 close close ADJ eurjchem-119 234 18     SPACE eurjchem-119 234 19 to to ADP eurjchem-119 234 20     SPACE eurjchem-119 234 21 this this DET eurjchem-119 234 22     SPACE eurjchem-119 234 23 ceo ceo NOUN eurjchem-119 234 24     SPACE eurjchem-119 234 25 relationship relationship NOUN eurjchem-119 234 26 , , PUNCT eurjchem-119 234 27     SPACE eurjchem-119 234 28 which which PRON eurjchem-119 234 29     SPACE eurjchem-119 234 30 confirms confirm VERB eurjchem-119 234 31     SPACE eurjchem-119 234 32 our our PRON eurjchem-119 234 33     SPACE eurjchem-119 234 34 classification classification NOUN eurjchem-119 234 35     SPACE eurjchem-119 234 36 of of ADP eurjchem-119 234 37     SPACE eurjchem-119 234 38 covalent covalent NOUN eurjchem-119 234 39     SPACE eurjchem-119 234 40 states state NOUN eurjchem-119 234 41     SPACE eurjchem-119 234 42 into into ADP eurjchem-119 234 43     SPACE eurjchem-119 234 44 predominantly predominantly ADV eurjchem-119 234 45     SPACE eurjchem-119 234 46 single single ADJ eurjchem-119 234 47     SPACE eurjchem-119 234 48 and and CCONJ eurjchem-119 234 49     SPACE eurjchem-119 234 50 predominantly predominantly ADV eurjchem-119 234 51     SPACE eurjchem-119 234 52 double double ADJ eurjchem-119 234 53     SPACE eurjchem-119 234 54 excitations excitation NOUN eurjchem-119 234 55 . . PUNCT eurjchem-119 234 56     SPACE eurjchem-119 235 1 the the DET eurjchem-119 235 2     SPACE eurjchem-119 235 3 accuracy accuracy NOUN eurjchem-119 235 4     SPACE eurjchem-119 235 5 of of ADP eurjchem-119 235 6     SPACE eurjchem-119 235 7 atda atda NOUN eurjchem-119 235 8     SPACE eurjchem-119 235 9 in in ADP eurjchem-119 235 10     SPACE eurjchem-119 235 11 prediction prediction NOUN eurjchem-119 235 12     SPACE eurjchem-119 235 13 of of ADP eurjchem-119 235 14     SPACE eurjchem-119 235 15 the the DET eurjchem-119 235 16     SPACE eurjchem-119 235 17 permanent permanent ADJ eurjchem-119 235 18     SPACE eurjchem-119 235 19 dipole dipole NOUN eurjchem-119 235 20     SPACE eurjchem-119 235 21 moments moment NOUN eurjchem-119 235 22     SPACE eurjchem-119 235 23 is be AUX eurjchem-119 235 24     SPACE eurjchem-119 235 25 reviewed review VERB eurjchem-119 235 26     SPACE eurjchem-119 235 27 in in ADP eurjchem-119 235 28     SPACE eurjchem-119 235 29 the the DET eurjchem-119 235 30     SPACE eurjchem-119 235 31 next next ADJ eurjchem-119 235 32     SPACE eurjchem-119 235 33 subsection subsection NOUN eurjchem-119 235 34 . . PUNCT eurjchem-119 235 35             SPACE eurjchem-119 235 36 figure figure NOUN eurjchem-119 235 37     SPACE eurjchem-119 235 38 2 2 NUM eurjchem-119 235 39 . . PUNCT eurjchem-119 235 40     SPACE eurjchem-119 236 1 calculated calculate VERB eurjchem-119 236 2     SPACE eurjchem-119 236 3 transition transition NOUN eurjchem-119 236 4     SPACE eurjchem-119 236 5 dipoles dipole VERB eurjchem-119 236 6     SPACE eurjchem-119 236 7 from from ADP eurjchem-119 236 8     SPACE eurjchem-119 236 9 1bu 1bu ADJ eurjchem-119 236 10     SPACE eurjchem-119 236 11 state state NOUN eurjchem-119 236 12     SPACE eurjchem-119 236 13 to to ADP eurjchem-119 236 14     SPACE eurjchem-119 236 15 a a DET eurjchem-119 236 16     SPACE eurjchem-119 236 17 manifold manifold NOUN eurjchem-119 236 18     SPACE eurjchem-119 236 19 of of ADP eurjchem-119 236 20     SPACE eurjchem-119 236 21 nag nag VERB eurjchem-119 236 22 states state NOUN eurjchem-119 236 23     SPACE eurjchem-119 236 24 in in ADP eurjchem-119 236 25     SPACE eurjchem-119 236 26 trans‐butadiene trans‐butadiene NOUN eurjchem-119 236 27     SPACE eurjchem-119 236 28 vs. vs. NOUN eurjchem-119 236 29     SPACE eurjchem-119 236 30 excitation excitation NOUN eurjchem-119 236 31     SPACE eurjchem-119 236 32 energy energy NOUN eurjchem-119 236 33     SPACE eurjchem-119 236 34 of of ADP eurjchem-119 236 35     SPACE eurjchem-119 236 36 nag nag VERB eurjchem-119 236 37     SPACE eurjchem-119 236 38 states state NOUN eurjchem-119 236 39 . . PUNCT eurjchem-119 236 40     SPACE eurjchem-119 236 41 with with ADP eurjchem-119 236 42     SPACE eurjchem-119 236 43 text text NOUN eurjchem-119 236 44     SPACE eurjchem-119 236 45 labeled label VERB eurjchem-119 236 46     SPACE eurjchem-119 236 47 are be AUX eurjchem-119 236 48     SPACE eurjchem-119 236 49 configurations configuration NOUN eurjchem-119 236 50     SPACE eurjchem-119 236 51 and and CCONJ eurjchem-119 236 52     SPACE eurjchem-119 236 53 percentage percentage NOUN eurjchem-119 236 54     SPACE eurjchem-119 236 55 of of ADP eurjchem-119 236 56     SPACE eurjchem-119 236 57 double double ADJ eurjchem-119 236 58     SPACE eurjchem-119 236 59 excitation excitation NOUN eurjchem-119 236 60 . . PUNCT eurjchem-119 236 61     SPACE eurjchem-119 236 62 color color NOUN eurjchem-119 236 63     SPACE eurjchem-119 236 64 of of ADP eurjchem-119 236 65     SPACE eurjchem-119 236 66 the the DET eurjchem-119 236 67     SPACE eurjchem-119 236 68 text text NOUN eurjchem-119 236 69     SPACE eurjchem-119 236 70 correspond correspond VERB eurjchem-119 236 71     SPACE eurjchem-119 236 72 to to ADP eurjchem-119 236 73     SPACE eurjchem-119 236 74 the the DET eurjchem-119 236 75     SPACE eurjchem-119 236 76 legend legend NOUN eurjchem-119 236 77 : : PUNCT eurjchem-119 236 78     SPACE eurjchem-119 236 79 red red PROPN eurjchem-119 236 80     SPACE eurjchem-119 236 81 is be AUX eurjchem-119 236 82     SPACE eurjchem-119 236 83 for for ADP eurjchem-119 236 84     SPACE eurjchem-119 236 85 sac‐ci sac‐ci PROPN eurjchem-119 236 86 , , PUNCT eurjchem-119 236 87     SPACE eurjchem-119 236 88 and and CCONJ eurjchem-119 236 89     SPACE eurjchem-119 236 90 blue blue NOUN eurjchem-119 236 91     SPACE eurjchem-119 236 92 is be AUX eurjchem-119 236 93     SPACE eurjchem-119 236 94 for for ADP eurjchem-119 236 95     SPACE eurjchem-119 236 96 atda atda NOUN eurjchem-119 236 97 . . PUNCT eurjchem-119 236 98     SPACE eurjchem-119 236 99 circled circle VERB eurjchem-119 236 100     SPACE eurjchem-119 236 101 are be AUX eurjchem-119 236 102     SPACE eurjchem-119 236 103 the the DET eurjchem-119 236 104     SPACE eurjchem-119 236 105 states state NOUN eurjchem-119 236 106     SPACE eurjchem-119 236 107 of of ADP eurjchem-119 236 108     SPACE eurjchem-119 236 109 similar similar ADJ eurjchem-119 236 110     SPACE eurjchem-119 236 111 configuration configuration NOUN eurjchem-119 236 112     SPACE eurjchem-119 236 113 in in ADP eurjchem-119 236 114     SPACE eurjchem-119 236 115 different different ADJ eurjchem-119 236 116     SPACE eurjchem-119 236 117 methods method NOUN eurjchem-119 236 118 . . PUNCT eurjchem-119 236 119     SPACE eurjchem-119 237 1 the the DET eurjchem-119 237 2     SPACE eurjchem-119 237 3 first first ADJ eurjchem-119 237 4     SPACE eurjchem-119 237 5 two two NUM eurjchem-119 237 6     SPACE eurjchem-119 237 7 ag ag PROPN eurjchem-119 237 8     SPACE eurjchem-119 237 9 states state NOUN eurjchem-119 237 10     SPACE eurjchem-119 237 11 below below ADP eurjchem-119 237 12     SPACE eurjchem-119 237 13 10ev 10ev NOUN eurjchem-119 237 14 , , PUNCT eurjchem-119 237 15     SPACE eurjchem-119 237 16 obtained obtain VERB eurjchem-119 237 17     SPACE eurjchem-119 237 18 in in ADP eurjchem-119 237 19     SPACE eurjchem-119 237 20 the the DET eurjchem-119 237 21     SPACE eurjchem-119 237 22 atda atda NOUN eurjchem-119 237 23 , , PUNCT eurjchem-119 237 24     SPACE eurjchem-119 237 25 are be AUX eurjchem-119 237 26     SPACE eurjchem-119 237 27 of of ADP eurjchem-119 237 28     SPACE eurjchem-119 237 29 single single ADJ eurjchem-119 237 30     SPACE eurjchem-119 237 31 excited excited ADJ eurjchem-119 237 32     SPACE eurjchem-119 237 33 nature nature NOUN eurjchem-119 237 34 . . PUNCT eurjchem-119 237 35     SPACE eurjchem-119 238 1 all all DET eurjchem-119 238 2     SPACE eurjchem-119 238 3 other other ADJ eurjchem-119 238 4     SPACE eurjchem-119 238 5 atda atda NOUN eurjchem-119 238 6     SPACE eurjchem-119 238 7 states state NOUN eurjchem-119 238 8     SPACE eurjchem-119 238 9 above above ADP eurjchem-119 238 10     SPACE eurjchem-119 238 11 10ev 10ev NOUN eurjchem-119 238 12     SPACE eurjchem-119 238 13 with with ADP eurjchem-119 238 14     SPACE eurjchem-119 238 15 essentially essentially ADV eurjchem-119 238 16     SPACE eurjchem-119 238 17 non‐zero non‐zero NOUN eurjchem-119 238 18     SPACE eurjchem-119 238 19 dipoles dipole NOUN eurjchem-119 238 20     SPACE eurjchem-119 238 21 correspond correspond VERB eurjchem-119 238 22     SPACE eurjchem-119 238 23 to to PART eurjchem-119 238 24     SPACE eurjchem-119 238 25 double double VERB eurjchem-119 238 26     SPACE eurjchem-119 238 27 exited exit VERB eurjchem-119 238 28     SPACE eurjchem-119 238 29 states state NOUN eurjchem-119 238 30     SPACE eurjchem-119 238 31 constructed construct VERB eurjchem-119 238 32     SPACE eurjchem-119 238 33 as as ADP eurjchem-119 238 34     SPACE eurjchem-119 238 35 ( ( PUNCT eurjchem-119 238 36 1bu 1bu NOUN eurjchem-119 238 37     SPACE eurjchem-119 238 38 nbu nbu PROPN eurjchem-119 238 39 ) ) PUNCT eurjchem-119 238 40 . . PUNCT eurjchem-119 238 41         SPACE eurjchem-119 239 1 2.3 2.3 NUM eurjchem-119 239 2 . . PUNCT eurjchem-119 239 3     SPACE eurjchem-119 239 4 benchmarking benchmarke VERB eurjchem-119 239 5     SPACE eurjchem-119 239 6 atda atda NOUN eurjchem-119 239 7     SPACE eurjchem-119 239 8 study study NOUN eurjchem-119 239 9     SPACE eurjchem-119 239 10 of of ADP eurjchem-119 239 11     SPACE eurjchem-119 239 12 the the DET eurjchem-119 239 13     SPACE eurjchem-119 239 14 permanent permanent ADJ eurjchem-119 239 15     SPACE eurjchem-119 239 16 excited excited ADJ eurjchem-119 239 17     SPACE eurjchem-119 239 18 state state NOUN eurjchem-119 239 19     SPACE eurjchem-119 239 20 dipoles dipole NOUN eurjchem-119 239 21     SPACE eurjchem-119 239 22 in in ADP eurjchem-119 239 23     SPACE eurjchem-119 239 24 order order NOUN eurjchem-119 239 25     SPACE eurjchem-119 239 26 to to PART eurjchem-119 239 27     SPACE eurjchem-119 239 28 investigate investigate VERB eurjchem-119 239 29     SPACE eurjchem-119 239 30 the the DET eurjchem-119 239 31     SPACE eurjchem-119 239 32 permanent permanent ADJ eurjchem-119 239 33     SPACE eurjchem-119 239 34 dipole dipole NOUN eurjchem-119 239 35     SPACE eurjchem-119 239 36 moments moment NOUN eurjchem-119 239 37     SPACE eurjchem-119 239 38 of of ADP eurjchem-119 239 39     SPACE eurjchem-119 239 40 the the DET eurjchem-119 239 41     SPACE eurjchem-119 239 42 excited excited ADJ eurjchem-119 239 43     SPACE eurjchem-119 239 44 states state NOUN eurjchem-119 239 45     SPACE eurjchem-119 239 46 in in ADP eurjchem-119 239 47     SPACE eurjchem-119 239 48 a a DET eurjchem-119 239 49     SPACE eurjchem-119 239 50 prototypical prototypical ADJ eurjchem-119 239 51     SPACE eurjchem-119 239 52 donor donor NOUN eurjchem-119 239 53 / / SYM eurjchem-119 239 54 acceptor acceptor NOUN eurjchem-119 239 55     SPACE eurjchem-119 239 56 ( ( PUNCT eurjchem-119 239 57 d d PROPN eurjchem-119 239 58 / / SYM eurjchem-119 239 59 a a NOUN eurjchem-119 239 60 ) ) PUNCT eurjchem-119 239 61     SPACE eurjchem-119 239 62 substituted substitute VERB eurjchem-119 239 63     SPACE eurjchem-119 239 64 conjugated conjugated ADJ eurjchem-119 239 65     SPACE eurjchem-119 239 66 molecule molecule NOUN eurjchem-119 239 67 , , PUNCT eurjchem-119 239 68     SPACE eurjchem-119 239 69 let let VERB eurjchem-119 239 70     SPACE eurjchem-119 239 71 us we PRON eurjchem-119 239 72     SPACE eurjchem-119 239 73 consider consider VERB eurjchem-119 239 74     SPACE eurjchem-119 239 75 para‐ para‐ PROPN eurjchem-119 239 76 nitroaniline nitroaniline NOUN eurjchem-119 239 77     SPACE eurjchem-119 239 78 ( ( PUNCT eurjchem-119 239 79 pna pna PROPN eurjchem-119 239 80 ) ) PUNCT eurjchem-119 239 81 . . PUNCT eurjchem-119 239 82     SPACE eurjchem-119 240 1 its its PRON eurjchem-119 240 2     SPACE eurjchem-119 240 3 structure structure NOUN eurjchem-119 240 4     SPACE eurjchem-119 240 5 is be AUX eurjchem-119 240 6     SPACE eurjchem-119 240 7 shown show VERB eurjchem-119 240 8     SPACE eurjchem-119 240 9 in in ADP eurjchem-119 240 10     SPACE eurjchem-119 240 11 scheme scheme NOUN eurjchem-119 240 12     SPACE eurjchem-119 240 13 2 2 NUM eurjchem-119 240 14 . . PUNCT eurjchem-119 240 15             SPACE eurjchem-119 240 16 scheme scheme NOUN eurjchem-119 240 17     SPACE eurjchem-119 240 18 2 2 NUM eurjchem-119 240 19 . . PUNCT eurjchem-119 240 20     SPACE eurjchem-119 240 21 para‐nitroaniline para‐nitroaniline NOUN eurjchem-119 240 22     SPACE eurjchem-119 240 23 molecule molecule NOUN eurjchem-119 240 24 . . PUNCT eurjchem-119 240 25         SPACE eurjchem-119 241 1 pna pna NOUN eurjchem-119 241 2     SPACE eurjchem-119 241 3 has have AUX eurjchem-119 241 4     SPACE eurjchem-119 241 5 a a DET eurjchem-119 241 6     SPACE eurjchem-119 241 7 nonbonded nonbonde VERB eurjchem-119 241 8     SPACE eurjchem-119 241 9 electron electron NOUN eurjchem-119 241 10     SPACE eurjchem-119 241 11 pair pair NOUN eurjchem-119 241 12     SPACE eurjchem-119 241 13 localized localize VERB eurjchem-119 241 14     SPACE eurjchem-119 241 15 on on ADP eurjchem-119 241 16     SPACE eurjchem-119 241 17 the the DET eurjchem-119 241 18     SPACE eurjchem-119 241 19 amino amino NOUN eurjchem-119 241 20     SPACE eurjchem-119 241 21 group group NOUN eurjchem-119 241 22     SPACE eurjchem-119 241 23 ( ( PUNCT eurjchem-119 241 24 which which PRON eurjchem-119 241 25     SPACE eurjchem-119 241 26 plays play VERB eurjchem-119 241 27     SPACE eurjchem-119 241 28 a a DET eurjchem-119 241 29     SPACE eurjchem-119 241 30 role role NOUN eurjchem-119 241 31     SPACE eurjchem-119 241 32 of of ADP eurjchem-119 241 33     SPACE eurjchem-119 241 34 donor donor NOUN eurjchem-119 241 35 ) ) PUNCT eurjchem-119 241 36     SPACE eurjchem-119 241 37 and and CCONJ eurjchem-119 241 38     SPACE eurjchem-119 241 39 a a DET eurjchem-119 241 40     SPACE eurjchem-119 241 41 low‐lying low‐lye VERB eurjchem-119 241 42     SPACE eurjchem-119 241 43 vacant vacant ADJ eurjchem-119 241 44     SPACE eurjchem-119 241 45 antibonding antibonde VERB eurjchem-119 241 46     SPACE eurjchem-119 241 47 orbital orbital NOUN eurjchem-119 241 48     SPACE eurjchem-119 241 49 localized localize VERB eurjchem-119 241 50     SPACE eurjchem-119 241 51 on on ADP eurjchem-119 241 52     SPACE eurjchem-119 241 53 the the DET eurjchem-119 241 54     SPACE eurjchem-119 241 55 nitro nitro NOUN eurjchem-119 241 56     SPACE eurjchem-119 241 57 group group NOUN eurjchem-119 241 58     SPACE eurjchem-119 241 59 ( ( PUNCT eurjchem-119 241 60 electron electron NOUN eurjchem-119 241 61     SPACE eurjchem-119 241 62 acceptor acceptor NOUN eurjchem-119 241 63 ) ) PUNCT eurjchem-119 241 64 . . PUNCT eurjchem-119 241 65     SPACE eurjchem-119 242 1 the the DET eurjchem-119 242 2     SPACE eurjchem-119 242 3 ‐conjugation ‐conjugation NOUN eurjchem-119 242 4     SPACE eurjchem-119 242 5 through through ADP eurjchem-119 242 6     SPACE eurjchem-119 242 7 the the DET eurjchem-119 242 8     SPACE eurjchem-119 242 9 six‐membered six‐membere VERB eurjchem-119 242 10     SPACE eurjchem-119 242 11 phenyl phenyl NOUN eurjchem-119 242 12     SPACE eurjchem-119 242 13 ring ring NOUN eurjchem-119 242 14     SPACE eurjchem-119 242 15 allows allow VERB eurjchem-119 242 16     SPACE eurjchem-119 242 17 for for ADP eurjchem-119 242 18     SPACE eurjchem-119 242 19 partial partial ADJ eurjchem-119 242 20     SPACE eurjchem-119 242 21 transfer transfer NOUN eurjchem-119 242 22     SPACE eurjchem-119 242 23 of of ADP eurjchem-119 242 24     SPACE eurjchem-119 242 25 the the DET eurjchem-119 242 26     SPACE eurjchem-119 242 27 electron electron NOUN eurjchem-119 242 28     SPACE eurjchem-119 242 29 density density NOUN eurjchem-119 242 30     SPACE eurjchem-119 242 31 from from ADP eurjchem-119 242 32     SPACE eurjchem-119 242 33 the the DET eurjchem-119 242 34     SPACE eurjchem-119 242 35 donor donor NOUN eurjchem-119 242 36     SPACE eurjchem-119 242 37 to to ADP eurjchem-119 242 38     SPACE eurjchem-119 242 39 the the DET eurjchem-119 242 40     SPACE eurjchem-119 242 41 acceptor acceptor NOUN eurjchem-119 242 42     SPACE eurjchem-119 242 43 groups group NOUN eurjchem-119 242 44     SPACE eurjchem-119 242 45 in in ADP eurjchem-119 242 46     SPACE eurjchem-119 242 47 both both DET eurjchem-119 242 48     SPACE eurjchem-119 242 49 the the DET eurjchem-119 242 50     SPACE eurjchem-119 242 51 ground ground NOUN eurjchem-119 242 52     SPACE eurjchem-119 242 53 and and CCONJ eurjchem-119 242 54     SPACE eurjchem-119 242 55 excited excited ADJ eurjchem-119 242 56     SPACE eurjchem-119 242 57 states state NOUN eurjchem-119 242 58 . . PUNCT eurjchem-119 242 59     SPACE eurjchem-119 243 1 this this DET eurjchem-119 243 2     SPACE eurjchem-119 243 3 electron electron NOUN eurjchem-119 243 4     SPACE eurjchem-119 243 5 mobility mobility NOUN eurjchem-119 243 6     SPACE eurjchem-119 243 7 results result NOUN eurjchem-119 243 8     SPACE eurjchem-119 243 9 in in ADP eurjchem-119 243 10     SPACE eurjchem-119 243 11 a a DET eurjchem-119 243 12     SPACE eurjchem-119 243 13 number number NOUN eurjchem-119 243 14     SPACE eurjchem-119 243 15 of of ADP eurjchem-119 243 16     SPACE eurjchem-119 243 17 properties property NOUN eurjchem-119 243 18     SPACE eurjchem-119 243 19 important important ADJ eurjchem-119 243 20     SPACE eurjchem-119 243 21 for for ADP eurjchem-119 243 22     SPACE eurjchem-119 243 23 organic organic ADJ eurjchem-119 243 24     SPACE eurjchem-119 243 25 electronics electronic NOUN eurjchem-119 243 26     SPACE eurjchem-119 243 27 [ [ X eurjchem-119 243 28 78 78 NUM eurjchem-119 243 29 ] ] PUNCT eurjchem-119 243 30     SPACE eurjchem-119 243 31 and and CCONJ eurjchem-119 243 32     SPACE eurjchem-119 243 33 photonics photonic NOUN eurjchem-119 243 34     SPACE eurjchem-119 244 1 [ [ X eurjchem-119 244 2 79 79 NUM eurjchem-119 244 3 ] ] SYM eurjchem-119 244 4     SPACE eurjchem-119 244 5 applications application NOUN eurjchem-119 244 6 . . PUNCT eurjchem-119 244 7     SPACE eurjchem-119 244 8 photoinduced photoinduce VERB eurjchem-119 244 9     SPACE eurjchem-119 244 10 change change NOUN eurjchem-119 244 11     SPACE eurjchem-119 244 12 in in ADP eurjchem-119 244 13     SPACE eurjchem-119 244 14 the the DET eurjchem-119 244 15     SPACE eurjchem-119 244 16 permanent permanent ADJ eurjchem-119 244 17     SPACE eurjchem-119 244 18 electric electric ADJ eurjchem-119 244 19     SPACE eurjchem-119 244 20 dipole dipole NOUN eurjchem-119 244 21     SPACE eurjchem-119 244 22 moment moment NOUN eurjchem-119 244 23     SPACE eurjchem-119 244 24 reflects reflect VERB eurjchem-119 244 25     SPACE eurjchem-119 244 26 the the DET eurjchem-119 244 27     SPACE eurjchem-119 244 28 degree degree NOUN eurjchem-119 244 29     SPACE eurjchem-119 244 30 of of ADP eurjchem-119 244 31     SPACE eurjchem-119 244 32 charge charge NOUN eurjchem-119 244 33     SPACE eurjchem-119 244 34 transfer transfer NOUN eurjchem-119 244 35     SPACE eurjchem-119 244 36 resulting result VERB eurjchem-119 244 37     SPACE eurjchem-119 244 38 from from ADP eurjchem-119 244 39     SPACE eurjchem-119 244 40 electronic electronic ADJ eurjchem-119 244 41     SPACE eurjchem-119 244 42 excitation excitation NOUN eurjchem-119 244 43     SPACE eurjchem-119 245 1 [ [ X eurjchem-119 245 2 106 106 NUM eurjchem-119 245 3 ] ] PUNCT eurjchem-119 245 4 , , PUNCT eurjchem-119 245 5     SPACE eurjchem-119 245 6 and and CCONJ eurjchem-119 245 7     SPACE eurjchem-119 245 8 is be AUX eurjchem-119 245 9     SPACE eurjchem-119 245 10 necessary necessary ADJ eurjchem-119 245 11     SPACE eurjchem-119 245 12 for for ADP eurjchem-119 245 13     SPACE eurjchem-119 245 14 understanding understanding NOUN eurjchem-119 245 15     SPACE eurjchem-119 245 16 of of ADP eurjchem-119 245 17     SPACE eurjchem-119 245 18 many many ADJ eurjchem-119 245 19     SPACE eurjchem-119 245 20 practically practically ADV eurjchem-119 245 21     SPACE eurjchem-119 245 22 important important ADJ eurjchem-119 245 23     SPACE eurjchem-119 245 24 systems system NOUN eurjchem-119 245 25 , , PUNCT eurjchem-119 245 26     SPACE eurjchem-119 245 27 from from ADP eurjchem-119 245 28     SPACE eurjchem-119 245 29 isolated isolate VERB eurjchem-119 245 30     SPACE eurjchem-119 245 31 molecules molecule NOUN eurjchem-119 245 32     SPACE eurjchem-119 245 33 in in ADP eurjchem-119 245 34     SPACE eurjchem-119 245 35 the the DET eurjchem-119 245 36     SPACE eurjchem-119 245 37 gas gas NOUN eurjchem-119 245 38     SPACE eurjchem-119 245 39 phase phase NOUN eurjchem-119 245 40     SPACE eurjchem-119 245 41 and and CCONJ eurjchem-119 245 42     SPACE eurjchem-119 245 43 in in ADP eurjchem-119 245 44     SPACE eurjchem-119 245 45 solution solution NOUN eurjchem-119 245 46 , , PUNCT eurjchem-119 245 47     SPACE eurjchem-119 245 48 to to ADP eurjchem-119 245 49     SPACE eurjchem-119 245 50 the the DET eurjchem-119 245 51     SPACE eurjchem-119 245 52 band band NOUN eurjchem-119 245 53     SPACE eurjchem-119 245 54 structures structure NOUN eurjchem-119 245 55     SPACE eurjchem-119 245 56 of of ADP eurjchem-119 245 57     SPACE eurjchem-119 245 58 organic organic ADJ eurjchem-119 245 59     SPACE eurjchem-119 245 60 semiconductors semiconductor NOUN eurjchem-119 245 61     SPACE eurjchem-119 245 62 and and CCONJ eurjchem-119 245 63     SPACE eurjchem-119 245 64 crystalline crystalline NOUN eurjchem-119 245 65     SPACE eurjchem-119 245 66 materials material NOUN eurjchem-119 245 67 , , PUNCT eurjchem-119 245 68     SPACE eurjchem-119 245 69 to to PART eurjchem-119 245 70     SPACE eurjchem-119 245 71 complex complex ADJ eurjchem-119 245 72     SPACE eurjchem-119 245 73 biological biological ADJ eurjchem-119 245 74     SPACE eurjchem-119 245 75 systems system NOUN eurjchem-119 245 76     SPACE eurjchem-119 246 1 [ [ X eurjchem-119 246 2 107 107 NUM eurjchem-119 246 3 ] ] PUNCT eurjchem-119 246 4 . . PUNCT eurjchem-119 246 5     SPACE eurjchem-119 246 6 knowledge knowledge NOUN eurjchem-119 246 7     SPACE eurjchem-119 246 8 of of ADP eurjchem-119 246 9     SPACE eurjchem-119 246 10 the the DET eurjchem-119 246 11     SPACE eurjchem-119 246 12 excited excited ADJ eurjchem-119 246 13     SPACE eurjchem-119 246 14 state state NOUN eurjchem-119 246 15     SPACE eurjchem-119 246 16 dipole dipole NOUN eurjchem-119 246 17     SPACE eurjchem-119 246 18 moments moment NOUN eurjchem-119 246 19     SPACE eurjchem-119 246 20 of of ADP eurjchem-119 246 21     SPACE eurjchem-119 246 22 pna pna NOUN eurjchem-119 246 23     SPACE eurjchem-119 246 24 homologs homolog NOUN eurjchem-119 246 25     SPACE eurjchem-119 246 26 is be AUX eurjchem-119 246 27     SPACE eurjchem-119 246 28 also also ADV eurjchem-119 246 29         SPACE eurjchem-119 246 30 important important ADJ eurjchem-119 246 31     SPACE eurjchem-119 246 32 for for ADP eurjchem-119 246 33     SPACE eurjchem-119 246 34 wide wide ADJ eurjchem-119 246 35     SPACE eurjchem-119 246 36 variety variety NOUN eurjchem-119 246 37     SPACE eurjchem-119 246 38 of of ADP eurjchem-119 246 39     SPACE eurjchem-119 246 40 light light NOUN eurjchem-119 246 41     SPACE eurjchem-119 246 42 induced induced ADJ eurjchem-119 246 43     SPACE eurjchem-119 246 44 charge charge NOUN eurjchem-119 246 45     SPACE eurjchem-119 246 46 transfer transfer NOUN eurjchem-119 246 47     SPACE eurjchem-119 246 48 reactions reaction NOUN eurjchem-119 246 49     SPACE eurjchem-119 247 1 [ [ X eurjchem-119 247 2 108 108 NUM eurjchem-119 247 3 ] ] PUNCT eurjchem-119 247 4 . . PUNCT eurjchem-119 247 5     SPACE eurjchem-119 247 6 accurate accurate ADJ eurjchem-119 247 7     SPACE eurjchem-119 247 8 numerical numerical ADJ eurjchem-119 247 9     SPACE eurjchem-119 247 10 values value NOUN eurjchem-119 247 11     SPACE eurjchem-119 247 12 of of ADP eurjchem-119 247 13     SPACE eurjchem-119 247 14 permanent permanent ADJ eurjchem-119 247 15     SPACE eurjchem-119 247 16 dipole dipole NOUN eurjchem-119 247 17     SPACE eurjchem-119 247 18 moments moment NOUN eurjchem-119 247 19     SPACE eurjchem-119 247 20 ( ( PUNCT eurjchem-119 247 21 as as ADV eurjchem-119 247 22     SPACE eurjchem-119 247 23 well well ADV eurjchem-119 247 24     SPACE eurjchem-119 247 25 as as ADP eurjchem-119 247 26     SPACE eurjchem-119 247 27 transition transition NOUN eurjchem-119 247 28     SPACE eurjchem-119 247 29 dipole dipole NOUN eurjchem-119 247 30     SPACE eurjchem-119 247 31 moments moment NOUN eurjchem-119 247 32 ) ) PUNCT eurjchem-119 247 33     SPACE eurjchem-119 247 34 are be AUX eurjchem-119 247 35     SPACE eurjchem-119 247 36 also also ADV eurjchem-119 247 37     SPACE eurjchem-119 247 38 useful useful ADJ eurjchem-119 247 39 , , PUNCT eurjchem-119 247 40     SPACE eurjchem-119 247 41 along along ADP eurjchem-119 247 42     SPACE eurjchem-119 247 43 with with ADP eurjchem-119 247 44     SPACE eurjchem-119 247 45 transition transition NOUN eurjchem-119 247 46     SPACE eurjchem-119 247 47 dipole dipole NOUN eurjchem-119 247 48     SPACE eurjchem-119 247 49 moments moment NOUN eurjchem-119 247 50 , , PUNCT eurjchem-119 247 51     SPACE eurjchem-119 247 52 for for ADP eurjchem-119 247 53     SPACE eurjchem-119 247 54 prediction prediction NOUN eurjchem-119 247 55     SPACE eurjchem-119 247 56 of of ADP eurjchem-119 247 57     SPACE eurjchem-119 247 58 nonlinear nonlinear ADJ eurjchem-119 247 59     SPACE eurjchem-119 247 60 optical optical ADJ eurjchem-119 247 61     SPACE eurjchem-119 247 62 properties property NOUN eurjchem-119 247 63     SPACE eurjchem-119 247 64 with with ADP eurjchem-119 247 65     SPACE eurjchem-119 247 66 the the DET eurjchem-119 247 67     SPACE eurjchem-119 247 68 sos sos NOUN eurjchem-119 247 69     SPACE eurjchem-119 247 70 formalism formalism NOUN eurjchem-119 247 71     SPACE eurjchem-119 247 72 [ [ X eurjchem-119 247 73 85 85 NUM eurjchem-119 247 74 ] ] PUNCT eurjchem-119 247 75 . . PUNCT eurjchem-119 247 76     SPACE eurjchem-119 248 1 the the DET eurjchem-119 248 2     SPACE eurjchem-119 248 3 reliable reliable ADJ eurjchem-119 248 4     SPACE eurjchem-119 248 5 estimation estimation NOUN eurjchem-119 248 6     SPACE eurjchem-119 248 7 of of ADP eurjchem-119 248 8     SPACE eurjchem-119 248 9 nonlinear nonlinear ADJ eurjchem-119 248 10     SPACE eurjchem-119 248 11 optical optical ADJ eurjchem-119 248 12     SPACE eurjchem-119 248 13 properties property NOUN eurjchem-119 248 14     SPACE eurjchem-119 248 15 typically typically ADV eurjchem-119 248 16     SPACE eurjchem-119 248 17 requires require VERB eurjchem-119 248 18     SPACE eurjchem-119 248 19 higher high ADJ eurjchem-119 248 20     SPACE eurjchem-119 248 21 theory theory NOUN eurjchem-119 248 22     SPACE eurjchem-119 248 23 levels level NOUN eurjchem-119 248 24     SPACE eurjchem-119 248 25 that that PRON eurjchem-119 248 26     SPACE eurjchem-119 248 27 include include VERB eurjchem-119 248 28     SPACE eurjchem-119 248 29 electron electron NOUN eurjchem-119 248 30     SPACE eurjchem-119 248 31 correlation correlation NOUN eurjchem-119 248 32 . . PUNCT eurjchem-119 248 33     SPACE eurjchem-119 249 1 prediction prediction NOUN eurjchem-119 249 2     SPACE eurjchem-119 249 3 the the DET eurjchem-119 249 4     SPACE eurjchem-119 249 5 dipole dipole NOUN eurjchem-119 249 6     SPACE eurjchem-119 249 7 moments moment NOUN eurjchem-119 249 8     SPACE eurjchem-119 249 9 of of ADP eurjchem-119 249 10     SPACE eurjchem-119 249 11 the the DET eurjchem-119 249 12     SPACE eurjchem-119 249 13 excited excited ADJ eurjchem-119 249 14     SPACE eurjchem-119 249 15 states state NOUN eurjchem-119 249 16     SPACE eurjchem-119 249 17 was be AUX eurjchem-119 249 18     SPACE eurjchem-119 249 19 a a DET eurjchem-119 249 20     SPACE eurjchem-119 249 21 challenge challenge NOUN eurjchem-119 249 22     SPACE eurjchem-119 249 23 for for ADP eurjchem-119 249 24     SPACE eurjchem-119 249 25 td‐dft td‐dft NOUN eurjchem-119 249 26     SPACE eurjchem-119 249 27 [ [ X eurjchem-119 249 28 47 47 NUM eurjchem-119 249 29 ] ] PUNCT eurjchem-119 249 30 . . PUNCT eurjchem-119 249 31     SPACE eurjchem-119 250 1 however however ADV eurjchem-119 250 2 , , PUNCT eurjchem-119 250 3     SPACE eurjchem-119 250 4 in in ADP eurjchem-119 250 5     SPACE eurjchem-119 250 6 the the DET eurjchem-119 250 7     SPACE eurjchem-119 250 8 previous previous ADJ eurjchem-119 250 9     SPACE eurjchem-119 250 10 section section NOUN eurjchem-119 250 11 , , PUNCT eurjchem-119 250 12     SPACE eurjchem-119 250 13 we we PRON eurjchem-119 250 14     SPACE eurjchem-119 250 15 have have AUX eurjchem-119 250 16     SPACE eurjchem-119 250 17 shown show VERB eurjchem-119 250 18     SPACE eurjchem-119 250 19 that that DET eurjchem-119 250 20     SPACE eurjchem-119 250 21 atda atda NOUN eurjchem-119 250 22     SPACE eurjchem-119 250 23 to to ADP eurjchem-119 250 24     SPACE eurjchem-119 250 25 the the DET eurjchem-119 250 26     SPACE eurjchem-119 250 27 second‐order second‐order ADJ eurjchem-119 250 28     SPACE eurjchem-119 250 29 ceo ceo NOUN eurjchem-119 250 30     SPACE eurjchem-119 250 31 formalism formalism NOUN eurjchem-119 250 32 , , PUNCT eurjchem-119 250 33     SPACE eurjchem-119 250 34 applied apply VERB eurjchem-119 250 35     SPACE eurjchem-119 250 36 to to ADP eurjchem-119 250 37     SPACE eurjchem-119 250 38 the the DET eurjchem-119 250 39     SPACE eurjchem-119 250 40 td‐dft td‐dft NOUN eurjchem-119 250 41     SPACE eurjchem-119 250 42 can can AUX eurjchem-119 250 43     SPACE eurjchem-119 250 44 be be AUX eurjchem-119 250 45     SPACE eurjchem-119 250 46 used use VERB eurjchem-119 250 47     SPACE eurjchem-119 250 48 for for ADP eurjchem-119 250 49     SPACE eurjchem-119 250 50 an an DET eurjchem-119 250 51     SPACE eurjchem-119 250 52 accurate accurate ADJ eurjchem-119 250 53 , , PUNCT eurjchem-119 250 54     SPACE eurjchem-119 250 55 yet yet ADV eurjchem-119 250 56     SPACE eurjchem-119 250 57 computationally computationally ADV eurjchem-119 250 58     SPACE eurjchem-119 250 59 inexpensive inexpensive ADJ eurjchem-119 250 60     SPACE eurjchem-119 250 61 prediction prediction NOUN eurjchem-119 250 62     SPACE eurjchem-119 250 63 of of ADP eurjchem-119 250 64     SPACE eurjchem-119 250 65 the the DET eurjchem-119 250 66     SPACE eurjchem-119 250 67 transition transition NOUN eurjchem-119 250 68     SPACE eurjchem-119 250 69 dipoles dipole NOUN eurjchem-119 250 70 . . PUNCT eurjchem-119 250 71     SPACE eurjchem-119 251 1 the the DET eurjchem-119 251 2     SPACE eurjchem-119 251 3 focus focus NOUN eurjchem-119 251 4     SPACE eurjchem-119 251 5 of of ADP eurjchem-119 251 6     SPACE eurjchem-119 251 7 this this DET eurjchem-119 251 8     SPACE eurjchem-119 251 9 section section NOUN eurjchem-119 251 10     SPACE eurjchem-119 251 11 is be AUX eurjchem-119 251 12     SPACE eurjchem-119 251 13 to to PART eurjchem-119 251 14     SPACE eurjchem-119 251 15 analyze analyze VERB eurjchem-119 251 16     SPACE eurjchem-119 251 17 a a DET eurjchem-119 251 18     SPACE eurjchem-119 251 19 performance performance NOUN eurjchem-119 251 20     SPACE eurjchem-119 251 21 of of ADP eurjchem-119 251 22     SPACE eurjchem-119 251 23 the the DET eurjchem-119 251 24     SPACE eurjchem-119 251 25 atda atda NOUN eurjchem-119 251 26     SPACE eurjchem-119 251 27 method method NOUN eurjchem-119 251 28     SPACE eurjchem-119 251 29 in in ADP eurjchem-119 251 30     SPACE eurjchem-119 251 31 prediction prediction NOUN eurjchem-119 251 32     SPACE eurjchem-119 251 33 of of ADP eurjchem-119 251 34     SPACE eurjchem-119 251 35 permanent permanent ADJ eurjchem-119 251 36     SPACE eurjchem-119 251 37 dipole dipole NOUN eurjchem-119 251 38     SPACE eurjchem-119 251 39 moments moment NOUN eurjchem-119 251 40     SPACE eurjchem-119 251 41 of of ADP eurjchem-119 251 42     SPACE eurjchem-119 251 43 excited excited ADJ eurjchem-119 251 44     SPACE eurjchem-119 251 45 states state NOUN eurjchem-119 251 46     SPACE eurjchem-119 251 47 based base VERB eurjchem-119 251 48     SPACE eurjchem-119 251 49 on on ADP eurjchem-119 251 50     SPACE eurjchem-119 251 51 comparison comparison NOUN eurjchem-119 251 52     SPACE eurjchem-119 251 53 with with ADP eurjchem-119 251 54     SPACE eurjchem-119 251 55 the the DET eurjchem-119 251 56     SPACE eurjchem-119 251 57 results result NOUN eurjchem-119 251 58     SPACE eurjchem-119 251 59 obtained obtain VERB eurjchem-119 251 60     SPACE eurjchem-119 251 61 at at ADP eurjchem-119 251 62     SPACE eurjchem-119 251 63 a a DET eurjchem-119 251 64     SPACE eurjchem-119 251 65 high‐level high‐level NOUN eurjchem-119 251 66     SPACE eurjchem-119 251 67 wavefunction wavefunction NOUN eurjchem-119 251 68     SPACE eurjchem-119 251 69 theory theory NOUN eurjchem-119 251 70 . . PUNCT eurjchem-119 251 71     SPACE eurjchem-119 252 1 as as ADP eurjchem-119 252 2     SPACE eurjchem-119 252 3 a a DET eurjchem-119 252 4     SPACE eurjchem-119 252 5 test test NOUN eurjchem-119 252 6     SPACE eurjchem-119 252 7 case case NOUN eurjchem-119 252 8 , , PUNCT eurjchem-119 252 9     SPACE eurjchem-119 252 10 we we PRON eurjchem-119 252 11     SPACE eurjchem-119 252 12 analyze analyze VERB eurjchem-119 252 13     SPACE eurjchem-119 252 14 electronic electronic ADJ eurjchem-119 252 15     SPACE eurjchem-119 252 16 structure structure NOUN eurjchem-119 252 17     SPACE eurjchem-119 252 18 of of ADP eurjchem-119 252 19     SPACE eurjchem-119 252 20 the the DET eurjchem-119 252 21     SPACE eurjchem-119 252 22 five five NUM eurjchem-119 252 23     SPACE eurjchem-119 252 24 lowest low ADJ eurjchem-119 252 25     SPACE eurjchem-119 252 26 excited excited ADJ eurjchem-119 252 27     SPACE eurjchem-119 252 28 states state NOUN eurjchem-119 252 29     SPACE eurjchem-119 252 30 in in ADP eurjchem-119 252 31     SPACE eurjchem-119 252 32 each each PRON eurjchem-119 252 33     SPACE eurjchem-119 252 34 of of ADP eurjchem-119 252 35     SPACE eurjchem-119 252 36 four four NUM eurjchem-119 252 37     SPACE eurjchem-119 252 38 irreducible irreducible ADJ eurjchem-119 252 39     SPACE eurjchem-119 252 40 representation representation NOUN eurjchem-119 252 41     SPACE eurjchem-119 252 42 of of ADP eurjchem-119 252 43     SPACE eurjchem-119 252 44 the the DET eurjchem-119 252 45     SPACE eurjchem-119 252 46 c2h c2h PROPN eurjchem-119 252 47     SPACE eurjchem-119 252 48 symmetry symmetry NOUN eurjchem-119 252 49     SPACE eurjchem-119 252 50 group group NOUN eurjchem-119 252 51     SPACE eurjchem-119 252 52 of of ADP eurjchem-119 252 53     SPACE eurjchem-119 252 54 para‐nitroaniline para‐nitroaniline NOUN eurjchem-119 252 55 . . PUNCT eurjchem-119 252 56     SPACE eurjchem-119 253 1 we we PRON eurjchem-119 253 2     SPACE eurjchem-119 253 3 optimized optimize VERB eurjchem-119 253 4     SPACE eurjchem-119 253 5 the the DET eurjchem-119 253 6     SPACE eurjchem-119 253 7 geometry geometry NOUN eurjchem-119 253 8     SPACE eurjchem-119 253 9 of of ADP eurjchem-119 253 10     SPACE eurjchem-119 253 11 para‐nitroaniline para‐nitroaniline NOUN eurjchem-119 253 12     SPACE eurjchem-119 253 13 in in ADP eurjchem-119 253 14     SPACE eurjchem-119 253 15 assumption assumption NOUN eurjchem-119 253 16     SPACE eurjchem-119 253 17 of of ADP eurjchem-119 253 18     SPACE eurjchem-119 253 19 c2v c2v NOUN eurjchem-119 253 20     SPACE eurjchem-119 253 21 symmetry symmetry NOUN eurjchem-119 253 22 , , PUNCT eurjchem-119 253 23     SPACE eurjchem-119 253 24 at at ADP eurjchem-119 253 25     SPACE eurjchem-119 253 26 the the DET eurjchem-119 253 27     SPACE eurjchem-119 253 28 ccsd ccsd PROPN eurjchem-119 253 29 / / SYM eurjchem-119 253 30 dzp dzp PROPN eurjchem-119 253 31     SPACE eurjchem-119 253 32 level level NOUN eurjchem-119 253 33     SPACE eurjchem-119 253 34 of of ADP eurjchem-119 253 35     SPACE eurjchem-119 253 36 theory theory NOUN eurjchem-119 253 37 . . PUNCT eurjchem-119 253 38     SPACE eurjchem-119 253 39 the the DET eurjchem-119 253 40     SPACE eurjchem-119 253 41 b3lyp b3lyp NOUN eurjchem-119 253 42     SPACE eurjchem-119 253 43 exchange‐correlation exchange‐correlation NOUN eurjchem-119 253 44     SPACE eurjchem-119 253 45 functional functional NOUN eurjchem-119 253 46     SPACE eurjchem-119 253 47 was be AUX eurjchem-119 253 48     SPACE eurjchem-119 253 49 used use VERB eurjchem-119 253 50     SPACE eurjchem-119 253 51 in in ADP eurjchem-119 253 52     SPACE eurjchem-119 253 53 all all DET eurjchem-119 253 54     SPACE eurjchem-119 253 55 dft dft NOUN eurjchem-119 253 56     SPACE eurjchem-119 253 57 calculations calculation NOUN eurjchem-119 253 58 . . PUNCT eurjchem-119 253 59     SPACE eurjchem-119 254 1 the the DET eurjchem-119 254 2     SPACE eurjchem-119 254 3 basis basis NOUN eurjchem-119 254 4     SPACE eurjchem-119 254 5 set set NOUN eurjchem-119 254 6     SPACE eurjchem-119 254 7 dzp dzp NOUN eurjchem-119 254 8 , , PUNCT eurjchem-119 254 9     SPACE eurjchem-119 254 10 due due ADJ eurjchem-119 254 11     SPACE eurjchem-119 254 12 to to ADP eurjchem-119 254 13     SPACE eurjchem-119 254 14 nakayama nakayama NOUN eurjchem-119 254 15     SPACE eurjchem-119 254 16 et et NOUN eurjchem-119 254 17     SPACE eurjchem-119 254 18 al al PROPN eurjchem-119 254 19 . . PROPN eurjchem-119 254 20     SPACE eurjchem-119 255 1 [ [ X eurjchem-119 255 2 109 109 NUM eurjchem-119 255 3 ] ] PUNCT eurjchem-119 255 4     SPACE eurjchem-119 255 5 was be AUX eurjchem-119 255 6     SPACE eurjchem-119 255 7 obtained obtain VERB eurjchem-119 255 8     SPACE eurjchem-119 255 9 by by ADP eurjchem-119 255 10     SPACE eurjchem-119 255 11 deleting delete VERB eurjchem-119 255 12     SPACE eurjchem-119 255 13 p‐functions p‐function NOUN eurjchem-119 255 14     SPACE eurjchem-119 255 15 on on ADP eurjchem-119 255 16     SPACE eurjchem-119 255 17 hydrogen hydrogen NOUN eurjchem-119 255 18     SPACE eurjchem-119 255 19 from from ADP eurjchem-119 255 20     SPACE eurjchem-119 255 21 the the DET eurjchem-119 255 22     SPACE eurjchem-119 255 23 correlation‐consistent correlation‐consistent NOUN eurjchem-119 255 24     SPACE eurjchem-119 255 25 cc‐pvdz cc‐pvdz ADJ eurjchem-119 255 26     SPACE eurjchem-119 255 27 basis basis NOUN eurjchem-119 255 28     SPACE eurjchem-119 255 29 set set NOUN eurjchem-119 255 30     SPACE eurjchem-119 256 1 [ [ X eurjchem-119 256 2 110 110 NUM eurjchem-119 256 3 ] ] SYM eurjchem-119 256 4     SPACE eurjchem-119 256 5 and and CCONJ eurjchem-119 256 6     SPACE eurjchem-119 256 7 used use VERB eurjchem-119 256 8     SPACE eurjchem-119 256 9 for for ADP eurjchem-119 256 10     SPACE eurjchem-119 256 11 all all DET eurjchem-119 256 12     SPACE eurjchem-119 256 13 the the DET eurjchem-119 256 14     SPACE eurjchem-119 256 15 calculations calculation NOUN eurjchem-119 256 16     SPACE eurjchem-119 256 17 in in ADP eurjchem-119 256 18     SPACE eurjchem-119 256 19 this this DET eurjchem-119 256 20     SPACE eurjchem-119 256 21 section section NOUN eurjchem-119 256 22 . . PUNCT eurjchem-119 256 23     SPACE eurjchem-119 257 1 the the DET eurjchem-119 257 2     SPACE eurjchem-119 257 3 properties property NOUN eurjchem-119 257 4     SPACE eurjchem-119 257 5 of of ADP eurjchem-119 257 6     SPACE eurjchem-119 257 7 the the DET eurjchem-119 257 8     SPACE eurjchem-119 257 9 excited excited ADJ eurjchem-119 257 10     SPACE eurjchem-119 257 11 states state NOUN eurjchem-119 257 12     SPACE eurjchem-119 257 13 in in ADP eurjchem-119 257 14     SPACE eurjchem-119 257 15 the the DET eurjchem-119 257 16     SPACE eurjchem-119 257 17 eom‐ccsd eom‐ccsd NOUN eurjchem-119 257 18     SPACE eurjchem-119 257 19 method method NOUN eurjchem-119 257 20     SPACE eurjchem-119 257 21 were be AUX eurjchem-119 257 22     SPACE eurjchem-119 257 23 obtained obtain VERB eurjchem-119 257 24     SPACE eurjchem-119 257 25 with with ADP eurjchem-119 257 26     SPACE eurjchem-119 257 27 the the DET eurjchem-119 257 28     SPACE eurjchem-119 257 29 aces2 aces2 PROPN eurjchem-119 257 30     SPACE eurjchem-119 257 31 program program NOUN eurjchem-119 257 32     SPACE eurjchem-119 258 1 [ [ X eurjchem-119 258 2 111 111 NUM eurjchem-119 258 3 ] ] PUNCT eurjchem-119 258 4 . . PUNCT eurjchem-119 258 5     SPACE eurjchem-119 258 6 the the DET eurjchem-119 258 7     SPACE eurjchem-119 258 8 permanent permanent ADJ eurjchem-119 258 9     SPACE eurjchem-119 258 10 dipole dipole NOUN eurjchem-119 258 11     SPACE eurjchem-119 258 12 moments moment NOUN eurjchem-119 258 13     SPACE eurjchem-119 258 14 at at ADP eurjchem-119 258 15     SPACE eurjchem-119 258 16 the the DET eurjchem-119 258 17     SPACE eurjchem-119 258 18 qr‐dft qr‐dft PROPN eurjchem-119 258 19     SPACE eurjchem-119 258 20 level level NOUN eurjchem-119 258 21     SPACE eurjchem-119 258 22 were be AUX eurjchem-119 258 23     SPACE eurjchem-119 258 24 obtained obtain VERB eurjchem-119 258 25     SPACE eurjchem-119 258 26 with with ADP eurjchem-119 258 27     SPACE eurjchem-119 258 28 the the DET eurjchem-119 258 29     SPACE eurjchem-119 258 30 dalton dalton PROPN eurjchem-119 258 31     SPACE eurjchem-119 259 1 2.0 2.0 NUM eurjchem-119 259 2     SPACE eurjchem-119 259 3 [ [ X eurjchem-119 259 4 72 72 NUM eurjchem-119 259 5 ] ] PUNCT eurjchem-119 259 6 . . PUNCT eurjchem-119 259 7     SPACE eurjchem-119 259 8 the the DET eurjchem-119 259 9     SPACE eurjchem-119 259 10 gaussian gaussian NOUN eurjchem-119 259 11     SPACE eurjchem-119 259 12 2003 2003 NUM eurjchem-119 259 13     SPACE eurjchem-119 259 14 suite suite NOUN eurjchem-119 259 15     SPACE eurjchem-119 259 16 of of ADP eurjchem-119 259 17     SPACE eurjchem-119 259 18 programs program NOUN eurjchem-119 259 19     SPACE eurjchem-119 259 20 ( ( PUNCT eurjchem-119 259 21 revision revision NOUN eurjchem-119 259 22     SPACE eurjchem-119 259 23 e.1 e.1 PROPN eurjchem-119 259 24 ) ) PUNCT eurjchem-119 259 25     SPACE eurjchem-119 260 1 [ [ X eurjchem-119 260 2 112 112 NUM eurjchem-119 260 3 ] ] PUNCT eurjchem-119 260 4     SPACE eurjchem-119 260 5 was be AUX eurjchem-119 260 6     SPACE eurjchem-119 260 7 used use VERB eurjchem-119 260 8     SPACE eurjchem-119 260 9 to to PART eurjchem-119 260 10     SPACE eurjchem-119 260 11 perform perform VERB eurjchem-119 260 12     SPACE eurjchem-119 260 13 td‐dft td‐dft NOUN eurjchem-119 260 14     SPACE eurjchem-119 260 15 calculations calculation NOUN eurjchem-119 260 16     SPACE eurjchem-119 260 17 in in ADP eurjchem-119 260 18     SPACE eurjchem-119 260 19 two two NUM eurjchem-119 260 20     SPACE eurjchem-119 260 21 different different ADJ eurjchem-119 260 22     SPACE eurjchem-119 260 23 ways way NOUN eurjchem-119 260 24 . . PUNCT eurjchem-119 260 25     SPACE eurjchem-119 261 1 the the DET eurjchem-119 261 2     SPACE eurjchem-119 261 3 numerical numerical ADJ eurjchem-119 261 4     SPACE eurjchem-119 261 5 derivatives derivative NOUN eurjchem-119 261 6 , , PUNCT eurjchem-119 261 7     SPACE eurjchem-119 261 8 according accord VERB eurjchem-119 261 9     SPACE eurjchem-119 261 10 to to ADP eurjchem-119 261 11     SPACE eurjchem-119 261 12 eq eq NOUN eurjchem-119 261 13 . . PROPN eurjchem-119 261 14     SPACE eurjchem-119 261 15 ( ( PUNCT eurjchem-119 261 16 1 1 NUM eurjchem-119 261 17 ) ) PUNCT eurjchem-119 261 18     SPACE eurjchem-119 261 19 were be AUX eurjchem-119 261 20     SPACE eurjchem-119 261 21 calculated calculate VERB eurjchem-119 261 22     SPACE eurjchem-119 261 23 using use VERB eurjchem-119 261 24     SPACE eurjchem-119 261 25 the the DET eurjchem-119 261 26     SPACE eurjchem-119 261 27 keyword keyword NOUN eurjchem-119 261 28     SPACE eurjchem-119 261 29 ‘ ' PUNCT eurjchem-119 261 30 polar polar ADJ eurjchem-119 261 31 ’ ' PUNCT eurjchem-119 261 32 . . PUNCT eurjchem-119 261 33     SPACE eurjchem-119 262 1 the the DET eurjchem-119 262 2     SPACE eurjchem-119 262 3 calculations calculation NOUN eurjchem-119 262 4     SPACE eurjchem-119 262 5 with with ADP eurjchem-119 262 6     SPACE eurjchem-119 262 7 the the DET eurjchem-119 262 8     SPACE eurjchem-119 262 9 unrelaxed unrelaxed ADJ eurjchem-119 262 10     SPACE eurjchem-119 262 11 td‐dft td‐dft NOUN eurjchem-119 262 12     SPACE eurjchem-119 262 13 density density NOUN eurjchem-119 262 14     SPACE eurjchem-119 262 15 were be AUX eurjchem-119 262 16     SPACE eurjchem-119 262 17 also also ADV eurjchem-119 262 18     SPACE eurjchem-119 262 19 carried carry VERB eurjchem-119 262 20     SPACE eurjchem-119 262 21 out out ADP eurjchem-119 262 22     SPACE eurjchem-119 262 23 using use VERB eurjchem-119 262 24     SPACE eurjchem-119 262 25 the the DET eurjchem-119 262 26     SPACE eurjchem-119 262 27 keyword keyword NOUN eurjchem-119 262 28     SPACE eurjchem-119 262 29 ‘ ' PUNCT eurjchem-119 262 30 density density NOUN eurjchem-119 262 31 = = SYM eurjchem-119 262 32 rhoci rhoci NOUN eurjchem-119 262 33 ’ ' PUNCT eurjchem-119 262 34 . . PUNCT eurjchem-119 262 35     SPACE eurjchem-119 263 1 a a DET eurjchem-119 263 2     SPACE eurjchem-119 263 3 locally locally ADV eurjchem-119 263 4     SPACE eurjchem-119 263 5 modified modify VERB eurjchem-119 263 6     SPACE eurjchem-119 263 7 version version NOUN eurjchem-119 263 8     SPACE eurjchem-119 263 9 of of ADP eurjchem-119 263 10     SPACE eurjchem-119 263 11 the the DET eurjchem-119 263 12     SPACE eurjchem-119 263 13 gaussian98 gaussian98 NOUN eurjchem-119 263 14     SPACE eurjchem-119 264 1 [ [ X eurjchem-119 264 2 113 113 NUM eurjchem-119 264 3 ] ] PUNCT eurjchem-119 264 4     SPACE eurjchem-119 264 5 was be AUX eurjchem-119 264 6     SPACE eurjchem-119 264 7 used use VERB eurjchem-119 264 8     SPACE eurjchem-119 264 9 for for ADP eurjchem-119 264 10     SPACE eurjchem-119 264 11 the the DET eurjchem-119 264 12     SPACE eurjchem-119 264 13 calculations calculation NOUN eurjchem-119 264 14     SPACE eurjchem-119 264 15 at at ADP eurjchem-119 264 16     SPACE eurjchem-119 264 17 the the DET eurjchem-119 264 18     SPACE eurjchem-119 264 19 atda‐dft atda‐dft ADJ eurjchem-119 264 20     SPACE eurjchem-119 264 21 level level NOUN eurjchem-119 264 22     SPACE eurjchem-119 264 23 of of ADP eurjchem-119 264 24     SPACE eurjchem-119 264 25 theory theory NOUN eurjchem-119 264 26 . . PUNCT eurjchem-119 264 27     SPACE eurjchem-119 265 1 properties property NOUN eurjchem-119 265 2     SPACE eurjchem-119 265 3 of of ADP eurjchem-119 265 4     SPACE eurjchem-119 265 5 the the DET eurjchem-119 265 6     SPACE eurjchem-119 265 7 five five NUM eurjchem-119 265 8     SPACE eurjchem-119 265 9 lowest low ADJ eurjchem-119 265 10     SPACE eurjchem-119 265 11 singlet singlet NOUN eurjchem-119 265 12     SPACE eurjchem-119 265 13 excited excited ADJ eurjchem-119 265 14     SPACE eurjchem-119 265 15 states state NOUN eurjchem-119 265 16     SPACE eurjchem-119 265 17 for for ADP eurjchem-119 265 18     SPACE eurjchem-119 265 19 each each DET eurjchem-119 265 20     SPACE eurjchem-119 265 21 irreducible irreducible ADJ eurjchem-119 265 22     SPACE eurjchem-119 265 23 representation representation NOUN eurjchem-119 265 24     SPACE eurjchem-119 265 25 within within SCONJ eurjchem-119 265 26     SPACE eurjchem-119 265 27 the the DET eurjchem-119 265 28     SPACE eurjchem-119 265 29 c2v c2v NOUN eurjchem-119 265 30     SPACE eurjchem-119 265 31 symmetry symmetry NOUN eurjchem-119 265 32     SPACE eurjchem-119 265 33 are be AUX eurjchem-119 265 34     SPACE eurjchem-119 265 35 collected collect VERB eurjchem-119 265 36     SPACE eurjchem-119 265 37 in in ADP eurjchem-119 265 38     SPACE eurjchem-119 265 39 table table NOUN eurjchem-119 265 40     SPACE eurjchem-119 265 41 2 2 NUM eurjchem-119 265 42 . . PUNCT eurjchem-119 265 43     SPACE eurjchem-119 265 44 the the DET eurjchem-119 265 45     SPACE eurjchem-119 265 46 properties property NOUN eurjchem-119 265 47     SPACE eurjchem-119 265 48 include include VERB eurjchem-119 265 49     SPACE eurjchem-119 265 50 the the DET eurjchem-119 265 51     SPACE eurjchem-119 265 52 excitation excitation NOUN eurjchem-119 265 53     SPACE eurjchem-119 265 54 energies energy NOUN eurjchem-119 265 55     SPACE eurjchem-119 265 56 ( ( PUNCT eurjchem-119 265 57 e e PROPN eurjchem-119 265 58 ) ) PUNCT eurjchem-119 265 59 , , PUNCT eurjchem-119 265 60     SPACE eurjchem-119 265 61 the the DET eurjchem-119 265 62     SPACE eurjchem-119 265 63 projection projection NOUN eurjchem-119 265 64     SPACE eurjchem-119 265 65 of of ADP eurjchem-119 265 66     SPACE eurjchem-119 265 67 permanent permanent ADJ eurjchem-119 265 68     SPACE eurjchem-119 265 69 dipole dipole NOUN eurjchem-119 265 70     SPACE eurjchem-119 265 71 moments moment NOUN eurjchem-119 265 72 , , PUNCT eurjchem-119 265 73     SPACE eurjchem-119 265 74 masunov masunov NOUN eurjchem-119 265 75     SPACE eurjchem-119 265 76 and and CCONJ eurjchem-119 265 77     SPACE eurjchem-119 265 78 mikhailov mikhailov PROPN eurjchem-119 265 79     SPACE eurjchem-119 265 80 / / SYM eurjchem-119 265 81     SPACE eurjchem-119 265 82 european european ADJ eurjchem-119 265 83     SPACE eurjchem-119 265 84 journal journal NOUN eurjchem-119 265 85     SPACE eurjchem-119 265 86 of of ADP eurjchem-119 265 87     SPACE eurjchem-119 265 88 chemistry chemistry NOUN eurjchem-119 265 89     SPACE eurjchem-119 265 90 1 1 NUM eurjchem-119 265 91     SPACE eurjchem-119 265 92 ( ( PUNCT eurjchem-119 265 93 2 2 NUM eurjchem-119 265 94 ) ) PUNCT eurjchem-119 265 95     SPACE eurjchem-119 265 96 ( ( PUNCT eurjchem-119 265 97 2010 2010 NUM eurjchem-119 265 98 ) ) PUNCT eurjchem-119 265 99     SPACE eurjchem-119 265 100 142­161 142­161 NUM eurjchem-119 265 101     SPACE eurjchem-119 265 102 149 149 NUM eurjchem-119 265 103     SPACE eurjchem-119 265 104 which which PRON eurjchem-119 265 105     SPACE eurjchem-119 265 106 coincides coincide VERB eurjchem-119 265 107     SPACE eurjchem-119 265 108 with with ADP eurjchem-119 265 109     SPACE eurjchem-119 265 110 the the DET eurjchem-119 265 111     SPACE eurjchem-119 265 112 rotation rotation NOUN eurjchem-119 265 113     SPACE eurjchem-119 265 114 axis axis NOUN eurjchem-119 265 115     SPACE eurjchem-119 265 116 in in ADP eurjchem-119 265 117     SPACE eurjchem-119 265 118 the the DET eurjchem-119 265 119     SPACE eurjchem-119 265 120 c2v c2v NOUN eurjchem-119 265 121     SPACE eurjchem-119 265 122 point point NOUN eurjchem-119 265 123     SPACE eurjchem-119 265 124 group group NOUN eurjchem-119 265 125 , , PUNCT eurjchem-119 265 126     SPACE eurjchem-119 265 127 and and CCONJ eurjchem-119 265 128     SPACE eurjchem-119 265 129 leading lead VERB eurjchem-119 265 130     SPACE eurjchem-119 265 131 electronic electronic ADJ eurjchem-119 265 132     SPACE eurjchem-119 265 133 configurations configuration NOUN eurjchem-119 265 134     SPACE eurjchem-119 265 135 of of ADP eurjchem-119 265 136     SPACE eurjchem-119 265 137 the the DET eurjchem-119 265 138     SPACE eurjchem-119 265 139 excited excited ADJ eurjchem-119 265 140     SPACE eurjchem-119 265 141 states state NOUN eurjchem-119 265 142     SPACE eurjchem-119 265 143 obtained obtain VERB eurjchem-119 265 144     SPACE eurjchem-119 265 145 at at ADP eurjchem-119 265 146     SPACE eurjchem-119 265 147 eom‐ccsd eom‐ccsd NOUN eurjchem-119 265 148     SPACE eurjchem-119 265 149 and and CCONJ eurjchem-119 265 150     SPACE eurjchem-119 265 151 td‐dft td‐dft NOUN eurjchem-119 265 152     SPACE eurjchem-119 265 153 theory theory NOUN eurjchem-119 265 154     SPACE eurjchem-119 265 155 levels level NOUN eurjchem-119 265 156 . . PUNCT eurjchem-119 265 157     SPACE eurjchem-119 266 1 the the DET eurjchem-119 266 2     SPACE eurjchem-119 266 3 eom‐ eom‐ PROPN eurjchem-119 266 4 ccsd ccsd PROPN eurjchem-119 266 5     SPACE eurjchem-119 266 6 excitations excitation NOUN eurjchem-119 266 7     SPACE eurjchem-119 266 8 in in ADP eurjchem-119 266 9     SPACE eurjchem-119 266 10 each each DET eurjchem-119 266 11     SPACE eurjchem-119 266 12 symmetry symmetry NOUN eurjchem-119 266 13     SPACE eurjchem-119 266 14 species specie NOUN eurjchem-119 266 15     SPACE eurjchem-119 266 16 are be AUX eurjchem-119 266 17     SPACE eurjchem-119 266 18 sorted sort VERB eurjchem-119 266 19     SPACE eurjchem-119 266 20 by by ADP eurjchem-119 266 21     SPACE eurjchem-119 266 22 energies energy NOUN eurjchem-119 266 23 . . PUNCT eurjchem-119 266 24     SPACE eurjchem-119 266 25 for for ADP eurjchem-119 266 26     SPACE eurjchem-119 266 27 td‐dft td‐dft NOUN eurjchem-119 266 28     SPACE eurjchem-119 266 29 method method NOUN eurjchem-119 266 30     SPACE eurjchem-119 266 31 the the DET eurjchem-119 266 32     SPACE eurjchem-119 266 33 states state NOUN eurjchem-119 266 34     SPACE eurjchem-119 266 35 are be AUX eurjchem-119 266 36     SPACE eurjchem-119 266 37 ordered order VERB eurjchem-119 266 38     SPACE eurjchem-119 266 39 by by ADP eurjchem-119 266 40     SPACE eurjchem-119 266 41 the the DET eurjchem-119 266 42     SPACE eurjchem-119 266 43 close close ADJ eurjchem-119 266 44     SPACE eurjchem-119 266 45 correspondence correspondence NOUN eurjchem-119 266 46     SPACE eurjchem-119 266 47 of of ADP eurjchem-119 266 48     SPACE eurjchem-119 266 49 their their PRON eurjchem-119 266 50     SPACE eurjchem-119 266 51 leading lead VERB eurjchem-119 266 52     SPACE eurjchem-119 266 53 configurations configuration NOUN eurjchem-119 266 54     SPACE eurjchem-119 266 55 to to ADP eurjchem-119 266 56     SPACE eurjchem-119 266 57 the the DET eurjchem-119 266 58     SPACE eurjchem-119 266 59 leading lead VERB eurjchem-119 266 60     SPACE eurjchem-119 266 61 configurations configuration NOUN eurjchem-119 266 62     SPACE eurjchem-119 266 63 of of ADP eurjchem-119 266 64     SPACE eurjchem-119 266 65 the the DET eurjchem-119 266 66     SPACE eurjchem-119 266 67 eom‐ccsd eom‐ccsd NOUN eurjchem-119 266 68     SPACE eurjchem-119 266 69 excited excited ADJ eurjchem-119 266 70     SPACE eurjchem-119 266 71 states state NOUN eurjchem-119 266 72 . . PUNCT eurjchem-119 266 73     SPACE eurjchem-119 266 74 in in ADP eurjchem-119 266 75     SPACE eurjchem-119 266 76 order order NOUN eurjchem-119 266 77     SPACE eurjchem-119 266 78 to to PART eurjchem-119 266 79     SPACE eurjchem-119 266 80 describe describe VERB eurjchem-119 266 81     SPACE eurjchem-119 266 82 configurations configuration NOUN eurjchem-119 266 83 , , PUNCT eurjchem-119 266 84     SPACE eurjchem-119 266 85 we we PRON eurjchem-119 266 86     SPACE eurjchem-119 266 87 use use VERB eurjchem-119 266 88     SPACE eurjchem-119 266 89 the the DET eurjchem-119 266 90     SPACE eurjchem-119 266 91 same same ADJ eurjchem-119 266 92     SPACE eurjchem-119 266 93 shorthand shorthand NOUN eurjchem-119 266 94     SPACE eurjchem-119 266 95 notations notation NOUN eurjchem-119 266 96     SPACE eurjchem-119 266 97 for for ADP eurjchem-119 266 98     SPACE eurjchem-119 266 99 the the DET eurjchem-119 266 100     SPACE eurjchem-119 266 101 occupied occupy VERB eurjchem-119 266 102     SPACE eurjchem-119 266 103 and and CCONJ eurjchem-119 266 104     SPACE eurjchem-119 266 105 vacant vacant ADJ eurjchem-119 266 106     SPACE eurjchem-119 266 107 orbitals orbital NOUN eurjchem-119 266 108     SPACE eurjchem-119 266 109 in in ADP eurjchem-119 266 110     SPACE eurjchem-119 266 111 each each DET eurjchem-119 266 112     SPACE eurjchem-119 266 113 symmetry symmetry NOUN eurjchem-119 266 114     SPACE eurjchem-119 266 115 species specie NOUN eurjchem-119 266 116     SPACE eurjchem-119 266 117 as as ADP eurjchem-119 266 118     SPACE eurjchem-119 266 119 in in ADP eurjchem-119 266 120     SPACE eurjchem-119 266 121 the the DET eurjchem-119 266 122     SPACE eurjchem-119 266 123 previous previous ADJ eurjchem-119 266 124     SPACE eurjchem-119 266 125 section section NOUN eurjchem-119 266 126 . . PUNCT eurjchem-119 266 127     SPACE eurjchem-119 267 1 the the DET eurjchem-119 267 2     SPACE eurjchem-119 267 3 irreducible irreducible ADJ eurjchem-119 267 4     SPACE eurjchem-119 267 5 representations representation NOUN eurjchem-119 267 6     SPACE eurjchem-119 267 7 of of ADP eurjchem-119 267 8     SPACE eurjchem-119 267 9 the the DET eurjchem-119 267 10     SPACE eurjchem-119 267 11 c2v c2v NOUN eurjchem-119 267 12     SPACE eurjchem-119 267 13 symmetry symmetry NOUN eurjchem-119 267 14     SPACE eurjchem-119 267 15 are be AUX eurjchem-119 267 16     SPACE eurjchem-119 267 17 assigned assign VERB eurjchem-119 267 18     SPACE eurjchem-119 267 19 the the DET eurjchem-119 267 20     SPACE eurjchem-119 267 21 following follow VERB eurjchem-119 267 22     SPACE eurjchem-119 267 23 numbers number NOUN eurjchem-119 267 24 : : PUNCT eurjchem-119 267 25     SPACE eurjchem-119 267 26 ( ( PUNCT eurjchem-119 267 27 1 1 NUM eurjchem-119 267 28 ) ) PUNCT eurjchem-119 267 29     SPACE eurjchem-119 267 30 a1 a1 NOUN eurjchem-119 267 31 , , PUNCT eurjchem-119 267 32     SPACE eurjchem-119 267 33 ( ( PUNCT eurjchem-119 267 34 2 2 NUM eurjchem-119 267 35 ) ) PUNCT eurjchem-119 267 36     SPACE eurjchem-119 267 37 b2 b2 NOUN eurjchem-119 267 38 , , PUNCT eurjchem-119 267 39     SPACE eurjchem-119 267 40 ( ( PUNCT eurjchem-119 267 41 3 3 NUM eurjchem-119 267 42 ) ) PUNCT eurjchem-119 267 43     SPACE eurjchem-119 267 44 b1 b1 NOUN eurjchem-119 267 45 , , PUNCT eurjchem-119 267 46     SPACE eurjchem-119 267 47 ( ( PUNCT eurjchem-119 267 48 4 4 NUM eurjchem-119 267 49 ) ) PUNCT eurjchem-119 267 50     SPACE eurjchem-119 267 51 a2 a2 PROPN eurjchem-119 267 52 . . PUNCT eurjchem-119 267 53     SPACE eurjchem-119 268 1 the the DET eurjchem-119 268 2     SPACE eurjchem-119 268 3 number number NOUN eurjchem-119 268 4     SPACE eurjchem-119 268 5 of of ADP eurjchem-119 268 6     SPACE eurjchem-119 268 7 irreducible irreducible ADJ eurjchem-119 268 8     SPACE eurjchem-119 268 9 representation representation NOUN eurjchem-119 268 10     SPACE eurjchem-119 268 11 is be AUX eurjchem-119 268 12     SPACE eurjchem-119 268 13 specified specify VERB eurjchem-119 268 14     SPACE eurjchem-119 268 15 in in ADP eurjchem-119 268 16     SPACE eurjchem-119 268 17 brackets bracket NOUN eurjchem-119 268 18     SPACE eurjchem-119 268 19 after after ADP eurjchem-119 268 20     SPACE eurjchem-119 268 21 the the DET eurjchem-119 268 22     SPACE eurjchem-119 268 23 orbital orbital NOUN eurjchem-119 268 24 . . PUNCT eurjchem-119 268 25     SPACE eurjchem-119 269 1 for for ADP eurjchem-119 269 2     SPACE eurjchem-119 269 3 instance instance NOUN eurjchem-119 269 4 , , PUNCT eurjchem-119 269 5     SPACE eurjchem-119 269 6 homo homo NOUN eurjchem-119 269 7     SPACE eurjchem-119 269 8 in in ADP eurjchem-119 269 9     SPACE eurjchem-119 269 10 the the DET eurjchem-119 269 11     SPACE eurjchem-119 269 12 b1 b1 NOUN eurjchem-119 269 13     SPACE eurjchem-119 269 14 symmetry symmetry NOUN eurjchem-119 269 15     SPACE eurjchem-119 269 16 is be AUX eurjchem-119 269 17     SPACE eurjchem-119 269 18 labeled label VERB eurjchem-119 269 19     SPACE eurjchem-119 269 20 1(3 1(3 NUM eurjchem-119 269 21 ) ) PUNCT eurjchem-119 269 22 , , PUNCT eurjchem-119 269 23     SPACE eurjchem-119 269 24 lumo lumo NOUN eurjchem-119 269 25     SPACE eurjchem-119 269 26 in in ADP eurjchem-119 269 27     SPACE eurjchem-119 269 28 the the DET eurjchem-119 269 29     SPACE eurjchem-119 269 30 b2 b2 NOUN eurjchem-119 269 31     SPACE eurjchem-119 269 32 symmetry symmetry NOUN eurjchem-119 269 33     SPACE eurjchem-119 269 34 is be AUX eurjchem-119 269 35     SPACE eurjchem-119 269 36 labeled label VERB eurjchem-119 269 37     SPACE eurjchem-119 269 38 1’(2 1’(2 NUM eurjchem-119 269 39 ) ) PUNCT eurjchem-119 269 40 , , PUNCT eurjchem-119 269 41     SPACE eurjchem-119 269 42 and and CCONJ eurjchem-119 269 43     SPACE eurjchem-119 269 44 a a DET eurjchem-119 269 45     SPACE eurjchem-119 269 46 configuration configuration NOUN eurjchem-119 269 47     SPACE eurjchem-119 269 48 obtained obtain VERB eurjchem-119 269 49     SPACE eurjchem-119 269 50 from from ADP eurjchem-119 269 51     SPACE eurjchem-119 269 52 the the DET eurjchem-119 269 53     SPACE eurjchem-119 269 54 hf hf NOUN eurjchem-119 269 55     SPACE eurjchem-119 269 56 determinant determinant ADJ eurjchem-119 269 57     SPACE eurjchem-119 269 58 by by ADP eurjchem-119 269 59     SPACE eurjchem-119 269 60 excitation excitation NOUN eurjchem-119 269 61     SPACE eurjchem-119 269 62 of of ADP eurjchem-119 269 63     SPACE eurjchem-119 269 64 an an DET eurjchem-119 269 65     SPACE eurjchem-119 269 66 electron electron NOUN eurjchem-119 269 67     SPACE eurjchem-119 269 68 from from ADP eurjchem-119 269 69     SPACE eurjchem-119 269 70 one one NOUN eurjchem-119 269 71     SPACE eurjchem-119 269 72 into into ADP eurjchem-119 269 73     SPACE eurjchem-119 269 74 the the DET eurjchem-119 269 75     SPACE eurjchem-119 269 76 other other ADJ eurjchem-119 269 77     SPACE eurjchem-119 269 78 is be AUX eurjchem-119 269 79     SPACE eurjchem-119 269 80 denoted denote VERB eurjchem-119 269 81     SPACE eurjchem-119 269 82 ( ( PUNCT eurjchem-119 269 83 1(3)‐1'(2 1(3)‐1'(2 NUM eurjchem-119 269 84 ) ) PUNCT eurjchem-119 269 85 ) ) PUNCT eurjchem-119 269 86 . . PUNCT eurjchem-119 270 1 close close ADJ eurjchem-119 270 2     SPACE eurjchem-119 270 3 examination examination NOUN eurjchem-119 270 4     SPACE eurjchem-119 270 5 of of ADP eurjchem-119 270 6     SPACE eurjchem-119 270 7 the the DET eurjchem-119 270 8     SPACE eurjchem-119 270 9 eom eom NOUN eurjchem-119 270 10     SPACE eurjchem-119 270 11 excited excite VERB eurjchem-119 270 12     SPACE eurjchem-119 270 13 states state NOUN eurjchem-119 270 14     SPACE eurjchem-119 270 15 reveals reveal VERB eurjchem-119 270 16     SPACE eurjchem-119 270 17 that that SCONJ eurjchem-119 270 18     SPACE eurjchem-119 270 19 contribution contribution NOUN eurjchem-119 270 20     SPACE eurjchem-119 270 21 of of ADP eurjchem-119 270 22     SPACE eurjchem-119 270 23 double‐excited double‐excite VERB eurjchem-119 270 24     SPACE eurjchem-119 270 25 determinants determinant NOUN eurjchem-119 270 26     SPACE eurjchem-119 270 27 to to ADP eurjchem-119 270 28     SPACE eurjchem-119 270 29 the the DET eurjchem-119 270 30     SPACE eurjchem-119 270 31 lower‐lying lower‐lye VERB eurjchem-119 270 32     SPACE eurjchem-119 270 33 states state NOUN eurjchem-119 270 34     SPACE eurjchem-119 270 35 of of ADP eurjchem-119 270 36     SPACE eurjchem-119 270 37 para‐nitroaniline para‐nitroaniline NOUN eurjchem-119 270 38     SPACE eurjchem-119 270 39 is be AUX eurjchem-119 270 40     SPACE eurjchem-119 270 41 relatively relatively ADV eurjchem-119 270 42     SPACE eurjchem-119 270 43 small small ADJ eurjchem-119 270 44     SPACE eurjchem-119 270 45 ( ( PUNCT eurjchem-119 270 46 less less ADJ eurjchem-119 270 47     SPACE eurjchem-119 270 48 than than ADP eurjchem-119 270 49     SPACE eurjchem-119 270 50 4 4 NUM eurjchem-119 270 51 % % NOUN eurjchem-119 270 52 ) ) PUNCT eurjchem-119 270 53 . . PUNCT eurjchem-119 270 54     SPACE eurjchem-119 271 1 this this PRON eurjchem-119 271 2     SPACE eurjchem-119 271 3 is be AUX eurjchem-119 271 4     SPACE eurjchem-119 271 5 typical typical ADJ eurjchem-119 271 6     SPACE eurjchem-119 271 7 for for ADP eurjchem-119 271 8     SPACE eurjchem-119 271 9 the the DET eurjchem-119 271 10     SPACE eurjchem-119 271 11 chromophores chromophore NOUN eurjchem-119 271 12     SPACE eurjchem-119 271 13 of of ADP eurjchem-119 271 14     SPACE eurjchem-119 271 15 the the DET eurjchem-119 271 16     SPACE eurjchem-119 271 17 donor‐acceptor donor‐acceptor NOUN eurjchem-119 271 18     SPACE eurjchem-119 271 19 type type NOUN eurjchem-119 271 20 . . PUNCT eurjchem-119 271 21     SPACE eurjchem-119 272 1 all all DET eurjchem-119 272 2     SPACE eurjchem-119 272 3 four four NUM eurjchem-119 272 4     SPACE eurjchem-119 272 5 methods method NOUN eurjchem-119 272 6     SPACE eurjchem-119 272 7 of of ADP eurjchem-119 272 8     SPACE eurjchem-119 272 9 calculating calculate VERB eurjchem-119 272 10     SPACE eurjchem-119 272 11 the the DET eurjchem-119 272 12     SPACE eurjchem-119 272 13 dipole dipole NOUN eurjchem-119 272 14     SPACE eurjchem-119 272 15 moments moment NOUN eurjchem-119 272 16     SPACE eurjchem-119 272 17 within within ADP eurjchem-119 272 18     SPACE eurjchem-119 272 19 the the DET eurjchem-119 272 20     SPACE eurjchem-119 272 21 td‐dft td‐dft NOUN eurjchem-119 272 22     SPACE eurjchem-119 272 23 formalism formalism NOUN eurjchem-119 272 24     SPACE eurjchem-119 272 25 report report NOUN eurjchem-119 272 26     SPACE eurjchem-119 272 27 different different ADJ eurjchem-119 272 28     SPACE eurjchem-119 272 29 values value NOUN eurjchem-119 272 30     SPACE eurjchem-119 272 31 for for ADP eurjchem-119 272 32     SPACE eurjchem-119 272 33 the the DET eurjchem-119 272 34     SPACE eurjchem-119 272 35 same same ADJ eurjchem-119 272 36     SPACE eurjchem-119 272 37 states state NOUN eurjchem-119 272 38 . . PUNCT eurjchem-119 272 39     SPACE eurjchem-119 272 40 while while SCONJ eurjchem-119 272 41     SPACE eurjchem-119 272 42 quadratic quadratic ADJ eurjchem-119 272 43     SPACE eurjchem-119 272 44 response response NOUN eurjchem-119 272 45     SPACE eurjchem-119 272 46 values value NOUN eurjchem-119 272 47     SPACE eurjchem-119 272 48 are be AUX eurjchem-119 272 49     SPACE eurjchem-119 272 50 reasonably reasonably ADV eurjchem-119 272 51     SPACE eurjchem-119 272 52 close close NOUN eurjchem-119 272 53     SPACE eurjchem-119 272 54 to to ADP eurjchem-119 272 55     SPACE eurjchem-119 272 56 the the DET eurjchem-119 272 57     SPACE eurjchem-119 272 58 numerical numerical ADJ eurjchem-119 272 59     SPACE eurjchem-119 272 60 differentiation differentiation NOUN eurjchem-119 272 61     SPACE eurjchem-119 272 62 results result NOUN eurjchem-119 272 63 , , PUNCT eurjchem-119 272 64     SPACE eurjchem-119 272 65 the the DET eurjchem-119 272 66     SPACE eurjchem-119 272 67 permanent permanent ADJ eurjchem-119 272 68     SPACE eurjchem-119 272 69 dipole dipole NOUN eurjchem-119 272 70     SPACE eurjchem-119 272 71 moments moment NOUN eurjchem-119 272 72     SPACE eurjchem-119 272 73 for for ADP eurjchem-119 272 74     SPACE eurjchem-119 272 75 the the DET eurjchem-119 272 76     SPACE eurjchem-119 272 77 td‐dft td‐dft NOUN eurjchem-119 272 78     SPACE eurjchem-119 272 79 obtained obtain VERB eurjchem-119 272 80     SPACE eurjchem-119 272 81 with with ADP eurjchem-119 272 82     SPACE eurjchem-119 272 83 the the DET eurjchem-119 272 84     SPACE eurjchem-119 272 85 unrelaxed unrelaxed ADJ eurjchem-119 272 86     SPACE eurjchem-119 272 87 electronic electronic ADJ eurjchem-119 272 88     SPACE eurjchem-119 272 89 density density NOUN eurjchem-119 272 90     SPACE eurjchem-119 272 91 ( ( PUNCT eurjchem-119 272 92 ‘ ' PUNCT eurjchem-119 272 93 unrelaxed unrelaxed ADJ eurjchem-119 272 94     SPACE eurjchem-119 272 95 dipoles dipole NOUN eurjchem-119 272 96 ’ ' PUNCT eurjchem-119 272 97 ) ) PUNCT eurjchem-119 272 98     SPACE eurjchem-119 272 99 are be AUX eurjchem-119 272 100     SPACE eurjchem-119 272 101 often often ADV eurjchem-119 272 102     SPACE eurjchem-119 272 103 overestimated overestimate VERB eurjchem-119 272 104 . . PUNCT eurjchem-119 272 105     SPACE eurjchem-119 272 106 atda atda NOUN eurjchem-119 272 107     SPACE eurjchem-119 272 108 dipoles dipole NOUN eurjchem-119 272 109     SPACE eurjchem-119 272 110 are be AUX eurjchem-119 272 111     SPACE eurjchem-119 272 112 in in ADP eurjchem-119 272 113     SPACE eurjchem-119 272 114 better well ADJ eurjchem-119 272 115     SPACE eurjchem-119 272 116 agreement agreement NOUN eurjchem-119 272 117     SPACE eurjchem-119 272 118 with with ADP eurjchem-119 272 119     SPACE eurjchem-119 272 120 the the DET eurjchem-119 272 121     SPACE eurjchem-119 272 122 eom eom NOUN eurjchem-119 272 123     SPACE eurjchem-119 272 124 results result NOUN eurjchem-119 272 125 , , PUNCT eurjchem-119 272 126     SPACE eurjchem-119 272 127 especially especially ADV eurjchem-119 272 128     SPACE eurjchem-119 272 129 for for ADP eurjchem-119 272 130     SPACE eurjchem-119 272 131 the the DET eurjchem-119 272 132     SPACE eurjchem-119 272 133 lowest low ADJ eurjchem-119 272 134     SPACE eurjchem-119 272 135 excitations excitation NOUN eurjchem-119 272 136     SPACE eurjchem-119 272 137 in in ADP eurjchem-119 272 138     SPACE eurjchem-119 272 139 each each DET eurjchem-119 272 140     SPACE eurjchem-119 272 141 irreducible irreducible ADJ eurjchem-119 272 142     SPACE eurjchem-119 272 143 representation representation NOUN eurjchem-119 272 144 . . PUNCT eurjchem-119 273 1 the the DET eurjchem-119 273 2     SPACE eurjchem-119 273 3 deviations deviation NOUN eurjchem-119 273 4     SPACE eurjchem-119 273 5 of of ADP eurjchem-119 273 6     SPACE eurjchem-119 273 7 qr‐dft qr‐dft NOUN eurjchem-119 273 8     SPACE eurjchem-119 273 9 dipoles dipole NOUN eurjchem-119 273 10     SPACE eurjchem-119 273 11 from from ADP eurjchem-119 273 12     SPACE eurjchem-119 273 13 the the DET eurjchem-119 273 14     SPACE eurjchem-119 273 15 numerical numerical ADJ eurjchem-119 273 16     SPACE eurjchem-119 273 17 derivatives derivative NOUN eurjchem-119 273 18     SPACE eurjchem-119 273 19 for for ADP eurjchem-119 273 20     SPACE eurjchem-119 273 21 some some DET eurjchem-119 273 22     SPACE eurjchem-119 273 23 states state NOUN eurjchem-119 273 24     SPACE eurjchem-119 273 25 may may AUX eurjchem-119 273 26     SPACE eurjchem-119 273 27 be be AUX eurjchem-119 273 28     SPACE eurjchem-119 273 29 explained explain VERB eurjchem-119 273 30     SPACE eurjchem-119 273 31 by by ADP eurjchem-119 273 32     SPACE eurjchem-119 273 33 a a DET eurjchem-119 273 34     SPACE eurjchem-119 273 35 large large ADJ eurjchem-119 273 36     SPACE eurjchem-119 273 37 discrepancy discrepancy NOUN eurjchem-119 273 38     SPACE eurjchem-119 273 39 between between ADP eurjchem-119 273 40     SPACE eurjchem-119 273 41 qr‐dft qr‐dft NOUN eurjchem-119 273 42     SPACE eurjchem-119 273 43 and and CCONJ eurjchem-119 273 44     SPACE eurjchem-119 273 45 eom‐ccsd eom‐ccsd NOUN eurjchem-119 273 46     SPACE eurjchem-119 273 47 energies energy NOUN eurjchem-119 273 48 . . PUNCT eurjchem-119 273 49     SPACE eurjchem-119 274 1 the the DET eurjchem-119 274 2     SPACE eurjchem-119 274 3 second second ADJ eurjchem-119 274 4     SPACE eurjchem-119 274 5 order order NOUN eurjchem-119 274 6     SPACE eurjchem-119 274 7 corrections correction NOUN eurjchem-119 274 8     SPACE eurjchem-119 274 9 for for ADP eurjchem-119 274 10     SPACE eurjchem-119 274 11 excitation excitation NOUN eurjchem-119 274 12     SPACE eurjchem-119 274 13 energies energy NOUN eurjchem-119 274 14     SPACE eurjchem-119 274 15 are be AUX eurjchem-119 274 16     SPACE eurjchem-119 274 17 not not PART eurjchem-119 274 18     SPACE eurjchem-119 274 19 calculated calculate VERB eurjchem-119 274 20     SPACE eurjchem-119 274 21 in in ADP eurjchem-119 274 22     SPACE eurjchem-119 274 23 the the DET eurjchem-119 274 24     SPACE eurjchem-119 274 25 qr‐dft qr‐dft NOUN eurjchem-119 274 26     SPACE eurjchem-119 274 27 implemented implement VERB eurjchem-119 274 28     SPACE eurjchem-119 274 29 in in ADP eurjchem-119 274 30     SPACE eurjchem-119 274 31 the the DET eurjchem-119 274 32     SPACE eurjchem-119 274 33 dalton dalton PROPN eurjchem-119 274 34     SPACE eurjchem-119 274 35 2.0 2.0 NUM eurjchem-119 274 36 . . PUNCT eurjchem-119 274 37     SPACE eurjchem-119 274 38 permanent permanent ADJ eurjchem-119 274 39     SPACE eurjchem-119 274 40 dipole dipole NOUN eurjchem-119 274 41     SPACE eurjchem-119 274 42 moments moment NOUN eurjchem-119 274 43     SPACE eurjchem-119 274 44 are be AUX eurjchem-119 274 45     SPACE eurjchem-119 274 46 obtained obtain VERB eurjchem-119 274 47     SPACE eurjchem-119 274 48 in in ADP eurjchem-119 274 49     SPACE eurjchem-119 274 50 the the DET eurjchem-119 274 51     SPACE eurjchem-119 274 52 qr qr NOUN eurjchem-119 274 53     SPACE eurjchem-119 274 54 formalism formalism NOUN eurjchem-119 274 55     SPACE eurjchem-119 274 56 as as ADP eurjchem-119 274 57     SPACE eurjchem-119 274 58 a a DET eurjchem-119 274 59     SPACE eurjchem-119 274 60 projection projection NOUN eurjchem-119 274 61     SPACE eurjchem-119 274 62 of of ADP eurjchem-119 274 63     SPACE eurjchem-119 274 64 the the DET eurjchem-119 274 65     SPACE eurjchem-119 274 66 response response NOUN eurjchem-119 274 67     SPACE eurjchem-119 274 68 function function NOUN eurjchem-119 274 69     SPACE eurjchem-119 274 70 onto onto ADP eurjchem-119 274 71     SPACE eurjchem-119 274 72 the the DET eurjchem-119 274 73     SPACE eurjchem-119 274 74 energy energy NOUN eurjchem-119 274 75     SPACE eurjchem-119 274 76 spectrum spectrum NOUN eurjchem-119 274 77     SPACE eurjchem-119 274 78 calculated calculate VERB eurjchem-119 274 79     SPACE eurjchem-119 274 80 in in ADP eurjchem-119 274 81     SPACE eurjchem-119 274 82 the the DET eurjchem-119 274 83     SPACE eurjchem-119 274 84 lr lr PROPN eurjchem-119 274 85 . . PROPN eurjchem-119 274 86     SPACE eurjchem-119 274 87 for for ADP eurjchem-119 274 88     SPACE eurjchem-119 274 89 those those DET eurjchem-119 274 90     SPACE eurjchem-119 274 91 states state NOUN eurjchem-119 274 92     SPACE eurjchem-119 274 93 whose whose DET eurjchem-119 274 94     SPACE eurjchem-119 274 95 energies energy NOUN eurjchem-119 274 96     SPACE eurjchem-119 274 97 are be AUX eurjchem-119 274 98     SPACE eurjchem-119 274 99 not not PART eurjchem-119 274 100     SPACE eurjchem-119 274 101 well‐defined well‐defined ADJ eurjchem-119 274 102     SPACE eurjchem-119 274 103 in in ADP eurjchem-119 274 104     SPACE eurjchem-119 274 105 the the DET eurjchem-119 274 106     SPACE eurjchem-119 274 107 lr lr NOUN eurjchem-119 274 108 , , PUNCT eurjchem-119 274 109     SPACE eurjchem-119 274 110 i.e. i.e. X eurjchem-119 274 111     SPACE eurjchem-119 274 112 their their PRON eurjchem-119 274 113     SPACE eurjchem-119 274 114 second second ADJ eurjchem-119 274 115     SPACE eurjchem-119 274 116 order order NOUN eurjchem-119 274 117     SPACE eurjchem-119 274 118 energy energy NOUN eurjchem-119 274 119     SPACE eurjchem-119 274 120 corrections correction NOUN eurjchem-119 274 121     SPACE eurjchem-119 274 122 are be AUX eurjchem-119 274 123     SPACE eurjchem-119 274 124 going go VERB eurjchem-119 274 125     SPACE eurjchem-119 274 126 to to PART eurjchem-119 274 127     SPACE eurjchem-119 274 128 be be AUX eurjchem-119 274 129     SPACE eurjchem-119 274 130 large large ADJ eurjchem-119 274 131 , , PUNCT eurjchem-119 274 132     SPACE eurjchem-119 274 133 the the DET eurjchem-119 274 134     SPACE eurjchem-119 274 135 discrepancies discrepancy NOUN eurjchem-119 274 136     SPACE eurjchem-119 274 137 in in ADP eurjchem-119 274 138     SPACE eurjchem-119 274 139 dipole dipole NOUN eurjchem-119 274 140     SPACE eurjchem-119 274 141 moment moment NOUN eurjchem-119 274 142     SPACE eurjchem-119 274 143 values value NOUN eurjchem-119 274 144     SPACE eurjchem-119 274 145 can can AUX eurjchem-119 274 146     SPACE eurjchem-119 274 147 be be AUX eurjchem-119 274 148     SPACE eurjchem-119 274 149 big big ADJ eurjchem-119 274 150 . . PUNCT eurjchem-119 274 151     SPACE eurjchem-119 274 152 that that SCONJ eurjchem-119 274 153     SPACE eurjchem-119 274 154 deviation deviation NOUN eurjchem-119 274 155     SPACE eurjchem-119 274 156 can can AUX eurjchem-119 274 157     SPACE eurjchem-119 274 158 be be AUX eurjchem-119 274 159     SPACE eurjchem-119 274 160 observed observe VERB eurjchem-119 274 161     SPACE eurjchem-119 274 162 for for ADP eurjchem-119 274 163     SPACE eurjchem-119 274 164 near‐degenerated near‐degenerated ADJ eurjchem-119 274 165     SPACE eurjchem-119 274 166 levels level NOUN eurjchem-119 274 167 , , PUNCT eurjchem-119 274 168     SPACE eurjchem-119 274 169 so so ADV eurjchem-119 274 170     SPACE eurjchem-119 274 171 that that SCONJ eurjchem-119 274 172     SPACE eurjchem-119 274 173 if if SCONJ eurjchem-119 274 174     SPACE eurjchem-119 274 175 energies energy NOUN eurjchem-119 274 176     SPACE eurjchem-119 274 177 of of ADP eurjchem-119 274 178     SPACE eurjchem-119 274 179 two two NUM eurjchem-119 274 180     SPACE eurjchem-119 274 181 states state NOUN eurjchem-119 274 182     SPACE eurjchem-119 274 183 differ differ VERB eurjchem-119 274 184     SPACE eurjchem-119 274 185 less less ADJ eurjchem-119 274 186     SPACE eurjchem-119 274 187 that that DET eurjchem-119 274 188     SPACE eurjchem-119 274 189 0.1ev 0.1ev PROPN eurjchem-119 274 190 , , PUNCT eurjchem-119 274 191     SPACE eurjchem-119 274 192 they they PRON eurjchem-119 274 193     SPACE eurjchem-119 274 194 interfere interfere VERB eurjchem-119 274 195     SPACE eurjchem-119 274 196 in in ADP eurjchem-119 274 197     SPACE eurjchem-119 274 198 the the DET eurjchem-119 274 199     SPACE eurjchem-119 274 200 qr qr NOUN eurjchem-119 274 201     SPACE eurjchem-119 274 202 formalism formalism NOUN eurjchem-119 274 203 . . PUNCT eurjchem-119 274 204     SPACE eurjchem-119 275 1 another another DET eurjchem-119 275 2     SPACE eurjchem-119 275 3 possible possible ADJ eurjchem-119 275 4     SPACE eurjchem-119 275 5 explanation explanation NOUN eurjchem-119 275 6     SPACE eurjchem-119 275 7 is be AUX eurjchem-119 275 8     SPACE eurjchem-119 275 9 switching switch VERB eurjchem-119 275 10     SPACE eurjchem-119 275 11 the the DET eurjchem-119 275 12     SPACE eurjchem-119 275 13 state state NOUN eurjchem-119 275 14     SPACE eurjchem-119 275 15 ordering ordering NOUN eurjchem-119 275 16     SPACE eurjchem-119 275 17 in in ADP eurjchem-119 275 18     SPACE eurjchem-119 275 19 the the DET eurjchem-119 275 20     SPACE eurjchem-119 275 21 finite finite NOUN eurjchem-119 275 22     SPACE eurjchem-119 275 23 field field NOUN eurjchem-119 275 24     SPACE eurjchem-119 275 25 used use VERB eurjchem-119 275 26     SPACE eurjchem-119 275 27 for for ADP eurjchem-119 275 28     SPACE eurjchem-119 275 29 numerical numerical ADJ eurjchem-119 275 30     SPACE eurjchem-119 275 31 differentiation differentiation NOUN eurjchem-119 275 32     SPACE eurjchem-119 275 33 that that PRON eurjchem-119 275 34     SPACE eurjchem-119 275 35 can can AUX eurjchem-119 275 36     SPACE eurjchem-119 275 37 lead lead VERB eurjchem-119 275 38     SPACE eurjchem-119 275 39 to to PART eurjchem-119 275 40     SPACE eurjchem-119 275 41 incorrect incorrect VERB eurjchem-119 275 42     SPACE eurjchem-119 275 43 calculation calculation NOUN eurjchem-119 275 44     SPACE eurjchem-119 275 45 of of ADP eurjchem-119 275 46     SPACE eurjchem-119 275 47 the the DET eurjchem-119 275 48     SPACE eurjchem-119 275 49 derivatives derivative NOUN eurjchem-119 275 50 . . PUNCT eurjchem-119 275 51     SPACE eurjchem-119 275 52 in in ADP eurjchem-119 275 53     SPACE eurjchem-119 275 54 order order NOUN eurjchem-119 275 55     SPACE eurjchem-119 275 56 to to PART eurjchem-119 275 57     SPACE eurjchem-119 275 58 quantify quantify VERB eurjchem-119 275 59     SPACE eurjchem-119 275 60 the the DET eurjchem-119 275 61     SPACE eurjchem-119 275 62 differences difference NOUN eurjchem-119 275 63     SPACE eurjchem-119 275 64 between between ADP eurjchem-119 275 65     SPACE eurjchem-119 275 66 eom‐ccsd eom‐ccsd NOUN eurjchem-119 275 67     SPACE eurjchem-119 275 68 and and CCONJ eurjchem-119 275 69     SPACE eurjchem-119 275 70 td‐dft td‐dft NOUN eurjchem-119 275 71     SPACE eurjchem-119 275 72 excitation excitation NOUN eurjchem-119 275 73     SPACE eurjchem-119 275 74 energies energy NOUN eurjchem-119 275 75     SPACE eurjchem-119 275 76 and and CCONJ eurjchem-119 275 77     SPACE eurjchem-119 275 78 permanent permanent ADJ eurjchem-119 275 79     SPACE eurjchem-119 275 80 diploes diploe NOUN eurjchem-119 275 81 , , PUNCT eurjchem-119 275 82     SPACE eurjchem-119 275 83 we we PRON eurjchem-119 275 84     SPACE eurjchem-119 275 85 calculated calculate VERB eurjchem-119 275 86     SPACE eurjchem-119 275 87 the the DET eurjchem-119 275 88     SPACE eurjchem-119 275 89 standard standard ADJ eurjchem-119 275 90     SPACE eurjchem-119 275 91 deviations deviation NOUN eurjchem-119 275 92 . . PUNCT eurjchem-119 275 93     SPACE eurjchem-119 276 1 they they PRON eurjchem-119 276 2     SPACE eurjchem-119 276 3 are be AUX eurjchem-119 276 4     SPACE eurjchem-119 276 5 reported report VERB eurjchem-119 276 6     SPACE eurjchem-119 276 7 in in ADP eurjchem-119 276 8     SPACE eurjchem-119 276 9 the the DET eurjchem-119 276 10     SPACE eurjchem-119 276 11 last last ADJ eurjchem-119 276 12     SPACE eurjchem-119 276 13 two two NUM eurjchem-119 276 14     SPACE eurjchem-119 276 15 rows row NOUN eurjchem-119 276 16     SPACE eurjchem-119 276 17 of of ADP eurjchem-119 276 18     SPACE eurjchem-119 276 19 table table NOUN eurjchem-119 276 20     SPACE eurjchem-119 276 21 2 2 NUM eurjchem-119 276 22     SPACE eurjchem-119 276 23 one one NOUN eurjchem-119 276 24     SPACE eurjchem-119 276 25 can can AUX eurjchem-119 276 26     SPACE eurjchem-119 276 27 see see VERB eurjchem-119 276 28     SPACE eurjchem-119 276 29 that that SCONJ eurjchem-119 276 30     SPACE eurjchem-119 276 31 numerical numerical ADJ eurjchem-119 276 32     SPACE eurjchem-119 276 33 derivatives derivative NOUN eurjchem-119 276 34 , , PUNCT eurjchem-119 276 35     SPACE eurjchem-119 276 36 qr‐dft qr‐dft NOUN eurjchem-119 276 37     SPACE eurjchem-119 276 38 and and CCONJ eurjchem-119 276 39     SPACE eurjchem-119 276 40 atda‐ atda‐ PROPN eurjchem-119 276 41 dft dft PROPN eurjchem-119 276 42     SPACE eurjchem-119 276 43 values value NOUN eurjchem-119 276 44     SPACE eurjchem-119 276 45 are be AUX eurjchem-119 276 46     SPACE eurjchem-119 276 47 close close ADJ eurjchem-119 276 48     SPACE eurjchem-119 276 49 to to ADP eurjchem-119 276 50     SPACE eurjchem-119 276 51 each each DET eurjchem-119 276 52     SPACE eurjchem-119 276 53 other other ADJ eurjchem-119 276 54     SPACE eurjchem-119 276 55 and and CCONJ eurjchem-119 276 56     SPACE eurjchem-119 276 57 to to PART eurjchem-119 276 58     SPACE eurjchem-119 276 59 coupled couple VERB eurjchem-119 276 60     SPACE eurjchem-119 276 61 cluster cluster NOUN eurjchem-119 276 62     SPACE eurjchem-119 276 63 values value NOUN eurjchem-119 276 64 , , PUNCT eurjchem-119 276 65     SPACE eurjchem-119 276 66 while while SCONJ eurjchem-119 276 67     SPACE eurjchem-119 276 68 unrelaxed unrelaxed ADJ eurjchem-119 276 69     SPACE eurjchem-119 276 70 dipole dipole NOUN eurjchem-119 276 71     SPACE eurjchem-119 276 72 moments moment NOUN eurjchem-119 276 73     SPACE eurjchem-119 276 74 deviations deviation NOUN eurjchem-119 276 75     SPACE eurjchem-119 276 76 are be AUX eurjchem-119 276 77     SPACE eurjchem-119 276 78 three three NUM eurjchem-119 276 79     SPACE eurjchem-119 276 80 times time NOUN eurjchem-119 276 81     SPACE eurjchem-119 276 82 as as ADP eurjchem-119 276 83     SPACE eurjchem-119 276 84 large large ADJ eurjchem-119 276 85 . . PUNCT eurjchem-119 276 86     SPACE eurjchem-119 276 87 we we PRON eurjchem-119 276 88     SPACE eurjchem-119 276 89 find find VERB eurjchem-119 276 90     SPACE eurjchem-119 276 91 atda‐dft atda‐dft ADJ eurjchem-119 276 92 , , PUNCT eurjchem-119 276 93     SPACE eurjchem-119 276 94 qr‐dft qr‐dft PROPN eurjchem-119 276 95     SPACE eurjchem-119 276 96 and and CCONJ eurjchem-119 276 97     SPACE eurjchem-119 276 98 numerical numerical ADJ eurjchem-119 276 99     SPACE eurjchem-119 276 100 energy energy NOUN eurjchem-119 276 101     SPACE eurjchem-119 276 102 derivatives derivative NOUN eurjchem-119 276 103     SPACE eurjchem-119 276 104 to to PART eurjchem-119 276 105     SPACE eurjchem-119 276 106 be be AUX eurjchem-119 276 107     SPACE eurjchem-119 276 108 in in ADP eurjchem-119 276 109     SPACE eurjchem-119 276 110 good good ADJ eurjchem-119 276 111     SPACE eurjchem-119 276 112 agreement agreement NOUN eurjchem-119 276 113     SPACE eurjchem-119 276 114 with with ADP eurjchem-119 276 115     SPACE eurjchem-119 276 116 the the DET eurjchem-119 276 117     SPACE eurjchem-119 276 118 results result NOUN eurjchem-119 276 119     SPACE eurjchem-119 276 120 obtained obtain VERB eurjchem-119 276 121     SPACE eurjchem-119 276 122 with with ADP eurjchem-119 276 123     SPACE eurjchem-119 276 124 the the DET eurjchem-119 276 125     SPACE eurjchem-119 276 126 eom‐cc eom‐cc PROPN eurjchem-119 276 127     SPACE eurjchem-119 276 128 approach approach NOUN eurjchem-119 276 129 . . PUNCT eurjchem-119 276 130     SPACE eurjchem-119 276 131 unrelaxed unrelaxed ADJ eurjchem-119 276 132     SPACE eurjchem-119 276 133 density density NOUN eurjchem-119 276 134     SPACE eurjchem-119 276 135 td‐ td‐ X eurjchem-119 276 136 dft dft PROPN eurjchem-119 276 137     SPACE eurjchem-119 276 138 calculations calculation NOUN eurjchem-119 276 139 , , PUNCT eurjchem-119 276 140     SPACE eurjchem-119 276 141 on on ADP eurjchem-119 276 142     SPACE eurjchem-119 276 143 the the DET eurjchem-119 276 144     SPACE eurjchem-119 276 145 other other ADJ eurjchem-119 276 146     SPACE eurjchem-119 276 147 hand hand NOUN eurjchem-119 276 148 , , PUNCT eurjchem-119 276 149     SPACE eurjchem-119 276 150 yield yield NOUN eurjchem-119 276 151     SPACE eurjchem-119 276 152 numerically numerically ADV eurjchem-119 276 153     SPACE eurjchem-119 276 154 inferior inferior ADJ eurjchem-119 276 155     SPACE eurjchem-119 276 156 results result NOUN eurjchem-119 276 157 . . PUNCT eurjchem-119 276 158     SPACE eurjchem-119 277 1 this this PRON eurjchem-119 277 2     SPACE eurjchem-119 277 3 validates validate VERB eurjchem-119 277 4     SPACE eurjchem-119 277 5 the the DET eurjchem-119 277 6     SPACE eurjchem-119 277 7 accuracy accuracy NOUN eurjchem-119 277 8     SPACE eurjchem-119 277 9 of of ADP eurjchem-119 277 10     SPACE eurjchem-119 277 11 atda atda NOUN eurjchem-119 277 12     SPACE eurjchem-119 277 13 for for ADP eurjchem-119 277 14     SPACE eurjchem-119 277 15 the the DET eurjchem-119 277 16     SPACE eurjchem-119 277 17 description description NOUN eurjchem-119 277 18     SPACE eurjchem-119 277 19 of of ADP eurjchem-119 277 20     SPACE eurjchem-119 277 21 permanent permanent ADJ eurjchem-119 277 22     SPACE eurjchem-119 277 23 dipole dipole NOUN eurjchem-119 277 24     SPACE eurjchem-119 277 25 moments moment NOUN eurjchem-119 277 26     SPACE eurjchem-119 277 27 of of ADP eurjchem-119 277 28     SPACE eurjchem-119 277 29 excited excited ADJ eurjchem-119 277 30     SPACE eurjchem-119 277 31 states state NOUN eurjchem-119 277 32     SPACE eurjchem-119 277 33 in in ADP eurjchem-119 277 34     SPACE eurjchem-119 277 35 donor‐ donor‐ NOUN eurjchem-119 277 36 acceptor acceptor NOUN eurjchem-119 277 37     SPACE eurjchem-119 277 38 molecules molecule NOUN eurjchem-119 277 39 , , PUNCT eurjchem-119 277 40     SPACE eurjchem-119 277 41 exemplified exemplify VERB eurjchem-119 277 42     SPACE eurjchem-119 277 43 by by ADP eurjchem-119 277 44     SPACE eurjchem-119 277 45 para‐nitroaniline para‐nitroaniline NOUN eurjchem-119 277 46 . . PUNCT eurjchem-119 277 47         SPACE eurjchem-119 278 1 we we PRON eurjchem-119 278 2     SPACE eurjchem-119 278 3 will will AUX eurjchem-119 278 4     SPACE eurjchem-119 278 5 review review VERB eurjchem-119 278 6     SPACE eurjchem-119 278 7 the the DET eurjchem-119 278 8     SPACE eurjchem-119 278 9 applications application NOUN eurjchem-119 278 10     SPACE eurjchem-119 278 11 of of ADP eurjchem-119 278 12     SPACE eurjchem-119 278 13 atda atda NOUN eurjchem-119 278 14     SPACE eurjchem-119 278 15 to to PART eurjchem-119 278 16     SPACE eurjchem-119 278 17 prediction prediction NOUN eurjchem-119 278 18     SPACE eurjchem-119 278 19 of of ADP eurjchem-119 278 20     SPACE eurjchem-119 278 21 the the DET eurjchem-119 278 22     SPACE eurjchem-119 278 23 nonlinear nonlinear ADJ eurjchem-119 278 24     SPACE eurjchem-119 278 25 optical optical ADJ eurjchem-119 278 26     SPACE eurjchem-119 278 27 properties property NOUN eurjchem-119 278 28     SPACE eurjchem-119 278 29 in in ADP eurjchem-119 278 30     SPACE eurjchem-119 278 31 the the DET eurjchem-119 278 32     SPACE eurjchem-119 278 33 next next ADJ eurjchem-119 278 34     SPACE eurjchem-119 278 35 subsection subsection NOUN eurjchem-119 278 36 . . PUNCT eurjchem-119 278 37         SPACE eurjchem-119 278 38 2.4 2.4 NUM eurjchem-119 278 39 . . PUNCT eurjchem-119 278 40     SPACE eurjchem-119 278 41 application application NOUN eurjchem-119 278 42     SPACE eurjchem-119 278 43 of of ADP eurjchem-119 278 44     SPACE eurjchem-119 278 45 atda atda NOUN eurjchem-119 278 46     SPACE eurjchem-119 278 47 to to PART eurjchem-119 278 48     SPACE eurjchem-119 278 49 predict predict VERB eurjchem-119 278 50     SPACE eurjchem-119 278 51 two two NUM eurjchem-119 278 52     SPACE eurjchem-119 278 53 photon photon NOUN eurjchem-119 278 54     SPACE eurjchem-119 278 55 absorption absorption NOUN eurjchem-119 278 56     SPACE eurjchem-119 278 57 profiles profile NOUN eurjchem-119 278 58     SPACE eurjchem-119 278 59 for for ADP eurjchem-119 278 60     SPACE eurjchem-119 278 61 fluorene­based fluorene­based ADJ eurjchem-119 278 62     SPACE eurjchem-119 278 63 chromophores chromophore NOUN eurjchem-119 278 64     SPACE eurjchem-119 278 65 2pa 2pa NOUN eurjchem-119 278 66     SPACE eurjchem-119 278 67 is be AUX eurjchem-119 278 68     SPACE eurjchem-119 278 69 an an DET eurjchem-119 278 70     SPACE eurjchem-119 278 71 electronic electronic ADJ eurjchem-119 278 72     SPACE eurjchem-119 278 73 excitation excitation NOUN eurjchem-119 278 74     SPACE eurjchem-119 278 75 process process NOUN eurjchem-119 278 76     SPACE eurjchem-119 278 77 involving involve VERB eurjchem-119 278 78     SPACE eurjchem-119 278 79 simultaneous simultaneous ADJ eurjchem-119 278 80     SPACE eurjchem-119 278 81 absorption absorption NOUN eurjchem-119 278 82     SPACE eurjchem-119 278 83 of of ADP eurjchem-119 278 84     SPACE eurjchem-119 278 85 two two NUM eurjchem-119 278 86     SPACE eurjchem-119 278 87 photons photon NOUN eurjchem-119 278 88 . . PUNCT eurjchem-119 278 89     SPACE eurjchem-119 279 1 there there PRON eurjchem-119 279 2     SPACE eurjchem-119 279 3 are be AUX eurjchem-119 279 4     SPACE eurjchem-119 279 5 a a DET eurjchem-119 279 6     SPACE eurjchem-119 279 7 wide wide ADJ eurjchem-119 279 8     SPACE eurjchem-119 279 9 range range NOUN eurjchem-119 279 10     SPACE eurjchem-119 279 11 of of ADP eurjchem-119 279 12     SPACE eurjchem-119 279 13 2pa 2pa ADJ eurjchem-119 279 14     SPACE eurjchem-119 279 15 applications application NOUN eurjchem-119 279 16 , , PUNCT eurjchem-119 279 17     SPACE eurjchem-119 279 18 such such ADJ eurjchem-119 279 19     SPACE eurjchem-119 279 20 as as ADP eurjchem-119 279 21     SPACE eurjchem-119 279 22 three three NUM eurjchem-119 279 23     SPACE eurjchem-119 279 24 dimensional dimensional ADJ eurjchem-119 279 25     SPACE eurjchem-119 279 26 data datum NOUN eurjchem-119 279 27     SPACE eurjchem-119 279 28 storage storage NOUN eurjchem-119 279 29 , , PUNCT eurjchem-119 279 30     SPACE eurjchem-119 279 31 photonic photonic NOUN eurjchem-119 279 32     SPACE eurjchem-119 279 33 devices device NOUN eurjchem-119 279 34 , , PUNCT eurjchem-119 279 35     SPACE eurjchem-119 279 36 lithographic lithographic ADJ eurjchem-119 279 37     SPACE eurjchem-119 279 38 micro‐fabrication micro‐fabrication PROPN eurjchem-119 279 39     SPACE eurjchem-119 280 1 [ [ X eurjchem-119 280 2 114 114 NUM eurjchem-119 280 3 ] ] PUNCT eurjchem-119 280 4 , , PUNCT eurjchem-119 280 5     SPACE eurjchem-119 280 6 quantum quantum NOUN eurjchem-119 280 7     SPACE eurjchem-119 280 8 information information NOUN eurjchem-119 280 9     SPACE eurjchem-119 280 10 technology technology NOUN eurjchem-119 280 11     SPACE eurjchem-119 281 1 [ [ X eurjchem-119 281 2 115 115 NUM eurjchem-119 281 3 ] ] PUNCT eurjchem-119 281 4 , , PUNCT eurjchem-119 281 5     SPACE eurjchem-119 281 6 optical optical ADJ eurjchem-119 281 7     SPACE eurjchem-119 281 8 limiting limiting NOUN eurjchem-119 281 9 , , PUNCT eurjchem-119 281 10     SPACE eurjchem-119 281 11 two‐ two‐ PROPN eurjchem-119 281 12 photon photon NOUN eurjchem-119 281 13     SPACE eurjchem-119 281 14 pumped pump VERB eurjchem-119 281 15     SPACE eurjchem-119 281 16 lasing lase VERB eurjchem-119 281 17     SPACE eurjchem-119 281 18 in in ADP eurjchem-119 281 19     SPACE eurjchem-119 281 20 organic organic ADJ eurjchem-119 281 21     SPACE eurjchem-119 281 22 chromophores chromophore NOUN eurjchem-119 281 23     SPACE eurjchem-119 281 24 and and CCONJ eurjchem-119 281 25     SPACE eurjchem-119 281 26 quantum quantum NOUN eurjchem-119 281 27     SPACE eurjchem-119 281 28 dots dot NOUN eurjchem-119 281 29     SPACE eurjchem-119 282 1 [ [ X eurjchem-119 282 2 115,116 115,116 NUM eurjchem-119 282 3 ] ] PUNCT eurjchem-119 282 4 , , PUNCT eurjchem-119 282 5     SPACE eurjchem-119 282 6 in‐vivo in‐vivo NOUN eurjchem-119 282 7     SPACE eurjchem-119 282 8 bioimaging bioimaging NOUN eurjchem-119 282 9 , , PUNCT eurjchem-119 282 10     SPACE eurjchem-119 282 11 and and CCONJ eurjchem-119 282 12     SPACE eurjchem-119 282 13 cell‐selective cell‐selective PROPN eurjchem-119 282 14     SPACE eurjchem-119 282 15 photo‐ photo‐ ADJ eurjchem-119 282 16 dynamic dynamic ADJ eurjchem-119 282 17     SPACE eurjchem-119 282 18 therapy therapy NOUN eurjchem-119 282 19     SPACE eurjchem-119 283 1 [ [ X eurjchem-119 283 2 116 116 NUM eurjchem-119 283 3 ] ] PUNCT eurjchem-119 283 4 . . PUNCT eurjchem-119 283 5     SPACE eurjchem-119 283 6 most most ADJ eurjchem-119 283 7     SPACE eurjchem-119 283 8 applications application NOUN eurjchem-119 283 9     SPACE eurjchem-119 283 10 require require NOUN eurjchem-119 283 11     SPACE eurjchem-119 283 12 chromophores chromophore NOUN eurjchem-119 283 13     SPACE eurjchem-119 283 14 with with ADP eurjchem-119 283 15     SPACE eurjchem-119 283 16 large large ADJ eurjchem-119 283 17     SPACE eurjchem-119 283 18 2pa 2pa ADJ eurjchem-119 283 19     SPACE eurjchem-119 283 20 cross‐sections cross‐section NOUN eurjchem-119 283 21     SPACE eurjchem-119 283 22 to to PART eurjchem-119 283 23     SPACE eurjchem-119 283 24 minimize minimize VERB eurjchem-119 283 25     SPACE eurjchem-119 283 26 laser laser NOUN eurjchem-119 283 27     SPACE eurjchem-119 283 28 intensity intensity NOUN eurjchem-119 283 29     SPACE eurjchem-119 283 30 requirements requirement NOUN eurjchem-119 283 31     SPACE eurjchem-119 283 32 and and CCONJ eurjchem-119 283 33     SPACE eurjchem-119 283 34 prevent prevent VERB eurjchem-119 283 35     SPACE eurjchem-119 283 36 overheating overheat VERB eurjchem-119 283 37     SPACE eurjchem-119 283 38 of of ADP eurjchem-119 283 39     SPACE eurjchem-119 283 40 targets target NOUN eurjchem-119 283 41     SPACE eurjchem-119 283 42 [ [ X eurjchem-119 283 43 114 114 NUM eurjchem-119 283 44 ] ] PUNCT eurjchem-119 283 45 . . PUNCT eurjchem-119 283 46     SPACE eurjchem-119 283 47 to to PART eurjchem-119 283 48     SPACE eurjchem-119 283 49 design design VERB eurjchem-119 283 50     SPACE eurjchem-119 283 51 more more ADJ eurjchem-119 283 52     SPACE eurjchem-119 283 53 efficient efficient ADJ eurjchem-119 283 54     SPACE eurjchem-119 283 55 2pa 2pa ADJ eurjchem-119 283 56     SPACE eurjchem-119 283 57 chromophores chromophore NOUN eurjchem-119 283 58 , , PUNCT eurjchem-119 283 59     SPACE eurjchem-119 283 60 it it PRON eurjchem-119 283 61     SPACE eurjchem-119 283 62 is be AUX eurjchem-119 283 63     SPACE eurjchem-119 283 64 important important ADJ eurjchem-119 283 65     SPACE eurjchem-119 283 66 to to PART eurjchem-119 283 67     SPACE eurjchem-119 283 68 understand understand VERB eurjchem-119 283 69     SPACE eurjchem-119 283 70 their their PRON eurjchem-119 283 71     SPACE eurjchem-119 283 72 structure structure NOUN eurjchem-119 283 73 / / SYM eurjchem-119 283 74 activity activity NOUN eurjchem-119 283 75     SPACE eurjchem-119 283 76 relationships relationship NOUN eurjchem-119 283 77     SPACE eurjchem-119 283 78 ( ( PUNCT eurjchem-119 283 79 sars sars PROPN eurjchem-119 283 80 ) ) PUNCT eurjchem-119 283 81 . . PUNCT eurjchem-119 283 82     SPACE eurjchem-119 284 1 computer computer NOUN eurjchem-119 284 2     SPACE eurjchem-119 284 3 modeling modeling NOUN eurjchem-119 284 4     SPACE eurjchem-119 284 5 of of ADP eurjchem-119 284 6     SPACE eurjchem-119 284 7 2pa 2pa ADJ eurjchem-119 284 8     SPACE eurjchem-119 284 9 spectra spectra NOUN eurjchem-119 284 10     SPACE eurjchem-119 284 11 facilitates facilitate VERB eurjchem-119 284 12     SPACE eurjchem-119 284 13 understanding understanding NOUN eurjchem-119 284 14     SPACE eurjchem-119 284 15 of of ADP eurjchem-119 284 16     SPACE eurjchem-119 284 17 these these DET eurjchem-119 284 18     SPACE eurjchem-119 284 19 relationships relationship NOUN eurjchem-119 284 20     SPACE eurjchem-119 284 21 and and CCONJ eurjchem-119 284 22     SPACE eurjchem-119 284 23 is be AUX eurjchem-119 284 24     SPACE eurjchem-119 284 25 becoming become VERB eurjchem-119 284 26     SPACE eurjchem-119 284 27 an an DET eurjchem-119 284 28     SPACE eurjchem-119 284 29 important important ADJ eurjchem-119 284 30     SPACE eurjchem-119 284 31 part part NOUN eurjchem-119 284 32     SPACE eurjchem-119 284 33 rational rational ADJ eurjchem-119 284 34     SPACE eurjchem-119 284 35 approach approach NOUN eurjchem-119 284 36     SPACE eurjchem-119 284 37 that that PRON eurjchem-119 284 38     SPACE eurjchem-119 284 39 may may AUX eurjchem-119 284 40     SPACE eurjchem-119 284 41 accelerate accelerate VERB eurjchem-119 284 42     SPACE eurjchem-119 284 43 progress progress NOUN eurjchem-119 284 44     SPACE eurjchem-119 284 45 in in ADP eurjchem-119 284 46     SPACE eurjchem-119 284 47 the the DET eurjchem-119 284 48     SPACE eurjchem-119 284 49 chromophore chromophore NOUN eurjchem-119 284 50     SPACE eurjchem-119 284 51 design design NOUN eurjchem-119 284 52     SPACE eurjchem-119 285 1 [ [ X eurjchem-119 285 2 90 90 NUM eurjchem-119 285 3 ] ] PUNCT eurjchem-119 285 4 . . PUNCT eurjchem-119 285 5         SPACE eurjchem-119 285 6 accurate accurate ADJ eurjchem-119 285 7     SPACE eurjchem-119 285 8 predictions prediction NOUN eurjchem-119 285 9     SPACE eurjchem-119 285 10 of of ADP eurjchem-119 285 11     SPACE eurjchem-119 285 12 2pa 2pa ADJ eurjchem-119 285 13     SPACE eurjchem-119 285 14 spectral spectral ADJ eurjchem-119 285 15     SPACE eurjchem-119 285 16 profiles profile NOUN eurjchem-119 285 17     SPACE eurjchem-119 285 18 would would AUX eurjchem-119 285 19     SPACE eurjchem-119 285 20 greatly greatly ADV eurjchem-119 285 21     SPACE eurjchem-119 285 22 assist assist VERB eurjchem-119 285 23     SPACE eurjchem-119 285 24 in in ADP eurjchem-119 285 25     SPACE eurjchem-119 285 26 the the DET eurjchem-119 285 27     SPACE eurjchem-119 285 28 design design NOUN eurjchem-119 285 29     SPACE eurjchem-119 285 30 of of ADP eurjchem-119 285 31     SPACE eurjchem-119 285 32 more more ADJ eurjchem-119 285 33     SPACE eurjchem-119 285 34 effective effective ADJ eurjchem-119 285 35     SPACE eurjchem-119 285 36 2pa 2pa ADJ eurjchem-119 285 37     SPACE eurjchem-119 285 38 chromophores chromophore NOUN eurjchem-119 285 39     SPACE eurjchem-119 285 40 while while SCONJ eurjchem-119 285 41     SPACE eurjchem-119 285 42 eliminating eliminate VERB eurjchem-119 285 43     SPACE eurjchem-119 285 44 poor poor ADJ eurjchem-119 285 45     SPACE eurjchem-119 285 46 candidates candidate NOUN eurjchem-119 285 47     SPACE eurjchem-119 285 48 from from ADP eurjchem-119 285 49     SPACE eurjchem-119 285 50 the the DET eurjchem-119 285 51     SPACE eurjchem-119 285 52 synthetic synthetic ADJ eurjchem-119 285 53     SPACE eurjchem-119 285 54 pipeline pipeline NOUN eurjchem-119 285 55 . . PUNCT eurjchem-119 285 56     SPACE eurjchem-119 286 1 the the DET eurjchem-119 286 2     SPACE eurjchem-119 286 3 goal goal NOUN eurjchem-119 286 4     SPACE eurjchem-119 286 5 of of ADP eurjchem-119 286 6     SPACE eurjchem-119 286 7 this this DET eurjchem-119 286 8     SPACE eurjchem-119 286 9 study study NOUN eurjchem-119 286 10     SPACE eurjchem-119 286 11 is be AUX eurjchem-119 286 12     SPACE eurjchem-119 286 13 improvement improvement NOUN eurjchem-119 286 14     SPACE eurjchem-119 286 15 in in ADP eurjchem-119 286 16     SPACE eurjchem-119 286 17 quantitative quantitative ADJ eurjchem-119 286 18     SPACE eurjchem-119 286 19 predictions prediction NOUN eurjchem-119 286 20     SPACE eurjchem-119 286 21 of of ADP eurjchem-119 286 22     SPACE eurjchem-119 286 23 2pa 2pa ADJ eurjchem-119 286 24 , , PUNCT eurjchem-119 286 25     SPACE eurjchem-119 286 26 as as ADV eurjchem-119 286 27     SPACE eurjchem-119 286 28 well well ADV eurjchem-119 286 29     SPACE eurjchem-119 286 30 as as ADP eurjchem-119 286 31     SPACE eurjchem-119 286 32 development development NOUN eurjchem-119 286 33     SPACE eurjchem-119 286 34 of of ADP eurjchem-119 286 35     SPACE eurjchem-119 286 36 qualitative qualitative NOUN eurjchem-119 286 37     SPACE eurjchem-119 286 38 tool tool NOUN eurjchem-119 286 39     SPACE eurjchem-119 286 40 to to PART eurjchem-119 286 41     SPACE eurjchem-119 286 42 assist assist VERB eurjchem-119 286 43     SPACE eurjchem-119 286 44 in in ADP eurjchem-119 286 45     SPACE eurjchem-119 286 46 understanding understanding NOUN eurjchem-119 286 47     SPACE eurjchem-119 286 48 the the DET eurjchem-119 286 49     SPACE eurjchem-119 286 50 relations relation NOUN eurjchem-119 286 51     SPACE eurjchem-119 286 52 between between ADP eurjchem-119 286 53     SPACE eurjchem-119 286 54 the the DET eurjchem-119 286 55     SPACE eurjchem-119 286 56 electronic electronic ADJ eurjchem-119 286 57     SPACE eurjchem-119 286 58 structure structure NOUN eurjchem-119 286 59     SPACE eurjchem-119 286 60 of of ADP eurjchem-119 286 61     SPACE eurjchem-119 286 62 the the DET eurjchem-119 286 63     SPACE eurjchem-119 286 64 chromophores chromophore NOUN eurjchem-119 286 65     SPACE eurjchem-119 286 66 and and CCONJ eurjchem-119 286 67     SPACE eurjchem-119 286 68 2pa 2pa ADJ eurjchem-119 286 69     SPACE eurjchem-119 286 70 profiles profile NOUN eurjchem-119 286 71     SPACE eurjchem-119 286 72 in in ADP eurjchem-119 286 73     SPACE eurjchem-119 286 74 terms term NOUN eurjchem-119 286 75     SPACE eurjchem-119 286 76 of of ADP eurjchem-119 286 77     SPACE eurjchem-119 286 78 the the DET eurjchem-119 286 79     SPACE eurjchem-119 286 80 transition transition NOUN eurjchem-119 286 81     SPACE eurjchem-119 286 82 dipole dipole NOUN eurjchem-119 286 83     SPACE eurjchem-119 286 84 moments moment NOUN eurjchem-119 286 85     SPACE eurjchem-119 286 86 and and CCONJ eurjchem-119 286 87     SPACE eurjchem-119 286 88 state state NOUN eurjchem-119 286 89     SPACE eurjchem-119 286 90 energies energy NOUN eurjchem-119 286 91 . . PUNCT eurjchem-119 286 92     SPACE eurjchem-119 286 93 in in ADP eurjchem-119 286 94     SPACE eurjchem-119 286 95 the the DET eurjchem-119 286 96     SPACE eurjchem-119 286 97 past past ADJ eurjchem-119 286 98     SPACE eurjchem-119 286 99 decades decade NOUN eurjchem-119 286 100     SPACE eurjchem-119 286 101 several several ADJ eurjchem-119 286 102     SPACE eurjchem-119 286 103 research research NOUN eurjchem-119 286 104     SPACE eurjchem-119 286 105 groups group NOUN eurjchem-119 286 106     SPACE eurjchem-119 286 107 had have AUX eurjchem-119 286 108     SPACE eurjchem-119 286 109 made make VERB eurjchem-119 286 110     SPACE eurjchem-119 286 111 a a DET eurjchem-119 286 112     SPACE eurjchem-119 286 113 strong strong ADJ eurjchem-119 286 114     SPACE eurjchem-119 286 115 effort effort NOUN eurjchem-119 286 116     SPACE eurjchem-119 286 117 aimed aim VERB eurjchem-119 286 118     SPACE eurjchem-119 286 119 at at ADP eurjchem-119 286 120     SPACE eurjchem-119 286 121 the the DET eurjchem-119 286 122     SPACE eurjchem-119 286 123 development development NOUN eurjchem-119 286 124     SPACE eurjchem-119 286 125 of of ADP eurjchem-119 286 126     SPACE eurjchem-119 286 127 new new ADJ eurjchem-119 286 128     SPACE eurjchem-119 286 129 compounds compound NOUN eurjchem-119 286 130     SPACE eurjchem-119 286 131 with with ADP eurjchem-119 286 132     SPACE eurjchem-119 286 133 large large ADJ eurjchem-119 286 134     SPACE eurjchem-119 286 135 2pa 2pa ADJ eurjchem-119 286 136     SPACE eurjchem-119 286 137 cross‐sections cross‐section NOUN eurjchem-119 286 138 . . PUNCT eurjchem-119 286 139     SPACE eurjchem-119 287 1 the the DET eurjchem-119 287 2     SPACE eurjchem-119 287 3 main main ADJ eurjchem-119 287 4     SPACE eurjchem-119 287 5 guiding guiding NOUN eurjchem-119 287 6     SPACE eurjchem-119 287 7 principle principle NOUN eurjchem-119 287 8     SPACE eurjchem-119 287 9 used use VERB eurjchem-119 287 10     SPACE eurjchem-119 287 11 in in ADP eurjchem-119 287 12     SPACE eurjchem-119 287 13 those those DET eurjchem-119 287 14     SPACE eurjchem-119 287 15 studies study NOUN eurjchem-119 287 16     SPACE eurjchem-119 287 17 involved involve VERB eurjchem-119 287 18     SPACE eurjchem-119 287 19 the the DET eurjchem-119 287 20     SPACE eurjchem-119 287 21 electron electron NOUN eurjchem-119 287 22     SPACE eurjchem-119 287 23 transfer transfer NOUN eurjchem-119 287 24     SPACE eurjchem-119 287 25 between between ADP eurjchem-119 287 26     SPACE eurjchem-119 287 27 electron‐ electron‐ PROPN eurjchem-119 287 28 donor donor PROPN eurjchem-119 287 29     SPACE eurjchem-119 287 30 ( ( PUNCT eurjchem-119 287 31 d d NOUN eurjchem-119 287 32 ) ) PUNCT eurjchem-119 287 33     SPACE eurjchem-119 287 34 and and CCONJ eurjchem-119 287 35     SPACE eurjchem-119 287 36 electron‐acceptor electron‐acceptor NOUN eurjchem-119 287 37     SPACE eurjchem-119 287 38 ( ( PUNCT eurjchem-119 287 39 a a X eurjchem-119 287 40 ) ) PUNCT eurjchem-119 287 41     SPACE eurjchem-119 287 42 moieties moiety NOUN eurjchem-119 287 43     SPACE eurjchem-119 287 44 attached attach VERB eurjchem-119 287 45     SPACE eurjchem-119 287 46 symmetrically symmetrically ADV eurjchem-119 287 47     SPACE eurjchem-119 287 48 or or CCONJ eurjchem-119 287 49     SPACE eurjchem-119 287 50 asymmetrically asymmetrically ADV eurjchem-119 287 51     SPACE eurjchem-119 287 52 to to ADP eurjchem-119 287 53     SPACE eurjchem-119 287 54 the the DET eurjchem-119 287 55     SPACE eurjchem-119 287 56 π‐conjugated π‐conjugated ADJ eurjchem-119 287 57     SPACE eurjchem-119 287 58 bridge bridge NOUN eurjchem-119 287 59 . . PUNCT eurjchem-119 287 60     SPACE eurjchem-119 288 1 the the DET eurjchem-119 288 2     SPACE eurjchem-119 288 3 fluorene fluorene NOUN eurjchem-119 288 4     SPACE eurjchem-119 288 5 fragment fragment NOUN eurjchem-119 288 6     SPACE eurjchem-119 288 7 in in ADP eurjchem-119 288 8     SPACE eurjchem-119 288 9 particular particular ADJ eurjchem-119 288 10     SPACE eurjchem-119 288 11 was be AUX eurjchem-119 288 12     SPACE eurjchem-119 288 13 found find VERB eurjchem-119 288 14     SPACE eurjchem-119 288 15 to to PART eurjchem-119 288 16     SPACE eurjchem-119 288 17 be be AUX eurjchem-119 288 18     SPACE eurjchem-119 288 19 a a DET eurjchem-119 288 20     SPACE eurjchem-119 288 21 good good ADJ eurjchem-119 288 22     SPACE eurjchem-119 288 23 example example NOUN eurjchem-119 288 24     SPACE eurjchem-119 288 25 of of ADP eurjchem-119 288 26     SPACE eurjchem-119 288 27 the the DET eurjchem-119 288 28     SPACE eurjchem-119 288 29 π‐conjugated π‐conjugated ADJ eurjchem-119 288 30     SPACE eurjchem-119 288 31 bridge bridge NOUN eurjchem-119 288 32     SPACE eurjchem-119 288 33 due due ADJ eurjchem-119 288 34     SPACE eurjchem-119 288 35 to to ADP eurjchem-119 288 36     SPACE eurjchem-119 288 37 the the DET eurjchem-119 288 38     SPACE eurjchem-119 288 39 highly highly ADV eurjchem-119 288 40     SPACE eurjchem-119 288 41 delocalized delocalize VERB eurjchem-119 288 42     SPACE eurjchem-119 288 43 π‐system π‐system ADV eurjchem-119 288 44     SPACE eurjchem-119 288 45 delocalized delocalize VERB eurjchem-119 288 46     SPACE eurjchem-119 288 47 over over ADP eurjchem-119 288 48     SPACE eurjchem-119 288 49 the the DET eurjchem-119 288 50     SPACE eurjchem-119 288 51 two two NUM eurjchem-119 288 52     SPACE eurjchem-119 288 53 benzene benzene NOUN eurjchem-119 288 54     SPACE eurjchem-119 288 55 rings ring NOUN eurjchem-119 288 56     SPACE eurjchem-119 288 57 held hold VERB eurjchem-119 288 58     SPACE eurjchem-119 288 59 together together ADV eurjchem-119 288 60     SPACE eurjchem-119 288 61 at at ADP eurjchem-119 288 62     SPACE eurjchem-119 288 63 a a DET eurjchem-119 288 64     SPACE eurjchem-119 288 65 nearly nearly ADV eurjchem-119 288 66     SPACE eurjchem-119 288 67 coplanar coplanar VERB eurjchem-119 288 68     SPACE eurjchem-119 288 69 orientation orientation NOUN eurjchem-119 288 70     SPACE eurjchem-119 288 71 by by ADP eurjchem-119 288 72     SPACE eurjchem-119 288 73 the the DET eurjchem-119 288 74     SPACE eurjchem-119 288 75 methylene methylene NOUN eurjchem-119 288 76     SPACE eurjchem-119 288 77 bridge bridge NOUN eurjchem-119 288 78     SPACE eurjchem-119 289 1 [ [ X eurjchem-119 289 2 117 117 NUM eurjchem-119 289 3 ] ] PUNCT eurjchem-119 289 4 . . PUNCT eurjchem-119 289 5     SPACE eurjchem-119 289 6 d‐π‐a d‐π‐a NOUN eurjchem-119 289 7 , , PUNCT eurjchem-119 289 8     SPACE eurjchem-119 289 9 d‐π‐d d‐π‐d NOUN eurjchem-119 289 10 , , PUNCT eurjchem-119 289 11     SPACE eurjchem-119 289 12 or or CCONJ eurjchem-119 289 13     SPACE eurjchem-119 289 14 a‐π‐a a‐π‐a NOUN eurjchem-119 289 15     SPACE eurjchem-119 289 16 molecular molecular ADJ eurjchem-119 289 17     SPACE eurjchem-119 289 18 structures structure NOUN eurjchem-119 289 19     SPACE eurjchem-119 289 20 have have AUX eurjchem-119 289 21     SPACE eurjchem-119 289 22 been be AUX eurjchem-119 289 23     SPACE eurjchem-119 289 24 proposed propose VERB eurjchem-119 289 25     SPACE eurjchem-119 289 26 and and CCONJ eurjchem-119 289 27     SPACE eurjchem-119 289 28 studied study VERB eurjchem-119 289 29     SPACE eurjchem-119 289 30 both both PRON eurjchem-119 289 31     SPACE eurjchem-119 289 32 theoretically theoretically ADV eurjchem-119 289 33     SPACE eurjchem-119 289 34 and and CCONJ eurjchem-119 289 35     SPACE eurjchem-119 289 36 experimentally experimentally ADV eurjchem-119 289 37 . . PUNCT eurjchem-119 289 38     SPACE eurjchem-119 289 39 in in ADP eurjchem-119 289 40     SPACE eurjchem-119 289 41 studies study NOUN eurjchem-119 289 42     SPACE eurjchem-119 289 43 by by ADP eurjchem-119 289 44     SPACE eurjchem-119 289 45 belfield belfield PROPN eurjchem-119 289 46     SPACE eurjchem-119 289 47 et et PROPN eurjchem-119 289 48     SPACE eurjchem-119 289 49 al al PROPN eurjchem-119 289 50 . . PROPN eurjchem-119 289 51     SPACE eurjchem-119 289 52 fluorene fluorene NOUN eurjchem-119 289 53     SPACE eurjchem-119 289 54 derivatives derivative NOUN eurjchem-119 289 55     SPACE eurjchem-119 289 56 have have AUX eurjchem-119 289 57     SPACE eurjchem-119 289 58 been be AUX eurjchem-119 289 59     SPACE eurjchem-119 289 60 extended extend VERB eurjchem-119 289 61     SPACE eurjchem-119 289 62 to to PART eurjchem-119 289 63     SPACE eurjchem-119 289 64 d‐π‐π‐a d‐π‐π‐a VERB eurjchem-119 289 65     SPACE eurjchem-119 289 66 and and CCONJ eurjchem-119 289 67     SPACE eurjchem-119 289 68 a‐π‐π‐a a‐π‐π‐a NOUN eurjchem-119 289 69     SPACE eurjchem-119 289 70 types type NOUN eurjchem-119 289 71     SPACE eurjchem-119 289 72 with with ADP eurjchem-119 289 73     SPACE eurjchem-119 289 74 the the DET eurjchem-119 289 75     SPACE eurjchem-119 289 76 aim aim NOUN eurjchem-119 289 77     SPACE eurjchem-119 289 78 of of ADP eurjchem-119 289 79     SPACE eurjchem-119 289 80 increasing increase VERB eurjchem-119 289 81     SPACE eurjchem-119 289 82 2pa 2pa ADJ eurjchem-119 289 83     SPACE eurjchem-119 289 84 absorption absorption NOUN eurjchem-119 289 85     SPACE eurjchem-119 289 86 cross‐sections cross‐section NOUN eurjchem-119 289 87     SPACE eurjchem-119 289 88 [ [ X eurjchem-119 289 89 118‐123 118‐123 NUM eurjchem-119 289 90 ] ] PUNCT eurjchem-119 289 91 . . PUNCT eurjchem-119 289 92     SPACE eurjchem-119 290 1 however however ADV eurjchem-119 290 2 , , PUNCT eurjchem-119 290 3     SPACE eurjchem-119 290 4 the the DET eurjchem-119 290 5     SPACE eurjchem-119 290 6 choice choice NOUN eurjchem-119 290 7     SPACE eurjchem-119 290 8 of of ADP eurjchem-119 290 9     SPACE eurjchem-119 290 10 functional functional ADJ eurjchem-119 290 11     SPACE eurjchem-119 290 12 groups group NOUN eurjchem-119 290 13     SPACE eurjchem-119 290 14 and and CCONJ eurjchem-119 290 15     SPACE eurjchem-119 290 16 linkages linkage NOUN eurjchem-119 290 17 , , PUNCT eurjchem-119 290 18     SPACE eurjchem-119 290 19 the the PRON eurjchem-119 290 20     SPACE eurjchem-119 290 21 most most ADJ eurjchem-119 290 22     SPACE eurjchem-119 290 23 appropriate appropriate ADJ eurjchem-119 290 24     SPACE eurjchem-119 290 25 for for ADP eurjchem-119 290 26     SPACE eurjchem-119 290 27 developing develop VERB eurjchem-119 290 28     SPACE eurjchem-119 290 29 chromophores chromophore NOUN eurjchem-119 290 30     SPACE eurjchem-119 290 31 with with ADP eurjchem-119 290 32     SPACE eurjchem-119 290 33 large large ADJ eurjchem-119 290 34     SPACE eurjchem-119 290 35 2pa 2pa ADJ eurjchem-119 290 36     SPACE eurjchem-119 290 37 characteristics characteristic NOUN eurjchem-119 290 38 , , PUNCT eurjchem-119 290 39     SPACE eurjchem-119 290 40 is be AUX eurjchem-119 290 41     SPACE eurjchem-119 290 42 still still ADV eurjchem-119 290 43     SPACE eurjchem-119 290 44 under under ADP eurjchem-119 290 45     SPACE eurjchem-119 290 46 active active ADJ eurjchem-119 290 47     SPACE eurjchem-119 290 48 investigation investigation NOUN eurjchem-119 290 49     SPACE eurjchem-119 291 1 [ [ X eurjchem-119 291 2 124‐135 124‐135 NUM eurjchem-119 291 3 ] ] X eurjchem-119 291 4 . . PUNCT eurjchem-119 291 5     SPACE eurjchem-119 291 6 in in ADP eurjchem-119 291 7     SPACE eurjchem-119 291 8 order order NOUN eurjchem-119 291 9     SPACE eurjchem-119 291 10 to to PART eurjchem-119 291 11     SPACE eurjchem-119 291 12 accelerate accelerate VERB eurjchem-119 291 13     SPACE eurjchem-119 291 14 experimental experimental ADJ eurjchem-119 291 15     SPACE eurjchem-119 291 16 efforts effort NOUN eurjchem-119 291 17     SPACE eurjchem-119 291 18 based base VERB eurjchem-119 291 19     SPACE eurjchem-119 291 20 on on ADP eurjchem-119 291 21     SPACE eurjchem-119 291 22 the the DET eurjchem-119 291 23     SPACE eurjchem-119 291 24 traditional traditional ADJ eurjchem-119 291 25     SPACE eurjchem-119 291 26 trial trial NOUN eurjchem-119 291 27     SPACE eurjchem-119 291 28 and and CCONJ eurjchem-119 291 29     SPACE eurjchem-119 291 30 error error NOUN eurjchem-119 291 31     SPACE eurjchem-119 291 32 approach approach NOUN eurjchem-119 291 33 , , PUNCT eurjchem-119 291 34     SPACE eurjchem-119 291 35 a a DET eurjchem-119 291 36     SPACE eurjchem-119 291 37 quantitative quantitative ADJ eurjchem-119 291 38     SPACE eurjchem-119 291 39 understanding understanding NOUN eurjchem-119 291 40     SPACE eurjchem-119 291 41 of of ADP eurjchem-119 291 42     SPACE eurjchem-119 291 43 the the DET eurjchem-119 291 44     SPACE eurjchem-119 291 45 trends trend NOUN eurjchem-119 291 46     SPACE eurjchem-119 291 47 in in ADP eurjchem-119 291 48     SPACE eurjchem-119 291 49 dependence dependence NOUN eurjchem-119 291 50     SPACE eurjchem-119 291 51 of of ADP eurjchem-119 291 52     SPACE eurjchem-119 291 53 the the DET eurjchem-119 291 54     SPACE eurjchem-119 291 55 2pa 2pa ADJ eurjchem-119 291 56     SPACE eurjchem-119 291 57 cross‐ cross‐ NOUN eurjchem-119 291 58 section section NOUN eurjchem-119 291 59     SPACE eurjchem-119 291 60 on on ADP eurjchem-119 291 61     SPACE eurjchem-119 291 62 a a DET eurjchem-119 291 63     SPACE eurjchem-119 291 64 molecular molecular ADJ eurjchem-119 291 65     SPACE eurjchem-119 291 66 structure structure NOUN eurjchem-119 291 67     SPACE eurjchem-119 291 68 would would AUX eurjchem-119 291 69     SPACE eurjchem-119 291 70 be be AUX eurjchem-119 291 71     SPACE eurjchem-119 291 72 clearly clearly ADV eurjchem-119 291 73     SPACE eurjchem-119 291 74 beneficial beneficial ADJ eurjchem-119 291 75 . . PUNCT eurjchem-119 291 76     SPACE eurjchem-119 291 77 two two NUM eurjchem-119 291 78     SPACE eurjchem-119 291 79 major major ADJ eurjchem-119 291 80     SPACE eurjchem-119 291 81 approaches approach NOUN eurjchem-119 291 82     SPACE eurjchem-119 291 83 have have AUX eurjchem-119 291 84     SPACE eurjchem-119 291 85 been be AUX eurjchem-119 291 86     SPACE eurjchem-119 291 87 used use VERB eurjchem-119 291 88     SPACE eurjchem-119 291 89 to to PART eurjchem-119 291 90     SPACE eurjchem-119 291 91 accomplish accomplish VERB eurjchem-119 291 92     SPACE eurjchem-119 291 93 that that SCONJ eurjchem-119 291 94     SPACE eurjchem-119 291 95 goal goal NOUN eurjchem-119 291 96 . . PUNCT eurjchem-119 291 97     SPACE eurjchem-119 291 98 the the DET eurjchem-119 291 99     SPACE eurjchem-119 291 100 first first ADJ eurjchem-119 291 101     SPACE eurjchem-119 291 102 one one NOUN eurjchem-119 291 103     SPACE eurjchem-119 291 104 is be AUX eurjchem-119 291 105     SPACE eurjchem-119 291 106 based base VERB eurjchem-119 291 107     SPACE eurjchem-119 291 108 on on ADP eurjchem-119 291 109     SPACE eurjchem-119 291 110 essential essential ADJ eurjchem-119 291 111     SPACE eurjchem-119 291 112 state state NOUN eurjchem-119 291 113     SPACE eurjchem-119 291 114 models model NOUN eurjchem-119 291 115     SPACE eurjchem-119 291 116 ( ( PUNCT eurjchem-119 291 117 three‐state three‐state PROPN eurjchem-119 291 118 , , PUNCT eurjchem-119 291 119     SPACE eurjchem-119 291 120 four‐state four‐state ADJ eurjchem-119 291 121 , , PUNCT eurjchem-119 291 122     SPACE eurjchem-119 291 123 etc etc X eurjchem-119 291 124 . . X eurjchem-119 291 125 ) ) PUNCT eurjchem-119 291 126 . . PUNCT eurjchem-119 291 127     SPACE eurjchem-119 292 1 parameters parameter NOUN eurjchem-119 292 2     SPACE eurjchem-119 292 3 of of ADP eurjchem-119 292 4     SPACE eurjchem-119 292 5 these these DET eurjchem-119 292 6     SPACE eurjchem-119 292 7 models model NOUN eurjchem-119 292 8     SPACE eurjchem-119 292 9 ( ( PUNCT eurjchem-119 292 10 such such ADJ eurjchem-119 292 11     SPACE eurjchem-119 292 12 as as ADP eurjchem-119 292 13     SPACE eurjchem-119 292 14 excitation excitation NOUN eurjchem-119 292 15     SPACE eurjchem-119 292 16 energies energy NOUN eurjchem-119 292 17     SPACE eurjchem-119 292 18 and and CCONJ eurjchem-119 292 19     SPACE eurjchem-119 292 20 transition transition NOUN eurjchem-119 292 21     SPACE eurjchem-119 292 22 dipoles dipole NOUN eurjchem-119 292 23 ) ) PUNCT eurjchem-119 292 24     SPACE eurjchem-119 292 25 are be AUX eurjchem-119 292 26     SPACE eurjchem-119 292 27 adjusted adjust VERB eurjchem-119 292 28     SPACE eurjchem-119 292 29 to to ADP eurjchem-119 292 30     SPACE eurjchem-119 292 31 fit fit VERB eurjchem-119 292 32     SPACE eurjchem-119 292 33 experimental experimental ADJ eurjchem-119 292 34     SPACE eurjchem-119 292 35 data datum NOUN eurjchem-119 292 36 . . PUNCT eurjchem-119 292 37     SPACE eurjchem-119 293 1 these these DET eurjchem-119 293 2     SPACE eurjchem-119 293 3 parameters parameter NOUN eurjchem-119 293 4     SPACE eurjchem-119 293 5 are be AUX eurjchem-119 293 6     SPACE eurjchem-119 293 7 then then ADV eurjchem-119 293 8     SPACE eurjchem-119 293 9 correlated correlate VERB eurjchem-119 293 10     SPACE eurjchem-119 293 11 with with ADP eurjchem-119 293 12     SPACE eurjchem-119 293 13 details detail NOUN eurjchem-119 293 14     SPACE eurjchem-119 293 15 of of ADP eurjchem-119 293 16     SPACE eurjchem-119 293 17 the the DET eurjchem-119 293 18     SPACE eurjchem-119 293 19 molecular molecular ADJ eurjchem-119 293 20     SPACE eurjchem-119 293 21 structure structure NOUN eurjchem-119 293 22     SPACE eurjchem-119 293 23 ( ( PUNCT eurjchem-119 293 24 π‐conjugated π‐conjugate VERB eurjchem-119 293 25     SPACE eurjchem-119 293 26 chain chain NOUN eurjchem-119 293 27     SPACE eurjchem-119 293 28 lengths length NOUN eurjchem-119 293 29 , , PUNCT eurjchem-119 293 30     SPACE eurjchem-119 293 31 donor donor NOUN eurjchem-119 293 32 / / SYM eurjchem-119 293 33 acceptor acceptor NOUN eurjchem-119 293 34     SPACE eurjchem-119 293 35 strengths strength NOUN eurjchem-119 293 36 , , PUNCT eurjchem-119 293 37     SPACE eurjchem-119 293 38 etc etc X eurjchem-119 293 39 . . X eurjchem-119 293 40 ) ) PUNCT eurjchem-119 293 41 . . PUNCT eurjchem-119 293 42     SPACE eurjchem-119 294 1 another another DET eurjchem-119 294 2     SPACE eurjchem-119 294 3 approach approach NOUN eurjchem-119 294 4     SPACE eurjchem-119 294 5 consists consist VERB eurjchem-119 294 6     SPACE eurjchem-119 294 7 of of ADP eurjchem-119 294 8     SPACE eurjchem-119 294 9 quantitative quantitative ADJ eurjchem-119 294 10     SPACE eurjchem-119 294 11 prediction prediction NOUN eurjchem-119 294 12     SPACE eurjchem-119 294 13 of of ADP eurjchem-119 294 14     SPACE eurjchem-119 294 15 2pa 2pa ADJ eurjchem-119 294 16     SPACE eurjchem-119 294 17 cross‐sections cross‐section NOUN eurjchem-119 294 18     SPACE eurjchem-119 294 19 at at ADP eurjchem-119 294 20     SPACE eurjchem-119 294 21 a a DET eurjchem-119 294 22     SPACE eurjchem-119 294 23 chosen choose VERB eurjchem-119 294 24     SPACE eurjchem-119 294 25 level level NOUN eurjchem-119 294 26     SPACE eurjchem-119 294 27 of of ADP eurjchem-119 294 28     SPACE eurjchem-119 294 29 theory theory NOUN eurjchem-119 294 30 , , PUNCT eurjchem-119 294 31     SPACE eurjchem-119 294 32 followed follow VERB eurjchem-119 294 33     SPACE eurjchem-119 294 34 by by ADP eurjchem-119 294 35     SPACE eurjchem-119 294 36 analysis analysis NOUN eurjchem-119 294 37     SPACE eurjchem-119 294 38 of of ADP eurjchem-119 294 39     SPACE eurjchem-119 294 40 the the DET eurjchem-119 294 41     SPACE eurjchem-119 294 42 physical physical ADJ eurjchem-119 294 43     SPACE eurjchem-119 294 44 principles principle NOUN eurjchem-119 294 45     SPACE eurjchem-119 294 46 of of ADP eurjchem-119 294 47     SPACE eurjchem-119 294 48 the the DET eurjchem-119 294 49     SPACE eurjchem-119 294 50 major major ADJ eurjchem-119 294 51     SPACE eurjchem-119 294 52 contributions contribution NOUN eurjchem-119 294 53     SPACE eurjchem-119 294 54 into into ADP eurjchem-119 294 55     SPACE eurjchem-119 294 56 this this DET eurjchem-119 294 57     SPACE eurjchem-119 294 58 property property NOUN eurjchem-119 294 59 . . PUNCT eurjchem-119 294 60     SPACE eurjchem-119 295 1 the the DET eurjchem-119 295 2     SPACE eurjchem-119 295 3 levels level NOUN eurjchem-119 295 4     SPACE eurjchem-119 295 5 of of ADP eurjchem-119 295 6     SPACE eurjchem-119 295 7 theory theory NOUN eurjchem-119 295 8 , , PUNCT eurjchem-119 295 9     SPACE eurjchem-119 295 10 used use VERB eurjchem-119 295 11     SPACE eurjchem-119 295 12 for for ADP eurjchem-119 295 13     SPACE eurjchem-119 295 14 2pa 2pa ADJ eurjchem-119 295 15     SPACE eurjchem-119 295 16 predictions prediction NOUN eurjchem-119 295 17     SPACE eurjchem-119 295 18 cover cover VERB eurjchem-119 295 19     SPACE eurjchem-119 295 20 a a DET eurjchem-119 295 21     SPACE eurjchem-119 295 22 wide wide ADJ eurjchem-119 295 23     SPACE eurjchem-119 295 24 range range NOUN eurjchem-119 295 25 . . PUNCT eurjchem-119 295 26     SPACE eurjchem-119 296 1 in in ADP eurjchem-119 296 2     SPACE eurjchem-119 296 3 recent recent ADJ eurjchem-119 296 4     SPACE eurjchem-119 296 5 quantum quantum NOUN eurjchem-119 296 6     SPACE eurjchem-119 296 7 chemical chemical NOUN eurjchem-119 296 8     SPACE eurjchem-119 296 9 calculations calculation NOUN eurjchem-119 296 10     SPACE eurjchem-119 296 11 performed perform VERB eurjchem-119 296 12     SPACE eurjchem-119 296 13 on on ADP eurjchem-119 296 14     SPACE eurjchem-119 296 15 conjugated conjugated ADJ eurjchem-119 296 16     SPACE eurjchem-119 296 17 chromophores chromophore NOUN eurjchem-119 296 18     SPACE eurjchem-119 296 19 have have AUX eurjchem-119 296 20     SPACE eurjchem-119 296 21 shown show VERB eurjchem-119 296 22     SPACE eurjchem-119 296 23 that that SCONJ eurjchem-119 296 24     SPACE eurjchem-119 296 25 a a DET eurjchem-119 296 26     SPACE eurjchem-119 296 27 substantial substantial ADJ eurjchem-119 296 28     SPACE eurjchem-119 296 29 symmetric symmetric ADJ eurjchem-119 296 30     SPACE eurjchem-119 296 31 charge charge NOUN eurjchem-119 296 32     SPACE eurjchem-119 296 33 redistribution redistribution NOUN eurjchem-119 296 34     SPACE eurjchem-119 296 35 that that PRON eurjchem-119 296 36     SPACE eurjchem-119 296 37 occurs occur VERB eurjchem-119 296 38     SPACE eurjchem-119 296 39 upon upon SCONJ eurjchem-119 296 40     SPACE eurjchem-119 296 41 excitation excitation NOUN eurjchem-119 296 42     SPACE eurjchem-119 296 43 may may AUX eurjchem-119 296 44     SPACE eurjchem-119 296 45 account account VERB eurjchem-119 296 46     SPACE eurjchem-119 296 47 for for ADP eurjchem-119 296 48     SPACE eurjchem-119 296 49 a a DET eurjchem-119 296 50     SPACE eurjchem-119 296 51 heightened heighten VERB eurjchem-119 296 52     SPACE eurjchem-119 296 53 sensitivity sensitivity NOUN eurjchem-119 296 54     SPACE eurjchem-119 296 55 to to ADP eurjchem-119 296 56     SPACE eurjchem-119 296 57 2pa 2pa ADJ eurjchem-119 296 58     SPACE eurjchem-119 296 59 events event NOUN eurjchem-119 296 60     SPACE eurjchem-119 296 61 [ [ X eurjchem-119 296 62 118 118 NUM eurjchem-119 296 63 ] ] PUNCT eurjchem-119 296 64 . . PUNCT eurjchem-119 296 65     SPACE eurjchem-119 296 66 in in ADP eurjchem-119 296 67     SPACE eurjchem-119 296 68 their their PRON eurjchem-119 296 69     SPACE eurjchem-119 296 70 work work NOUN eurjchem-119 296 71     SPACE eurjchem-119 296 72 bredas breda VERB eurjchem-119 296 73     SPACE eurjchem-119 296 74 et et NOUN eurjchem-119 296 75     SPACE eurjchem-119 296 76 al al PROPN eurjchem-119 296 77 . . PROPN eurjchem-119 296 78     SPACE eurjchem-119 296 79 established establish VERB eurjchem-119 296 80     SPACE eurjchem-119 296 81 good good ADJ eurjchem-119 296 82     SPACE eurjchem-119 296 83 agreement agreement NOUN eurjchem-119 296 84     SPACE eurjchem-119 296 85 between between ADP eurjchem-119 296 86     SPACE eurjchem-119 296 87 the the DET eurjchem-119 296 88     SPACE eurjchem-119 296 89 peak peak NOUN eurjchem-119 296 90     SPACE eurjchem-119 296 91 values value NOUN eurjchem-119 296 92     SPACE eurjchem-119 296 93 of of ADP eurjchem-119 296 94     SPACE eurjchem-119 296 95 2pa 2pa ADJ eurjchem-119 296 96     SPACE eurjchem-119 296 97 cross‐sections cross‐section NOUN eurjchem-119 296 98     SPACE eurjchem-119 296 99 measured measure VERB eurjchem-119 296 100     SPACE eurjchem-119 296 101 with with ADP eurjchem-119 296 102     SPACE eurjchem-119 296 103 femto‐second femto‐second NOUN eurjchem-119 296 104     SPACE eurjchem-119 296 105 pulses pulse NOUN eurjchem-119 296 106     SPACE eurjchem-119 296 107 and and CCONJ eurjchem-119 296 108     SPACE eurjchem-119 296 109 those those PRON eurjchem-119 296 110     SPACE eurjchem-119 296 111 calculated calculate VERB eurjchem-119 296 112     SPACE eurjchem-119 296 113 with with ADP eurjchem-119 296 114     SPACE eurjchem-119 296 115 the the DET eurjchem-119 296 116     SPACE eurjchem-119 296 117 semi‐ semi‐ NOUN eurjchem-119 296 118 empirical empirical ADJ eurjchem-119 296 119     SPACE eurjchem-119 296 120 intermediate intermediate ADJ eurjchem-119 296 121     SPACE eurjchem-119 296 122 neglect neglect NOUN eurjchem-119 296 123     SPACE eurjchem-119 296 124 of of ADP eurjchem-119 296 125     SPACE eurjchem-119 296 126 differential differential ADJ eurjchem-119 296 127     SPACE eurjchem-119 296 128 overlap overlap NOUN eurjchem-119 296 129     SPACE eurjchem-119 296 130 hamiltonian hamiltonian NOUN eurjchem-119 296 131     SPACE eurjchem-119 296 132 with with ADP eurjchem-119 296 133     SPACE eurjchem-119 296 134 multi‐reference multi‐reference NOUN eurjchem-119 296 135     SPACE eurjchem-119 296 136 double‐configuration double‐configuration NOUN eurjchem-119 296 137     SPACE eurjchem-119 296 138 interaction interaction NOUN eurjchem-119 296 139     SPACE eurjchem-119 296 140 ( ( PUNCT eurjchem-119 296 141 indo‐mrd‐ci indo‐mrd‐ci NUM eurjchem-119 296 142 ) ) PUNCT eurjchem-119 296 143     SPACE eurjchem-119 296 144 scheme scheme NOUN eurjchem-119 296 145     SPACE eurjchem-119 296 146 based base VERB eurjchem-119 296 147     SPACE eurjchem-119 296 148 methods method NOUN eurjchem-119 296 149 . . PUNCT eurjchem-119 296 150     SPACE eurjchem-119 297 1 aside aside ADV eurjchem-119 297 2     SPACE eurjchem-119 297 3 from from ADP eurjchem-119 297 4     SPACE eurjchem-119 297 5 the the DET eurjchem-119 297 6     SPACE eurjchem-119 297 7 donor‐acceptor donor‐acceptor NOUN eurjchem-119 297 8     SPACE eurjchem-119 297 9 configuration configuration NOUN eurjchem-119 297 10     SPACE eurjchem-119 297 11 of of ADP eurjchem-119 297 12     SPACE eurjchem-119 297 13 2pa 2pa ADJ eurjchem-119 297 14     SPACE eurjchem-119 297 15 active active ADJ eurjchem-119 297 16     SPACE eurjchem-119 297 17 chromophores chromophore NOUN eurjchem-119 297 18 , , PUNCT eurjchem-119 297 19     SPACE eurjchem-119 297 20 it it PRON eurjchem-119 297 21     SPACE eurjchem-119 297 22 was be AUX eurjchem-119 297 23     SPACE eurjchem-119 297 24 also also ADV eurjchem-119 297 25     SPACE eurjchem-119 297 26 established establish VERB eurjchem-119 297 27     SPACE eurjchem-119 297 28 by by ADP eurjchem-119 297 29     SPACE eurjchem-119 297 30 bredas breda NOUN eurjchem-119 297 31     SPACE eurjchem-119 297 32 et et NOUN eurjchem-119 297 33     SPACE eurjchem-119 297 34 al al PROPN eurjchem-119 297 35 . . PROPN eurjchem-119 297 36     SPACE eurjchem-119 297 37 that that SCONJ eurjchem-119 297 38     SPACE eurjchem-119 297 39 increasing increase VERB eurjchem-119 297 40     SPACE eurjchem-119 297 41 the the DET eurjchem-119 297 42     SPACE eurjchem-119 297 43 length length NOUN eurjchem-119 297 44     SPACE eurjchem-119 297 45 and and CCONJ eurjchem-119 297 46     SPACE eurjchem-119 297 47 charge charge NOUN eurjchem-119 297 48     SPACE eurjchem-119 297 49 transfer transfer NOUN eurjchem-119 297 50     SPACE eurjchem-119 297 51 of of ADP eurjchem-119 297 52     SPACE eurjchem-119 297 53 the the DET eurjchem-119 297 54     SPACE eurjchem-119 297 55 molecules molecule NOUN eurjchem-119 297 56     SPACE eurjchem-119 297 57 results result VERB eurjchem-119 297 58     SPACE eurjchem-119 297 59 in in ADP eurjchem-119 297 60     SPACE eurjchem-119 297 61 an an DET eurjchem-119 297 62     SPACE eurjchem-119 297 63 increase increase NOUN eurjchem-119 297 64     SPACE eurjchem-119 297 65 in in ADP eurjchem-119 297 66     SPACE eurjchem-119 297 67 2pa 2pa ADJ eurjchem-119 297 68     SPACE eurjchem-119 297 69 cross‐sections cross‐section NOUN eurjchem-119 297 70     SPACE eurjchem-119 297 71 and and CCONJ eurjchem-119 297 72     SPACE eurjchem-119 297 73 may may AUX eurjchem-119 297 74     SPACE eurjchem-119 297 75 also also ADV eurjchem-119 297 76     SPACE eurjchem-119 297 77 result result VERB eurjchem-119 297 78     SPACE eurjchem-119 297 79 in in ADP eurjchem-119 297 80     SPACE eurjchem-119 297 81 a a DET eurjchem-119 297 82     SPACE eurjchem-119 297 83 significant significant ADJ eurjchem-119 297 84     SPACE eurjchem-119 297 85 shift shift NOUN eurjchem-119 297 86     SPACE eurjchem-119 297 87 of of ADP eurjchem-119 297 88     SPACE eurjchem-119 297 89 2pa 2pa NOUN eurjchem-119 297 90     SPACE eurjchem-119 297 91 to to PART eurjchem-119 297 92     SPACE eurjchem-119 297 93 longer long ADJ eurjchem-119 297 94     SPACE eurjchem-119 297 95 wavelengths wavelength NOUN eurjchem-119 297 96     SPACE eurjchem-119 298 1 [ [ X eurjchem-119 298 2 118 118 NUM eurjchem-119 298 3 ] ] PUNCT eurjchem-119 298 4 . . PUNCT eurjchem-119 298 5     SPACE eurjchem-119 298 6 in in ADP eurjchem-119 298 7     SPACE eurjchem-119 298 8 another another DET eurjchem-119 298 9       SPACE eurjchem-119 298 10 150 150 NUM eurjchem-119 298 11     SPACE eurjchem-119 298 12 masunov masunov NOUN eurjchem-119 298 13     SPACE eurjchem-119 298 14 and and CCONJ eurjchem-119 298 15     SPACE eurjchem-119 298 16 mikhailov mikhailov PROPN eurjchem-119 298 17     SPACE eurjchem-119 298 18 / / SYM eurjchem-119 298 19     SPACE eurjchem-119 298 20 european european ADJ eurjchem-119 298 21     SPACE eurjchem-119 298 22 journal journal NOUN eurjchem-119 298 23     SPACE eurjchem-119 298 24 of of ADP eurjchem-119 298 25     SPACE eurjchem-119 298 26 chemistry chemistry NOUN eurjchem-119 298 27     SPACE eurjchem-119 298 28 1 1 NUM eurjchem-119 298 29     SPACE eurjchem-119 298 30 ( ( PUNCT eurjchem-119 298 31 2 2 NUM eurjchem-119 298 32 ) ) PUNCT eurjchem-119 298 33     SPACE eurjchem-119 298 34 ( ( PUNCT eurjchem-119 298 35 2010 2010 NUM eurjchem-119 298 36 ) ) PUNCT eurjchem-119 298 37     SPACE eurjchem-119 298 38 142­161 142­161 NUM eurjchem-119 298 39             SPACE eurjchem-119 298 40 table table NOUN eurjchem-119 298 41     SPACE eurjchem-119 298 42 2 2 NUM eurjchem-119 298 43 . . PUNCT eurjchem-119 298 44     SPACE eurjchem-119 298 45 excitation excitation NOUN eurjchem-119 298 46     SPACE eurjchem-119 298 47 energies energy NOUN eurjchem-119 298 48     SPACE eurjchem-119 298 49 ∆e ∆e PROPN eurjchem-119 298 50     SPACE eurjchem-119 298 51 ( ( PUNCT eurjchem-119 298 52 ev ev PROPN eurjchem-119 298 53 ) ) PUNCT eurjchem-119 298 54 , , PUNCT eurjchem-119 298 55     SPACE eurjchem-119 298 56 permanent permanent ADJ eurjchem-119 298 57     SPACE eurjchem-119 298 58 dipole dipole NOUN eurjchem-119 298 59     SPACE eurjchem-119 298 60 moments moment NOUN eurjchem-119 298 61 , , PUNCT eurjchem-119 298 62     SPACE eurjchem-119 298 63 and and CCONJ eurjchem-119 298 64     SPACE eurjchem-119 298 65 leading lead VERB eurjchem-119 298 66     SPACE eurjchem-119 298 67 electronic electronic ADJ eurjchem-119 298 68     SPACE eurjchem-119 298 69 configurations configuration NOUN eurjchem-119 298 70     SPACE eurjchem-119 298 71 for for ADP eurjchem-119 298 72     SPACE eurjchem-119 298 73 the the DET eurjchem-119 298 74     SPACE eurjchem-119 298 75 lowest low ADJ eurjchem-119 298 76     SPACE eurjchem-119 298 77 excited excited ADJ eurjchem-119 298 78     SPACE eurjchem-119 298 79 states state NOUN eurjchem-119 298 80     SPACE eurjchem-119 298 81 of of ADP eurjchem-119 298 82     SPACE eurjchem-119 298 83 para‐nitroaniline para‐nitroaniline NOUN eurjchem-119 298 84     SPACE eurjchem-119 298 85 at at ADP eurjchem-119 298 86     SPACE eurjchem-119 298 87 the the DET eurjchem-119 298 88     SPACE eurjchem-119 298 89 eom‐ccsd eom‐ccsd NOUN eurjchem-119 298 90     SPACE eurjchem-119 298 91 theory theory NOUN eurjchem-119 298 92     SPACE eurjchem-119 298 93 level level NOUN eurjchem-119 298 94     SPACE eurjchem-119 298 95 and and CCONJ eurjchem-119 298 96     SPACE eurjchem-119 298 97 four four NUM eurjchem-119 298 98     SPACE eurjchem-119 298 99 formalisms formalism NOUN eurjchem-119 298 100     SPACE eurjchem-119 298 101 at at ADP eurjchem-119 298 102     SPACE eurjchem-119 298 103 the the DET eurjchem-119 298 104     SPACE eurjchem-119 298 105 td‐dft td‐dft NOUN eurjchem-119 298 106     SPACE eurjchem-119 298 107 level level NOUN eurjchem-119 298 108 . . PUNCT eurjchem-119 298 109     SPACE eurjchem-119 299 1 the the DET eurjchem-119 299 2     SPACE eurjchem-119 299 3 % % NOUN eurjchem-119 299 4     SPACE eurjchem-119 299 5 of of ADP eurjchem-119 299 6     SPACE eurjchem-119 299 7 the the DET eurjchem-119 299 8     SPACE eurjchem-119 299 9 double double ADJ eurjchem-119 299 10     SPACE eurjchem-119 299 11 excited excited ADJ eurjchem-119 299 12     SPACE eurjchem-119 299 13 character character NOUN eurjchem-119 299 14     SPACE eurjchem-119 299 15 is be AUX eurjchem-119 299 16     SPACE eurjchem-119 299 17 reported report VERB eurjchem-119 299 18     SPACE eurjchem-119 299 19 for for ADP eurjchem-119 299 20     SPACE eurjchem-119 299 21 eom‐ccsd eom‐ccsd NOUN eurjchem-119 299 22     SPACE eurjchem-119 299 23 states state NOUN eurjchem-119 299 24     SPACE eurjchem-119 299 25 and and CCONJ eurjchem-119 299 26     SPACE eurjchem-119 299 27 the the DET eurjchem-119 299 28     SPACE eurjchem-119 299 29 numbers number NOUN eurjchem-119 299 30     SPACE eurjchem-119 299 31 of of ADP eurjchem-119 299 32     SPACE eurjchem-119 299 33 the the DET eurjchem-119 299 34     SPACE eurjchem-119 299 35 excited excited ADJ eurjchem-119 299 36     SPACE eurjchem-119 299 37 state state NOUN eurjchem-119 299 38     SPACE eurjchem-119 299 39 in in SCONJ eurjchem-119 299 40     SPACE eurjchem-119 299 41 each each DET eurjchem-119 299 42     SPACE eurjchem-119 299 43 symmetry symmetry NOUN eurjchem-119 299 44     SPACE eurjchem-119 299 45 species specie NOUN eurjchem-119 299 46     SPACE eurjchem-119 299 47 are be AUX eurjchem-119 299 48     SPACE eurjchem-119 299 49 reported report VERB eurjchem-119 299 50     SPACE eurjchem-119 299 51 for for ADP eurjchem-119 299 52     SPACE eurjchem-119 299 53 td‐dft td‐dft NOUN eurjchem-119 299 54     SPACE eurjchem-119 299 55 calculations calculation NOUN eurjchem-119 299 56 . . PUNCT eurjchem-119 299 57     SPACE eurjchem-119 300 1 the the DET eurjchem-119 300 2     SPACE eurjchem-119 300 3 ground ground NOUN eurjchem-119 300 4     SPACE eurjchem-119 300 5 state state NOUN eurjchem-119 300 6     SPACE eurjchem-119 300 7 dipole dipole NOUN eurjchem-119 300 8     SPACE eurjchem-119 300 9 moment moment NOUN eurjchem-119 300 10     SPACE eurjchem-119 300 11 is be AUX eurjchem-119 300 12     SPACE eurjchem-119 300 13 calculated calculate VERB eurjchem-119 300 14     SPACE eurjchem-119 300 15 to to PART eurjchem-119 300 16     SPACE eurjchem-119 300 17 be be AUX eurjchem-119 300 18     SPACE eurjchem-119 300 19 2.66 2.66 NUM eurjchem-119 300 20     SPACE eurjchem-119 300 21 and and CCONJ eurjchem-119 300 22     SPACE eurjchem-119 300 23 2.86 2.86 NUM eurjchem-119 300 24     SPACE eurjchem-119 300 25 a.u a.u PROPN eurjchem-119 300 26 . . PROPN eurjchem-119 300 27     SPACE eurjchem-119 300 28 at at ADP eurjchem-119 300 29     SPACE eurjchem-119 300 30 ccsd ccsd PROPN eurjchem-119 300 31     SPACE eurjchem-119 300 32 and and CCONJ eurjchem-119 300 33     SPACE eurjchem-119 300 34 dft dft NOUN eurjchem-119 300 35     SPACE eurjchem-119 300 36 levels level NOUN eurjchem-119 300 37     SPACE eurjchem-119 300 38 of of ADP eurjchem-119 300 39     SPACE eurjchem-119 300 40 theory theory NOUN eurjchem-119 300 41 , , PUNCT eurjchem-119 300 42     SPACE eurjchem-119 300 43 respectively respectively ADV eurjchem-119 300 44 . . PUNCT eurjchem-119 300 45     SPACE eurjchem-119 300 46 symmetry symmetry PROPN eurjchem-119 300 47     SPACE eurjchem-119 300 48 eom­ccsd eom­ccsd PROPN eurjchem-119 300 49     SPACE eurjchem-119 300 50 ∆e ∆e PROPN eurjchem-119 300 51 , , PUNCT eurjchem-119 300 52     SPACE eurjchem-119 300 53 ev ev ADP eurjchem-119 300 54     SPACE eurjchem-119 300 55 configurations configuration NOUN eurjchem-119 300 56     SPACE eurjchem-119 300 57 % % NOUN eurjchem-119 300 58 d d NOUN eurjchem-119 300 59         SPACE eurjchem-119 300 60 μ μ NUM eurjchem-119 300 61 , , PUNCT eurjchem-119 300 62     SPACE eurjchem-119 300 63 a.u a.u PROPN eurjchem-119 300 64 . . PROPN eurjchem-119 300 65         SPACE eurjchem-119 300 66 a1 a1 PROPN eurjchem-119 300 67     SPACE eurjchem-119 300 68 ( ( PUNCT eurjchem-119 300 69 1 1 NUM eurjchem-119 300 70 ) ) PUNCT eurjchem-119 300 71     SPACE eurjchem-119 300 72 4.92 4.92 NUM eurjchem-119 300 73     SPACE eurjchem-119 300 74 ( ( PUNCT eurjchem-119 300 75 1(3)‐1'(3))+(2(4)2(4)‐1'(3)1'(3))‐(1(3)1(3)‐1'(3)1'(3))‐(1(3)1(4)‐1'(4)1'(3 1(3)‐1'(3))+(2(4)2(4)‐1'(3)1'(3))‐(1(3)1(3)‐1'(3)1'(3))‐(1(3)1(4)‐1'(4)1'(3 NUM eurjchem-119 300 76 ) ) PUNCT eurjchem-119 300 77 ) ) PUNCT eurjchem-119 300 78 0.9 0.9 NUM eurjchem-119 300 79     SPACE eurjchem-119 300 80 5.65 5.65 NUM eurjchem-119 300 81 6.99 6.99 NUM eurjchem-119 300 82     SPACE eurjchem-119 300 83 ( ( PUNCT eurjchem-119 300 84 1(3)‐2'(3))+(1(4)‐1'(4))‐(1(3)1(3)‐1'(3)1'(3 1(3)‐2'(3))+(1(4)‐1'(4))‐(1(3)1(3)‐1'(3)1'(3 NUM eurjchem-119 300 85 ) ) PUNCT eurjchem-119 300 86 ) ) PUNCT eurjchem-119 300 87 0.3 0.3 NUM eurjchem-119 300 88     SPACE eurjchem-119 300 89 4.64 4.64 NUM eurjchem-119 300 90 7.48 7.48 NUM eurjchem-119 300 91     SPACE eurjchem-119 300 92 ( ( PUNCT eurjchem-119 300 93 1(4)‐1'(4))‐(1(3)1(3)‐1'(4)1'(4))+(3(3)1(3)‐1'(4)1'(4 1(4)‐1'(4))‐(1(3)1(3)‐1'(4)1'(4))+(3(3)1(3)‐1'(4)1'(4 NUM eurjchem-119 300 94 ) ) PUNCT eurjchem-119 300 95 ) ) PUNCT eurjchem-119 300 96 1.0 1.0 NUM eurjchem-119 300 97     SPACE eurjchem-119 300 98 3.22 3.22 NUM eurjchem-119 300 99 8.08 8.08 NUM eurjchem-119 300 100     SPACE eurjchem-119 300 101 ( ( PUNCT eurjchem-119 300 102 2(3)‐1'(3))+(1(3)‐2'(3))‐(1(3)1(3)‐1'(3)1'(3 2(3)‐1'(3))+(1(3)‐2'(3))‐(1(3)1(3)‐1'(3)1'(3 NUM eurjchem-119 300 103 ) ) PUNCT eurjchem-119 300 104 ) ) PUNCT eurjchem-119 300 105 2.3 2.3 NUM eurjchem-119 300 106     SPACE eurjchem-119 300 107 4.60 4.60 NUM eurjchem-119 300 108 8.42 8.42 NUM eurjchem-119 300 109     SPACE eurjchem-119 300 110 ( ( PUNCT eurjchem-119 300 111 2(4)‐1'(4))+(1(3)2(4)‐1'(3)1'(4 2(4)‐1'(4))+(1(3)2(4)‐1'(3)1'(4 NUM eurjchem-119 300 112 ) ) PUNCT eurjchem-119 300 113 ) ) PUNCT eurjchem-119 300 114 1.5 1.5 NUM eurjchem-119 300 115     SPACE eurjchem-119 300 116 ‐1.59 ‐1.59 NUM eurjchem-119 300 117 b2 b2 NOUN eurjchem-119 300 118     SPACE eurjchem-119 300 119 ( ( PUNCT eurjchem-119 300 120 2 2 NUM eurjchem-119 300 121 ) ) PUNCT eurjchem-119 300 122     SPACE eurjchem-119 300 123 4.74 4.74 NUM eurjchem-119 300 124     SPACE eurjchem-119 300 125 ( ( PUNCT eurjchem-119 300 126 1(3)‐1'(4))+(1(4)‐1'(3))‐(1(3)1(3)‐3'(3)1'(4 1(3)‐1'(4))+(1(4)‐1'(3))‐(1(3)1(3)‐3'(3)1'(4 NUM eurjchem-119 300 127 ) ) PUNCT eurjchem-119 300 128 ) ) PUNCT eurjchem-119 300 129 0.3 0.3 NUM eurjchem-119 300 130     SPACE eurjchem-119 300 131 3.25 3.25 NUM eurjchem-119 300 132 6.31 6.31 NUM eurjchem-119 300 133     SPACE eurjchem-119 300 134 ( ( PUNCT eurjchem-119 300 135 1(4)‐1'(3))‐(2(4)‐1'(3))‐(1(3)‐1'(4))+(1(3)2(4)‐1'(3)1'(3 1(4)‐1'(3))‐(2(4)‐1'(3))‐(1(3)‐1'(4))+(1(3)2(4)‐1'(3)1'(3 NOUN eurjchem-119 300 136 ) ) PUNCT eurjchem-119 300 137 ) ) PUNCT eurjchem-119 300 138 0.3 0.3 NUM eurjchem-119 300 139     SPACE eurjchem-119 300 140 4.03 4.03 NUM eurjchem-119 300 141 6.81 6.81 NUM eurjchem-119 300 142     SPACE eurjchem-119 300 143 ( ( PUNCT eurjchem-119 300 144 2(4)‐1'(3))+(1(4)‐1'(3))‐(1(3)2(4)‐1'(3)1'(3 2(4)‐1'(3))+(1(4)‐1'(3))‐(1(3)2(4)‐1'(3)1'(3 NUM eurjchem-119 300 145 ) ) PUNCT eurjchem-119 300 146 ) ) PUNCT eurjchem-119 300 147 1.6 1.6 NUM eurjchem-119 300 148     SPACE eurjchem-119 300 149 2.49 2.49 NUM eurjchem-119 300 150 8.33 8.33 NUM eurjchem-119 300 151     SPACE eurjchem-119 300 152 ( ( PUNCT eurjchem-119 300 153 2(3)‐1'(4))+(1(4)‐2'(3))‐(1(3)1(4)‐1'(4)1'(4 2(3)‐1'(4))+(1(4)‐2'(3))‐(1(3)1(4)‐1'(4)1'(4 NUM eurjchem-119 300 154 ) ) PUNCT eurjchem-119 300 155 ) ) PUNCT eurjchem-119 300 156 0.3 0.3 NUM eurjchem-119 300 157     SPACE eurjchem-119 300 158 5.04 5.04 NUM eurjchem-119 300 159 8.83 8.83 NUM eurjchem-119 300 160     SPACE eurjchem-119 300 161 ( ( PUNCT eurjchem-119 300 162 1(4)‐2'(3))‐(2(3)‐1'(4))+(1(3)1(4)‐1'(4)1'(4 1(4)‐2'(3))‐(2(3)‐1'(4))+(1(3)1(4)‐1'(4)1'(4 NOUN eurjchem-119 300 163 ) ) PUNCT eurjchem-119 300 164 ) ) PUNCT eurjchem-119 300 165 1.4 1.4 NUM eurjchem-119 300 166     SPACE eurjchem-119 300 167 2.88 2.88 NUM eurjchem-119 300 168 b1 b1 NOUN eurjchem-119 300 169     SPACE eurjchem-119 300 170 ( ( PUNCT eurjchem-119 300 171 3 3 NUM eurjchem-119 300 172 ) ) PUNCT eurjchem-119 300 173     SPACE eurjchem-119 300 174 4.76 4.76 NUM eurjchem-119 300 175     SPACE eurjchem-119 300 176 ( ( PUNCT eurjchem-119 300 177 1(1)‐1'(3))+(1(1)‐2'(3))‐(1(2)2(4)‐1'(3)1'(3))+(1(2)2(4)‐1'(3)2'(3 1(1)‐1'(3))+(1(1)‐2'(3))‐(1(2)2(4)‐1'(3)1'(3))+(1(2)2(4)‐1'(3)2'(3 NOUN eurjchem-119 300 178 ) ) PUNCT eurjchem-119 300 179 ) ) PUNCT eurjchem-119 300 180 0.9 0.9 NUM eurjchem-119 300 181     SPACE eurjchem-119 300 182 2.03 2.03 NUM eurjchem-119 300 183 6.58 6.58 NUM eurjchem-119 300 184     SPACE eurjchem-119 300 185 ( ( PUNCT eurjchem-119 300 186 1(3)‐1'(1))+(2(3)‐1'(1 1(3)‐1'(1))+(2(3)‐1'(1 NUM eurjchem-119 300 187 ) ) PUNCT eurjchem-119 300 188 ) ) PUNCT eurjchem-119 300 189 0.0 0.0 NUM eurjchem-119 300 190     SPACE eurjchem-119 300 191 ‐0.16 ‐0.16 NOUN eurjchem-119 300 192 7.69 7.69 NUM eurjchem-119 300 193     SPACE eurjchem-119 300 194 ( ( PUNCT eurjchem-119 300 195 1(3)‐2'(1 1(3)‐2'(1 NUM eurjchem-119 300 196 ) ) PUNCT eurjchem-119 300 197 ) ) PUNCT eurjchem-119 300 198     SPACE eurjchem-119 301 1 0.0 0.0 NUM eurjchem-119 301 2     SPACE eurjchem-119 301 3 3.02 3.02 NUM eurjchem-119 301 4 8.04 8.04 NUM eurjchem-119 301 5     SPACE eurjchem-119 301 6 ( ( PUNCT eurjchem-119 301 7 1(2)‐1'(4))+(1(2)1(3)‐1'(4)1'(3 1(2)‐1'(4))+(1(2)1(3)‐1'(4)1'(3 NUM eurjchem-119 301 8 ) ) PUNCT eurjchem-119 301 9 ) ) PUNCT eurjchem-119 301 10 1.6 1.6 NUM eurjchem-119 301 11     SPACE eurjchem-119 301 12 ‐1.54 ‐1.54 NOUN eurjchem-119 301 13 8.56 8.56 NUM eurjchem-119 301 14     SPACE eurjchem-119 301 15 ( ( PUNCT eurjchem-119 301 16 2(2)‐1'(4 2(2)‐1'(4 NUM eurjchem-119 301 17 ) ) PUNCT eurjchem-119 301 18 ) ) PUNCT eurjchem-119 301 19     SPACE eurjchem-119 301 20 0.0 0.0 NUM eurjchem-119 301 21     SPACE eurjchem-119 301 22 2.86 2.86 NUM eurjchem-119 301 23 a2 a2 PROPN eurjchem-119 301 24     SPACE eurjchem-119 301 25 ( ( PUNCT eurjchem-119 301 26 4 4 NUM eurjchem-119 301 27 ) ) PUNCT eurjchem-119 301 28     SPACE eurjchem-119 301 29 4.26 4.26 NUM eurjchem-119 301 30     SPACE eurjchem-119 301 31 ( ( PUNCT eurjchem-119 301 32 1(2)‐1'(3))+(1(2)‐2'(3))‐(1(1)2(4)‐1'(3)1'(3 1(2)‐1'(3))+(1(2)‐2'(3))‐(1(1)2(4)‐1'(3)1'(3 NUM eurjchem-119 301 33 ) ) PUNCT eurjchem-119 301 34 ) ) PUNCT eurjchem-119 301 35 0.5 0.5 NUM eurjchem-119 301 36     SPACE eurjchem-119 301 37 1.92 1.92 NUM eurjchem-119 301 38 7.61 7.61 NUM eurjchem-119 301 39     SPACE eurjchem-119 301 40 ( ( PUNCT eurjchem-119 301 41 1(3)‐1'(2 1(3)‐1'(2 NUM eurjchem-119 301 42 ) ) PUNCT eurjchem-119 301 43 ) ) PUNCT eurjchem-119 301 44     SPACE eurjchem-119 301 45 0.0 0.0 NUM eurjchem-119 301 46     SPACE eurjchem-119 301 47 0.63 0.63 NUM eurjchem-119 301 48 8.18 8.18 NUM eurjchem-119 301 49     SPACE eurjchem-119 301 50 ( ( PUNCT eurjchem-119 301 51 1(1)‐1'(4))+(1(1)1(3)‐1'(4)1'(3 1(1)‐1'(4))+(1(1)1(3)‐1'(4)1'(3 NUM eurjchem-119 301 52 ) ) PUNCT eurjchem-119 301 53 ) ) PUNCT eurjchem-119 301 54 0.6 0.6 NUM eurjchem-119 301 55     SPACE eurjchem-119 301 56 ‐0.75 ‐0.75 ADV eurjchem-119 301 57 8.33 8.33 NUM eurjchem-119 301 58     SPACE eurjchem-119 301 59 ( ( PUNCT eurjchem-119 301 60 2(2)‐1'(3 2(2)‐1'(3 NUM eurjchem-119 301 61 ) ) PUNCT eurjchem-119 301 62 ) ) PUNCT eurjchem-119 301 63     SPACE eurjchem-119 301 64 0.0 0.0 NUM eurjchem-119 301 65     SPACE eurjchem-119 301 66 3.52 3.52 NUM eurjchem-119 301 67 8.64 8.64 NUM eurjchem-119 301 68     SPACE eurjchem-119 301 69 ( ( PUNCT eurjchem-119 301 70 1(4)‐2'(1 1(4)‐2'(1 NUM eurjchem-119 301 71 ) ) PUNCT eurjchem-119 301 72 ) ) PUNCT eurjchem-119 301 73     SPACE eurjchem-119 301 74 0.0 0.0 NUM eurjchem-119 301 75     SPACE eurjchem-119 301 76 1.19 1.19 NUM eurjchem-119 301 77     SPACE eurjchem-119 301 78 symmetry symmetry NOUN eurjchem-119 301 79     SPACE eurjchem-119 301 80 td­dft td­dft NOUN eurjchem-119 301 81     SPACE eurjchem-119 301 82 root root NOUN eurjchem-119 301 83     SPACE eurjchem-119 301 84 ∆e ∆e PROPN eurjchem-119 301 85 , , PUNCT eurjchem-119 301 86     SPACE eurjchem-119 301 87 ev ev VERB eurjchem-119 301 88     SPACE eurjchem-119 301 89 configurations configuration NOUN eurjchem-119 301 90     SPACE eurjchem-119 301 91 μ μ PROPN eurjchem-119 301 92 , , PUNCT eurjchem-119 301 93     SPACE eurjchem-119 301 94 a.u a.u PROPN eurjchem-119 301 95 . . PROPN eurjchem-119 301 96     SPACE eurjchem-119 301 97 numeric numeric ADJ eurjchem-119 301 98     SPACE eurjchem-119 301 99 unre­laxed unre­laxed ADJ eurjchem-119 301 100     SPACE eurjchem-119 301 101 atda atda NOUN eurjchem-119 301 102     SPACE eurjchem-119 301 103 qr­dft qr­dft PROPN eurjchem-119 301 104     SPACE eurjchem-119 301 105 a1 a1 NOUN eurjchem-119 301 106     SPACE eurjchem-119 301 107 ( ( PUNCT eurjchem-119 301 108 1 1 NUM eurjchem-119 301 109 ) ) PUNCT eurjchem-119 301 110     SPACE eurjchem-119 301 111 1 1 NUM eurjchem-119 301 112     SPACE eurjchem-119 301 113 4.09 4.09 NUM eurjchem-119 301 114 ( ( PUNCT eurjchem-119 301 115 1(3)‐1'(3 1(3)‐1'(3 NUM eurjchem-119 301 116 ) ) PUNCT eurjchem-119 301 117 ) ) PUNCT eurjchem-119 301 118     SPACE eurjchem-119 301 119 4.93 4.93 NUM eurjchem-119 301 120 7.61 7.61 NUM eurjchem-119 301 121     SPACE eurjchem-119 301 122 5.56 5.56 NUM eurjchem-119 301 123     SPACE eurjchem-119 301 124 4.93 4.93 NUM eurjchem-119 301 125 2 2 NUM eurjchem-119 301 126     SPACE eurjchem-119 301 127 6.21 6.21 NUM eurjchem-119 301 128 ( ( PUNCT eurjchem-119 301 129 1(3)‐2'(3))‐(1(4)‐1'(4 1(3)‐2'(3))‐(1(4)‐1'(4 NUM eurjchem-119 301 130 ) ) PUNCT eurjchem-119 301 131 ) ) PUNCT eurjchem-119 301 132 3.59 3.59 NUM eurjchem-119 301 133 4.42 4.42 NUM eurjchem-119 301 134     SPACE eurjchem-119 301 135 3.66 3.66 NUM eurjchem-119 301 136     SPACE eurjchem-119 301 137 3.60 3.60 NUM eurjchem-119 301 138 5 5 NUM eurjchem-119 301 139     SPACE eurjchem-119 301 140 6.98 6.98 NUM eurjchem-119 301 141 ( ( PUNCT eurjchem-119 301 142 1(4)‐1'(4))+(1(3)‐2'(3))+(2(4)‐1'(4))+(2(3)‐1'(3 1(4)‐1'(4))+(1(3)‐2'(3))+(2(4)‐1'(4))+(2(3)‐1'(3 NUM eurjchem-119 301 143 ) ) PUNCT eurjchem-119 301 144 ) ) PUNCT eurjchem-119 301 145 3.05 3.05 NUM eurjchem-119 301 146 3.60 3.60 NUM eurjchem-119 301 147     SPACE eurjchem-119 301 148 3.33 3.33 NUM eurjchem-119 301 149     SPACE eurjchem-119 301 150 3.05 3.05 NUM eurjchem-119 301 151 4 4 NUM eurjchem-119 301 152     SPACE eurjchem-119 301 153 6.62 6.62 NUM eurjchem-119 301 154 ( ( PUNCT eurjchem-119 301 155 2(3)‐1'(3 2(3)‐1'(3 NUM eurjchem-119 301 156 ) ) PUNCT eurjchem-119 301 157 ) ) PUNCT eurjchem-119 301 158     SPACE eurjchem-119 301 159 5.06 5.06 NUM eurjchem-119 301 160 5.96 5.96 NUM eurjchem-119 301 161     SPACE eurjchem-119 301 162 4.34 4.34 NUM eurjchem-119 301 163     SPACE eurjchem-119 301 164 4.61 4.61 NUM eurjchem-119 301 165 3 3 NUM eurjchem-119 301 166     SPACE eurjchem-119 301 167 6.52 6.52 NUM eurjchem-119 301 168 ( ( PUNCT eurjchem-119 301 169 2(4)‐1'(4 2(4)‐1'(4 NUM eurjchem-119 301 170 ) ) PUNCT eurjchem-119 301 171 ) ) PUNCT eurjchem-119 301 172     SPACE eurjchem-119 301 173 ‐0.30 ‐0.30 X eurjchem-119 301 174 ‐2.42 ‐2.42 ADP eurjchem-119 301 175     SPACE eurjchem-119 301 176 0.24 0.24 NUM eurjchem-119 301 177     SPACE eurjchem-119 301 178 0.14 0.14 NUM eurjchem-119 301 179 b2 b2 NOUN eurjchem-119 301 180     SPACE eurjchem-119 301 181 ( ( PUNCT eurjchem-119 301 182 2 2 NUM eurjchem-119 301 183 ) ) PUNCT eurjchem-119 301 184     SPACE eurjchem-119 301 185 1 1 NUM eurjchem-119 301 186     SPACE eurjchem-119 301 187 4.59 4.59 NUM eurjchem-119 301 188 ( ( PUNCT eurjchem-119 301 189 1(3)‐1'(4))+(1(4)‐1'(3 1(3)‐1'(4))+(1(4)‐1'(3 NUM eurjchem-119 301 190 ) ) PUNCT eurjchem-119 301 191 ) ) PUNCT eurjchem-119 301 192 3.72 3.72 NUM eurjchem-119 301 193 4.68 4.68 NUM eurjchem-119 301 194     SPACE eurjchem-119 301 195 3.82 3.82 NUM eurjchem-119 301 196     SPACE eurjchem-119 301 197 3.72 3.72 NUM eurjchem-119 301 198 2 2 NUM eurjchem-119 301 199     SPACE eurjchem-119 301 200 5.12 5.12 NUM eurjchem-119 301 201 ( ( PUNCT eurjchem-119 301 202 1(4)‐1'(3))‐(1(3)‐1'(4 1(4)‐1'(3))‐(1(3)‐1'(4 NUM eurjchem-119 301 203 ) ) PUNCT eurjchem-119 301 204 ) ) PUNCT eurjchem-119 302 1 4.74 4.74 NUM eurjchem-119 302 2 6.41 6.41 NUM eurjchem-119 302 3     SPACE eurjchem-119 302 4 4.69 4.69 NUM eurjchem-119 302 5     SPACE eurjchem-119 302 6 4.74 4.74 NUM eurjchem-119 302 7 3 3 NUM eurjchem-119 302 8     SPACE eurjchem-119 302 9 6.27 6.27 NUM eurjchem-119 302 10 ( ( PUNCT eurjchem-119 302 11 2(4)‐1'(3))+(2(4)‐2'(3 2(4)‐1'(3))+(2(4)‐2'(3 NUM eurjchem-119 302 12 ) ) PUNCT eurjchem-119 302 13 ) ) PUNCT eurjchem-119 302 14 1.03 1.03 NUM eurjchem-119 302 15 0.97 0.97 NUM eurjchem-119 302 16     SPACE eurjchem-119 302 17 0.79 0.79 NUM eurjchem-119 302 18     SPACE eurjchem-119 302 19 1.03 1.03 NUM eurjchem-119 302 20 4 4 NUM eurjchem-119 302 21     SPACE eurjchem-119 302 22 7.23 7.23 NUM eurjchem-119 302 23 ( ( PUNCT eurjchem-119 302 24 1(4)‐2'(3))‐(2(3)‐1'(4 1(4)‐2'(3))‐(2(3)‐1'(4 NUM eurjchem-119 302 25 ) ) PUNCT eurjchem-119 302 26 ) ) PUNCT eurjchem-119 302 27 3.69 3.69 NUM eurjchem-119 302 28 4.58 4.58 NUM eurjchem-119 302 29     SPACE eurjchem-119 302 30 3.74 3.74 NUM eurjchem-119 302 31     SPACE eurjchem-119 302 32 3.69 3.69 NUM eurjchem-119 302 33 6 6 NUM eurjchem-119 302 34     SPACE eurjchem-119 302 35 8.00 8.00 NUM eurjchem-119 302 36 ( ( PUNCT eurjchem-119 302 37 2(3)‐1'(4))+(2(4)‐2'(3))+(1(4)‐2'(3 2(3)‐1'(4))+(2(4)‐2'(3))+(1(4)‐2'(3 NUM eurjchem-119 302 38 ) ) PUNCT eurjchem-119 302 39 ) ) PUNCT eurjchem-119 302 40 2.12 2.12 NUM eurjchem-119 302 41 1.68 1.68 NUM eurjchem-119 302 42     SPACE eurjchem-119 302 43 2.18 2.18 NUM eurjchem-119 302 44     SPACE eurjchem-119 302 45 2.39 2.39 NUM eurjchem-119 302 46 b1 b1 NOUN eurjchem-119 302 47     SPACE eurjchem-119 302 48 ( ( PUNCT eurjchem-119 302 49 3 3 NUM eurjchem-119 302 50 ) ) PUNCT eurjchem-119 302 51     SPACE eurjchem-119 302 52 1 1 NUM eurjchem-119 302 53     SPACE eurjchem-119 302 54 4.44 4.44 NUM eurjchem-119 302 55 ( ( PUNCT eurjchem-119 302 56 1(1)‐1'(3 1(1)‐1'(3 NUM eurjchem-119 302 57 ) ) PUNCT eurjchem-119 302 58 ) ) PUNCT eurjchem-119 302 59     SPACE eurjchem-119 302 60 2.11 2.11 NUM eurjchem-119 302 61 1.50 1.50 NUM eurjchem-119 302 62     SPACE eurjchem-119 302 63 2.16 2.16 NUM eurjchem-119 302 64     SPACE eurjchem-119 302 65 2.11 2.11 NUM eurjchem-119 302 66 2 2 NUM eurjchem-119 302 67     SPACE eurjchem-119 302 68 5.96 5.96 NUM eurjchem-119 302 69 ( ( PUNCT eurjchem-119 302 70 1(3)‐1'(1 1(3)‐1'(1 NUM eurjchem-119 302 71 ) ) PUNCT eurjchem-119 302 72 ) ) PUNCT eurjchem-119 302 73     SPACE eurjchem-119 302 74 ‐0.40 ‐0.40 ADP eurjchem-119 302 75 ‐1.15 ‐1.15 NOUN eurjchem-119 302 76     SPACE eurjchem-119 302 77 0.83 0.83 NUM eurjchem-119 302 78     SPACE eurjchem-119 302 79 ‐0.40 ‐0.40 ADP eurjchem-119 302 80 4 4 NUM eurjchem-119 302 81     SPACE eurjchem-119 302 82 6.92 6.92 NUM eurjchem-119 302 83 ( ( PUNCT eurjchem-119 302 84 1(3)‐2'(1 1(3)‐2'(1 NUM eurjchem-119 302 85 ) ) PUNCT eurjchem-119 302 86 ) ) PUNCT eurjchem-119 302 87     SPACE eurjchem-119 302 88 2.77 2.77 NUM eurjchem-119 302 89 3.26 3.26 NUM eurjchem-119 302 90     SPACE eurjchem-119 302 91 3.06 3.06 NUM eurjchem-119 302 92     SPACE eurjchem-119 302 93 2.77 2.77 NUM eurjchem-119 302 94 3 3 NUM eurjchem-119 302 95     SPACE eurjchem-119 302 96 5.99 5.99 NUM eurjchem-119 302 97 ( ( PUNCT eurjchem-119 302 98 1(2)‐1'(4 1(2)‐1'(4 NUM eurjchem-119 302 99 ) ) PUNCT eurjchem-119 302 100 ) ) PUNCT eurjchem-119 302 101     SPACE eurjchem-119 302 102 ‐0.15 ‐0.15 VERB eurjchem-119 302 103 ‐3.27 ‐3.27 NOUN eurjchem-119 302 104     SPACE eurjchem-119 302 105 ‐0.21 ‐0.21 NOUN eurjchem-119 302 106     SPACE eurjchem-119 302 107 ‐0.15 ‐0.15 NOUN eurjchem-119 302 108 6 6 NUM eurjchem-119 302 109     SPACE eurjchem-119 302 110 7.91 7.91 NUM eurjchem-119 302 111 ( ( PUNCT eurjchem-119 302 112 2(2)‐1'(4 2(2)‐1'(4 NUM eurjchem-119 302 113 ) ) PUNCT eurjchem-119 302 114 ) ) PUNCT eurjchem-119 302 115     SPACE eurjchem-119 302 116 2.83 2.83 NUM eurjchem-119 302 117 2.86 2.86 NUM eurjchem-119 302 118     SPACE eurjchem-119 302 119 2.86 2.86 NUM eurjchem-119 302 120     SPACE eurjchem-119 302 121 2.83 2.83 NUM eurjchem-119 302 122 a2 a2 PROPN eurjchem-119 302 123     SPACE eurjchem-119 302 124 ( ( PUNCT eurjchem-119 302 125 4 4 NUM eurjchem-119 302 126 ) ) PUNCT eurjchem-119 302 127     SPACE eurjchem-119 302 128 1 1 NUM eurjchem-119 302 129     SPACE eurjchem-119 302 130 3.96 3.96 NUM eurjchem-119 302 131 ( ( PUNCT eurjchem-119 302 132 1(2)‐1'(3 1(2)‐1'(3 NUM eurjchem-119 302 133 ) ) PUNCT eurjchem-119 302 134 ) ) PUNCT eurjchem-119 302 135     SPACE eurjchem-119 302 136 1.99 1.99 NUM eurjchem-119 302 137 1.27 1.27 NUM eurjchem-119 302 138     SPACE eurjchem-119 302 139 2.04 2.04 NUM eurjchem-119 302 140     SPACE eurjchem-119 302 141 1.99 1.99 NUM eurjchem-119 302 142 3 3 NUM eurjchem-119 302 143     SPACE eurjchem-119 302 144 6.89 6.89 NUM eurjchem-119 302 145 ( ( PUNCT eurjchem-119 302 146 1(3)‐1'(2 1(3)‐1'(2 NUM eurjchem-119 302 147 ) ) PUNCT eurjchem-119 302 148 ) ) PUNCT eurjchem-119 302 149     SPACE eurjchem-119 302 150 0.55 0.55 NUM eurjchem-119 302 151 0.19 0.19 NUM eurjchem-119 302 152     SPACE eurjchem-119 302 153 1.52 1.52 NUM eurjchem-119 302 154     SPACE eurjchem-119 302 155 0.53 0.53 NUM eurjchem-119 302 156 2 2 NUM eurjchem-119 302 157     SPACE eurjchem-119 302 158 6.35 6.35 NUM eurjchem-119 302 159 ( ( PUNCT eurjchem-119 302 160 1(1)‐1'(4 1(1)‐1'(4 NUM eurjchem-119 302 161 ) ) PUNCT eurjchem-119 302 162 ) ) PUNCT eurjchem-119 302 163     SPACE eurjchem-119 302 164 ‐0.01 ‐0.01 PROPN eurjchem-119 302 165 ‐2.91 ‐2.91 PROPN eurjchem-119 302 166     SPACE eurjchem-119 302 167 ‐0.02 ‐0.02 NOUN eurjchem-119 302 168     SPACE eurjchem-119 302 169 ‐0.01 ‐0.01 ADV eurjchem-119 302 170 5 5 NUM eurjchem-119 302 171     SPACE eurjchem-119 302 172 7.03 7.03 NUM eurjchem-119 302 173 ( ( PUNCT eurjchem-119 302 174 2(2)‐1'(3 2(2)‐1'(3 NUM eurjchem-119 302 175 ) ) PUNCT eurjchem-119 302 176 ) ) PUNCT eurjchem-119 302 177     SPACE eurjchem-119 302 178 4.43 4.43 NUM eurjchem-119 302 179 5.83 5.83 NUM eurjchem-119 302 180     SPACE eurjchem-119 302 181 4.35 4.35 NUM eurjchem-119 302 182     SPACE eurjchem-119 302 183 4.45 4.45 NUM eurjchem-119 302 184 7 7 NUM eurjchem-119 302 185     SPACE eurjchem-119 302 186 8.09 8.09 NUM eurjchem-119 302 187 ( ( PUNCT eurjchem-119 302 188 1(4)‐2'(1 1(4)‐2'(1 NUM eurjchem-119 302 189 ) ) PUNCT eurjchem-119 302 190 ) ) PUNCT eurjchem-119 302 191     SPACE eurjchem-119 302 192 1.87 1.87 NUM eurjchem-119 302 193 1.61 1.61 NUM eurjchem-119 302 194     SPACE eurjchem-119 302 195 ‐0.63 ‐0.63 NOUN eurjchem-119 302 196     SPACE eurjchem-119 302 197 1.88 1.88 NUM eurjchem-119 302 198 rmsd rmsd NOUN eurjchem-119 302 199         SPACE eurjchem-119 302 200 from from ADP eurjchem-119 302 201 qr‐dft qr‐dft PROPN eurjchem-119 302 202     SPACE eurjchem-119 302 203 0.60 0.60 NUM eurjchem-119 302 204 2.08 2.08 NUM eurjchem-119 302 205     SPACE eurjchem-119 302 206 0.70 0.70 NUM eurjchem-119 302 207     SPACE eurjchem-119 302 208 ‐ ‐ NOUN eurjchem-119 302 209     SPACE eurjchem-119 302 210 from from ADP eurjchem-119 302 211 eom‐ccsd eom‐ccsd PROPN eurjchem-119 302 212     SPACE eurjchem-119 302 213 0.98 0.98 NUM eurjchem-119 302 214 1.58 1.58 NUM eurjchem-119 302 215     SPACE eurjchem-119 302 216 0.96 0.96 NUM eurjchem-119 302 217     SPACE eurjchem-119 302 218 0.90 0.90 NUM eurjchem-119 302 219         SPACE eurjchem-119 302 220 study study NOUN eurjchem-119 302 221     SPACE eurjchem-119 302 222 by by ADP eurjchem-119 302 223     SPACE eurjchem-119 302 224 agren agren PROPN eurjchem-119 302 225     SPACE eurjchem-119 302 226 et et NOUN eurjchem-119 302 227     SPACE eurjchem-119 302 228 al al PROPN eurjchem-119 302 229 . . PROPN eurjchem-119 302 230     SPACE eurjchem-119 303 1 [ [ X eurjchem-119 303 2 117 117 NUM eurjchem-119 303 3 ] ] SYM eurjchem-119 303 4     SPACE eurjchem-119 303 5 four four NUM eurjchem-119 303 6     SPACE eurjchem-119 303 7 lowest low ADJ eurjchem-119 303 8     SPACE eurjchem-119 303 9 excited excited ADJ eurjchem-119 303 10     SPACE eurjchem-119 303 11 states state NOUN eurjchem-119 303 12         SPACE eurjchem-119 303 13 of of ADP eurjchem-119 303 14     SPACE eurjchem-119 303 15 π π PROPN eurjchem-119 303 16     SPACE eurjchem-119 303 17 conjugated conjugated ADJ eurjchem-119 303 18     SPACE eurjchem-119 303 19 systems system NOUN eurjchem-119 303 20     SPACE eurjchem-119 303 21 were be AUX eurjchem-119 303 22     SPACE eurjchem-119 303 23 theoretically theoretically ADV eurjchem-119 303 24     SPACE eurjchem-119 303 25 investigated investigate VERB eurjchem-119 303 26     SPACE eurjchem-119 303 27 using use VERB eurjchem-119 303 28     SPACE eurjchem-119 303 29 using use VERB eurjchem-119 303 30     SPACE eurjchem-119 303 31 the the DET eurjchem-119 303 32     SPACE eurjchem-119 303 33 ab ab PROPN eurjchem-119 303 34     SPACE eurjchem-119 303 35 initio initio NOUN eurjchem-119 303 36     SPACE eurjchem-119 303 37 response response NOUN eurjchem-119 303 38     SPACE eurjchem-119 303 39 theory theory NOUN eurjchem-119 303 40 . . PUNCT eurjchem-119 303 41     SPACE eurjchem-119 304 1 the the DET eurjchem-119 304 2     SPACE eurjchem-119 304 3 materials material NOUN eurjchem-119 304 4     SPACE eurjchem-119 304 5 were be AUX eurjchem-119 304 6     SPACE eurjchem-119 304 7 synthesized synthesize VERB eurjchem-119 304 8     SPACE eurjchem-119 304 9 and and CCONJ eurjchem-119 304 10     SPACE eurjchem-119 304 11 characterized characterize VERB eurjchem-119 304 12     SPACE eurjchem-119 304 13 by by ADP eurjchem-119 304 14     SPACE eurjchem-119 304 15 kim kim PROPN eurjchem-119 304 16     SPACE eurjchem-119 304 17 et et PROPN eurjchem-119 304 18     SPACE eurjchem-119 304 19 al al PROPN eurjchem-119 304 20 . . PROPN eurjchem-119 304 21     SPACE eurjchem-119 305 1 [ [ X eurjchem-119 305 2 123 123 NUM eurjchem-119 305 3 ] ] PUNCT eurjchem-119 305 4     SPACE eurjchem-119 305 5 and and CCONJ eurjchem-119 305 6     SPACE eurjchem-119 305 7 ventelon ventelon PROPN eurjchem-119 305 8     SPACE eurjchem-119 305 9 et et NOUN eurjchem-119 305 10     SPACE eurjchem-119 305 11 al al PROPN eurjchem-119 305 12 . . PROPN eurjchem-119 305 13     SPACE eurjchem-119 305 14 [ [ X eurjchem-119 305 15 122 122 NUM eurjchem-119 305 16 ] ] SYM eurjchem-119 305 17     SPACE eurjchem-119 305 18 agren agren NOUN eurjchem-119 305 19         SPACE eurjchem-119 305 20 et et PROPN eurjchem-119 305 21       SPACE eurjchem-119 305 22 al al PROPN eurjchem-119 305 23 . . PROPN eurjchem-119 305 24         SPACE eurjchem-119 305 25 showed show VERB eurjchem-119 305 26         SPACE eurjchem-119 305 27 that that SCONJ eurjchem-119 305 28         SPACE eurjchem-119 305 29 their their PRON eurjchem-119 305 30         SPACE eurjchem-119 305 31 theoretical theoretical ADJ eurjchem-119 305 32         SPACE eurjchem-119 305 33 findings finding NOUN eurjchem-119 305 34         SPACE eurjchem-119 305 35 were be AUX eurjchem-119 305 36     SPACE eurjchem-119 305 37 consistent consistent ADJ eurjchem-119 305 38     SPACE eurjchem-119 305 39 with with ADP eurjchem-119 305 40     SPACE eurjchem-119 305 41 the the DET eurjchem-119 305 42     SPACE eurjchem-119 305 43 correlation correlation NOUN eurjchem-119 305 44     SPACE eurjchem-119 305 45 between between ADP eurjchem-119 305 46     SPACE eurjchem-119 305 47 large large ADJ eurjchem-119 305 48     SPACE eurjchem-119 305 49 2pa 2pa ADJ eurjchem-119 305 50     SPACE eurjchem-119 305 51 cross‐ cross‐ NOUN eurjchem-119 305 52 sections section NOUN eurjchem-119 305 53     SPACE eurjchem-119 305 54 and and CCONJ eurjchem-119 305 55     SPACE eurjchem-119 305 56 a a DET eurjchem-119 305 57     SPACE eurjchem-119 305 58 π π NOUN eurjchem-119 305 59     SPACE eurjchem-119 305 60 center center NOUN eurjchem-119 305 61 . . PUNCT eurjchem-119 305 62     SPACE eurjchem-119 306 1 although although SCONJ eurjchem-119 306 2     SPACE eurjchem-119 306 3 1pa 1pa NOUN eurjchem-119 306 4     SPACE eurjchem-119 306 5 spectra spectra PROPN eurjchem-119 306 6     SPACE eurjchem-119 306 7 were be AUX eurjchem-119 306 8     SPACE eurjchem-119 306 9 strongly strongly ADV eurjchem-119 306 10     SPACE eurjchem-119 306 11 correlated correlate VERB eurjchem-119 306 12     SPACE eurjchem-119 306 13 to to ADP eurjchem-119 306 14     SPACE eurjchem-119 306 15 the the DET eurjchem-119 306 16     SPACE eurjchem-119 306 17 molecular molecular ADJ eurjchem-119 306 18     SPACE eurjchem-119 306 19 length length NOUN eurjchem-119 306 20 , , PUNCT eurjchem-119 306 21     SPACE eurjchem-119 306 22 this this PRON eurjchem-119 306 23     SPACE eurjchem-119 306 24 was be AUX eurjchem-119 306 25     SPACE eurjchem-119 306 26 not not PART eurjchem-119 306 27     SPACE eurjchem-119 306 28 always always ADV eurjchem-119 306 29     SPACE eurjchem-119 306 30 the the DET eurjchem-119 306 31     SPACE eurjchem-119 306 32 case case NOUN eurjchem-119 306 33     SPACE eurjchem-119 306 34 for for ADP eurjchem-119 306 35     SPACE eurjchem-119 306 36 2pa 2pa NOUN eurjchem-119 306 37     SPACE eurjchem-119 306 38 in in ADP eurjchem-119 306 39     SPACE eurjchem-119 306 40 the the DET eurjchem-119 306 41     SPACE eurjchem-119 306 42 visible visible ADJ eurjchem-119 306 43     SPACE eurjchem-119 306 44 domain domain NOUN eurjchem-119 306 45     SPACE eurjchem-119 306 46 [ [ X eurjchem-119 306 47 117 117 NUM eurjchem-119 306 48 ] ] PUNCT eurjchem-119 306 49 . . PUNCT eurjchem-119 306 50     SPACE eurjchem-119 307 1 yet yet ADV eurjchem-119 307 2     SPACE eurjchem-119 307 3 another another DET eurjchem-119 307 4     SPACE eurjchem-119 307 5 study study NOUN eurjchem-119 307 6     SPACE eurjchem-119 307 7 by by ADP eurjchem-119 307 8     SPACE eurjchem-119 307 9 fabian fabian ADJ eurjchem-119 307 10     SPACE eurjchem-119 307 11 et et PROPN eurjchem-119 307 12     SPACE eurjchem-119 307 13 al al PROPN eurjchem-119 307 14 . . PROPN eurjchem-119 307 15     SPACE eurjchem-119 307 16 established establish VERB eurjchem-119 307 17     SPACE eurjchem-119 307 18 that that SCONJ eurjchem-119 307 19     SPACE eurjchem-119 307 20 spectral spectral ADJ eurjchem-119 307 21     SPACE eurjchem-119 307 22 absorption absorption NOUN eurjchem-119 307 23     SPACE eurjchem-119 307 24 features feature NOUN eurjchem-119 307 25     SPACE eurjchem-119 307 26 are be AUX eurjchem-119 307 27     SPACE eurjchem-119 307 28 reasonably reasonably ADV eurjchem-119 307 29     SPACE eurjchem-119 307 30 well well ADV eurjchem-119 307 31     SPACE eurjchem-119 307 32 reproduced reproduce VERB eurjchem-119 307 33     SPACE eurjchem-119 307 34 by by ADP eurjchem-119 307 35     SPACE eurjchem-119 307 36 the the DET eurjchem-119 307 37     SPACE eurjchem-119 307 38 approximate approximate ADJ eurjchem-119 307 39     SPACE eurjchem-119 307 40 semi‐empirical semi‐empirical ADJ eurjchem-119 307 41     SPACE eurjchem-119 307 42 mo‐ci mo‐ci ADJ eurjchem-119 307 43     SPACE eurjchem-119 307 44 methods method NOUN eurjchem-119 307 45     SPACE eurjchem-119 307 46 based base VERB eurjchem-119 307 47     SPACE eurjchem-119 307 48 on on ADP eurjchem-119 307 49     SPACE eurjchem-119 307 50 the the DET eurjchem-119 307 51     SPACE eurjchem-119 307 52 ndo ndo NOUN eurjchem-119 307 53     SPACE eurjchem-119 307 54 ( ( PUNCT eurjchem-119 307 55 zindo zindo PROPN eurjchem-119 307 56 / / SYM eurjchem-119 307 57 s s PROPN eurjchem-119 307 58 ) ) PUNCT eurjchem-119 307 59 , , PUNCT eurjchem-119 307 60     SPACE eurjchem-119 307 61 however however ADV eurjchem-119 307 62     SPACE eurjchem-119 307 63 the the DET eurjchem-119 307 64     SPACE eurjchem-119 307 65 td‐ td‐ ADV eurjchem-119 307 66 dft dft PROPN eurjchem-119 307 67     SPACE eurjchem-119 307 68 response response NOUN eurjchem-119 307 69     SPACE eurjchem-119 307 70 theory theory NOUN eurjchem-119 307 71     SPACE eurjchem-119 307 72 proved prove VERB eurjchem-119 307 73     SPACE eurjchem-119 307 74 to to PART eurjchem-119 307 75     SPACE eurjchem-119 307 76 be be AUX eurjchem-119 307 77     SPACE eurjchem-119 307 78 superior superior ADJ eurjchem-119 307 79     SPACE eurjchem-119 307 80 over over ADP eurjchem-119 307 81     SPACE eurjchem-119 307 82 semi‐ semi‐ NOUN eurjchem-119 307 83 empirical empirical ADJ eurjchem-119 307 84     SPACE eurjchem-119 307 85 methods method NOUN eurjchem-119 307 86     SPACE eurjchem-119 308 1 [ [ X eurjchem-119 308 2 136 136 NUM eurjchem-119 308 3 ] ] PUNCT eurjchem-119 308 4 . . PUNCT eurjchem-119 308 5     SPACE eurjchem-119 308 6 since since SCONJ eurjchem-119 308 7     SPACE eurjchem-119 308 8 then then ADV eurjchem-119 308 9     SPACE eurjchem-119 308 10 hales hales PROPN eurjchem-119 308 11     SPACE eurjchem-119 308 12 et et PROPN eurjchem-119 308 13     SPACE eurjchem-119 308 14 al al PROPN eurjchem-119 308 15 . . PROPN eurjchem-119 308 16     SPACE eurjchem-119 308 17 showed show VERB eurjchem-119 308 18     SPACE eurjchem-119 308 19 that that SCONJ eurjchem-119 308 20     SPACE eurjchem-119 308 21 2pa 2pa ADJ eurjchem-119 308 22     SPACE eurjchem-119 308 23 spectra spectra NOUN eurjchem-119 308 24     SPACE eurjchem-119 308 25 for for ADP eurjchem-119 308 26     SPACE eurjchem-119 308 27 symmetric symmetric ADJ eurjchem-119 308 28     SPACE eurjchem-119 308 29 and and CCONJ eurjchem-119 308 30     SPACE eurjchem-119 308 31 asymmetric asymmetric ADJ eurjchem-119 308 32     SPACE eurjchem-119 308 33 fluorene fluorene NOUN eurjchem-119 308 34     SPACE eurjchem-119 308 35 derivative derivative NOUN eurjchem-119 308 36     SPACE eurjchem-119 308 37 compounds compound NOUN eurjchem-119 308 38     SPACE eurjchem-119 308 39 exhibit exhibit PROPN eurjchem-119 308 40     SPACE eurjchem-119 308 41 an an DET eurjchem-119 308 42     SPACE eurjchem-119 308 43 intermediate intermediate ADJ eurjchem-119 308 44     SPACE eurjchem-119 308 45 resonant resonant ADJ eurjchem-119 308 46     SPACE eurjchem-119 308 47 enhancement enhancement NOUN eurjchem-119 308 48     SPACE eurjchem-119 308 49 of of ADP eurjchem-119 308 50     SPACE eurjchem-119 308 51 nonlinearities nonlinearitie NOUN eurjchem-119 308 52 , , PUNCT eurjchem-119 308 53     SPACE eurjchem-119 308 54 with with ADP eurjchem-119 308 55     SPACE eurjchem-119 308 56 an an DET eurjchem-119 308 57     SPACE eurjchem-119 308 58 order order NOUN eurjchem-119 308 59     SPACE eurjchem-119 308 60 of of ADP eurjchem-119 308 61     SPACE eurjchem-119 308 62 magnitude magnitude NOUN eurjchem-119 308 63     SPACE eurjchem-119 308 64 enhancement enhancement NOUN eurjchem-119 308 65     SPACE eurjchem-119 308 66 for for ADP eurjchem-119 308 67     SPACE eurjchem-119 308 68 asymmetric asymmetric ADJ eurjchem-119 308 69     SPACE eurjchem-119 308 70 cases case NOUN eurjchem-119 308 71 , , PUNCT eurjchem-119 308 72     SPACE eurjchem-119 308 73 when when SCONJ eurjchem-119 308 74     SPACE eurjchem-119 308 75 compared compare VERB eurjchem-119 308 76     SPACE eurjchem-119 308 77 to to PART eurjchem-119 308 78     SPACE eurjchem-119 308 79 degenerate degenerate VERB eurjchem-119 308 80     SPACE eurjchem-119 308 81 2pa 2pa NOUN eurjchem-119 308 82 . . PUNCT eurjchem-119 308 83     SPACE eurjchem-119 309 1 semi‐ semi‐ ADP eurjchem-119 309 2 empirical empirical ADJ eurjchem-119 309 3     SPACE eurjchem-119 309 4 methods method NOUN eurjchem-119 309 5     SPACE eurjchem-119 309 6 that that SCONJ eurjchem-119 309 7     SPACE eurjchem-119 309 8 we we PRON eurjchem-119 309 9     SPACE eurjchem-119 309 10 based base VERB eurjchem-119 309 11     SPACE eurjchem-119 309 12 on on ADP eurjchem-119 309 13     SPACE eurjchem-119 309 14 on on ADP eurjchem-119 309 15     SPACE eurjchem-119 309 16 indo‐mrd‐ci indo‐mrd‐ci NUM eurjchem-119 309 17     SPACE eurjchem-119 309 18 theory theory NOUN eurjchem-119 309 19     SPACE eurjchem-119 309 20 level level NOUN eurjchem-119 309 21     SPACE eurjchem-119 309 22 and and CCONJ eurjchem-119 309 23     SPACE eurjchem-119 309 24 implemented implement VERB eurjchem-119 309 25     SPACE eurjchem-119 309 26 a a DET eurjchem-119 309 27     SPACE eurjchem-119 309 28 simplified simplified ADJ eurjchem-119 309 29     SPACE eurjchem-119 309 30 three three NUM eurjchem-119 309 31     SPACE eurjchem-119 309 32 level level NOUN eurjchem-119 309 33     SPACE eurjchem-119 309 34 model model NOUN eurjchem-119 309 35 , , PUNCT eurjchem-119 309 36     SPACE eurjchem-119 309 37 were be AUX eurjchem-119 309 38     SPACE eurjchem-119 309 39 also also ADV eurjchem-119 309 40     SPACE eurjchem-119 309 41 shown show VERB eurjchem-119 309 42     SPACE eurjchem-119 309 43 to to PART eurjchem-119 309 44     SPACE eurjchem-119 309 45 provide provide VERB eurjchem-119 309 46     SPACE eurjchem-119 309 47 additional additional ADJ eurjchem-119 309 48     SPACE eurjchem-119 309 49 insight insight NOUN eurjchem-119 309 50     SPACE eurjchem-119 309 51 into into ADP eurjchem-119 309 52     SPACE eurjchem-119 309 53 the the DET eurjchem-119 309 54     SPACE eurjchem-119 309 55 mechanisms mechanism NOUN eurjchem-119 309 56     SPACE eurjchem-119 309 57 governing govern VERB eurjchem-119 309 58     SPACE eurjchem-119 309 59 2pa 2pa ADJ eurjchem-119 309 60     SPACE eurjchem-119 309 61 events event NOUN eurjchem-119 309 62     SPACE eurjchem-119 310 1 [ [ X eurjchem-119 310 2 137 137 NUM eurjchem-119 310 3 ] ] PUNCT eurjchem-119 310 4 . . PUNCT eurjchem-119 310 5     SPACE eurjchem-119 310 6 several several ADJ eurjchem-119 310 7     SPACE eurjchem-119 310 8 groups group NOUN eurjchem-119 310 9     SPACE eurjchem-119 310 10 published publish VERB eurjchem-119 310 11     SPACE eurjchem-119 310 12 works work VERB eurjchem-119 310 13     SPACE eurjchem-119 310 14 investigating investigate VERB eurjchem-119 310 15     SPACE eurjchem-119 310 16 the the DET eurjchem-119 310 17     SPACE eurjchem-119 310 18 structure‐activity structure‐activity NOUN eurjchem-119 310 19     SPACE eurjchem-119 310 20 relationships relationship NOUN eurjchem-119 310 21     SPACE eurjchem-119 310 22 ( ( PUNCT eurjchem-119 310 23 sars sar NOUN eurjchem-119 310 24 ) ) PUNCT eurjchem-119 310 25     SPACE eurjchem-119 310 26 responsible responsible ADJ eurjchem-119 310 27     SPACE eurjchem-119 310 28 for for ADP eurjchem-119 310 29     SPACE eurjchem-119 310 30 these these DET eurjchem-119 310 31     SPACE eurjchem-119 310 32 2pa 2pa ADJ eurjchem-119 310 33     SPACE eurjchem-119 310 34 characteristics characteristic NOUN eurjchem-119 310 35 . . PUNCT eurjchem-119 310 36     SPACE eurjchem-119 311 1 in in ADP eurjchem-119 311 2     SPACE eurjchem-119 311 3 this this DET eurjchem-119 311 4     SPACE eurjchem-119 311 5 subsection subsection NOUN eurjchem-119 311 6     SPACE eurjchem-119 311 7 we we PRON eurjchem-119 311 8     SPACE eurjchem-119 311 9 review review VERB eurjchem-119 311 10     SPACE eurjchem-119 311 11 the the DET eurjchem-119 311 12     SPACE eurjchem-119 311 13 recent recent ADJ eurjchem-119 311 14     SPACE eurjchem-119 311 15 prediction prediction NOUN eurjchem-119 311 16     SPACE eurjchem-119 311 17 of of ADP eurjchem-119 311 18     SPACE eurjchem-119 311 19 2pa 2pa ADJ eurjchem-119 311 20     SPACE eurjchem-119 311 21 cross‐sections cross‐section NOUN eurjchem-119 311 22     SPACE eurjchem-119 311 23 published publish VERB eurjchem-119 311 24     SPACE eurjchem-119 311 25 recently recently ADV eurjchem-119 311 26     SPACE eurjchem-119 312 1 [ [ X eurjchem-119 312 2 138 138 NUM eurjchem-119 312 3 ] ] PUNCT eurjchem-119 312 4 . . PUNCT eurjchem-119 312 5     SPACE eurjchem-119 313 1 the the DET eurjchem-119 313 2     SPACE eurjchem-119 313 3 conjugated conjugated ADJ eurjchem-119 313 4     SPACE eurjchem-119 313 5 chromophores chromophore NOUN eurjchem-119 313 6     SPACE eurjchem-119 313 7 selected select VERB eurjchem-119 313 8     SPACE eurjchem-119 313 9 in in ADP eurjchem-119 313 10     SPACE eurjchem-119 313 11 that that SCONJ eurjchem-119 313 12     SPACE eurjchem-119 313 13 study study NOUN eurjchem-119 313 14     SPACE eurjchem-119 313 15 to to PART eurjchem-119 313 16     SPACE eurjchem-119 313 17 illustrate illustrate VERB eurjchem-119 313 18     SPACE eurjchem-119 313 19 the the DET eurjchem-119 313 20     SPACE eurjchem-119 313 21 accuracy accuracy NOUN eurjchem-119 313 22     SPACE eurjchem-119 313 23 of of ADP eurjchem-119 313 24     SPACE eurjchem-119 313 25 atda atda NOUN eurjchem-119 313 26     SPACE eurjchem-119 313 27 method method NOUN eurjchem-119 313 28 , , PUNCT eurjchem-119 313 29     SPACE eurjchem-119 313 30 are be AUX eurjchem-119 313 31     SPACE eurjchem-119 313 32 presented present VERB eurjchem-119 313 33     SPACE eurjchem-119 313 34 in in ADP eurjchem-119 313 35     SPACE eurjchem-119 313 36 scheme scheme NOUN eurjchem-119 313 37     SPACE eurjchem-119 313 38 3 3 NUM eurjchem-119 313 39 . . PUNCT eurjchem-119 313 40     SPACE eurjchem-119 313 41 theoretical theoretical ADJ eurjchem-119 313 42     SPACE eurjchem-119 313 43 models model NOUN eurjchem-119 313 44     SPACE eurjchem-119 313 45 of of ADP eurjchem-119 313 46     SPACE eurjchem-119 313 47 these these PRON eurjchem-119 313 48     SPACE eurjchem-119 313 49 were be AUX eurjchem-119 313 50     SPACE eurjchem-119 313 51 derived derive VERB eurjchem-119 313 52     SPACE eurjchem-119 313 53 by by ADP eurjchem-119 313 54     SPACE eurjchem-119 313 55 truncation truncation NOUN eurjchem-119 313 56     SPACE eurjchem-119 313 57 of of ADP eurjchem-119 313 58     SPACE eurjchem-119 313 59 the the DET eurjchem-119 313 60     SPACE eurjchem-119 313 61 aliphatic aliphatic ADJ eurjchem-119 313 62     SPACE eurjchem-119 313 63 chains chain NOUN eurjchem-119 313 64     SPACE eurjchem-119 313 65 and and CCONJ eurjchem-119 313 66     SPACE eurjchem-119 313 67 replacing replace VERB eurjchem-119 313 68     SPACE eurjchem-119 313 69 them they PRON eurjchem-119 313 70     SPACE eurjchem-119 313 71 with with ADP eurjchem-119 313 72     SPACE eurjchem-119 313 73 to to ADP eurjchem-119 313 74     SPACE eurjchem-119 313 75 methyl methyl NOUN eurjchem-119 313 76     SPACE eurjchem-119 313 77 groups group NOUN eurjchem-119 313 78     SPACE eurjchem-119 313 79 in in ADP eurjchem-119 313 80     SPACE eurjchem-119 313 81 the the DET eurjchem-119 313 82     SPACE eurjchem-119 313 83 original original ADJ eurjchem-119 313 84     SPACE eurjchem-119 313 85 experimental experimental ADJ eurjchem-119 313 86     SPACE eurjchem-119 313 87 structures structure NOUN eurjchem-119 313 88 . . PUNCT eurjchem-119 313 89     SPACE eurjchem-119 314 1 the the DET eurjchem-119 314 2     SPACE eurjchem-119 314 3 abbreviations abbreviation NOUN eurjchem-119 314 4     SPACE eurjchem-119 314 5 of of ADP eurjchem-119 314 6     SPACE eurjchem-119 314 7 the the DET eurjchem-119 314 8     SPACE eurjchem-119 314 9 model model NOUN eurjchem-119 314 10     SPACE eurjchem-119 314 11 molecules molecule NOUN eurjchem-119 314 12     SPACE eurjchem-119 314 13 and and CCONJ eurjchem-119 314 14     SPACE eurjchem-119 314 15 the the DET eurjchem-119 314 16     SPACE eurjchem-119 314 17 systematic systematic ADJ eurjchem-119 314 18     SPACE eurjchem-119 314 19 names name NOUN eurjchem-119 314 20     SPACE eurjchem-119 314 21 of of ADP eurjchem-119 314 22     SPACE eurjchem-119 314 23 the the DET eurjchem-119 314 24     SPACE eurjchem-119 314 25 corresponding corresponding ADJ eurjchem-119 314 26     SPACE eurjchem-119 314 27 experimentally experimentally ADV eurjchem-119 314 28     SPACE eurjchem-119 314 29 studied study VERB eurjchem-119 314 30     SPACE eurjchem-119 314 31 ones one NOUN eurjchem-119 314 32     SPACE eurjchem-119 314 33 are be AUX eurjchem-119 314 34 : : PUNCT eurjchem-119 314 35     SPACE eurjchem-119 314 36 1a 1a NOUN eurjchem-119 314 37 : : PUNCT eurjchem-119 314 38     SPACE eurjchem-119 314 39 2,7‐bisbenzothiazolyl‐9,9‐ 2,7‐bisbenzothiazolyl‐9,9‐ NUM eurjchem-119 314 40 didecylfluorene didecylfluorene NOUN eurjchem-119 314 41 ; ; PUNCT eurjchem-119 314 42     SPACE eurjchem-119 314 43 1b 1b NUM eurjchem-119 314 44 : : PUNCT eurjchem-119 314 45     SPACE eurjchem-119 314 46 2,7‐bis[4‐(9,9‐didecylfluoren‐2‐yl)vinyl]‐ 2,7‐bis[4‐(9,9‐didecylfluoren‐2‐yl)vinyl]‐ ADJ eurjchem-119 314 47 phenylbenzothiazole phenylbenzothiazole NOUN eurjchem-119 314 48 ; ; PUNCT eurjchem-119 314 49     SPACE eurjchem-119 314 50 1c 1c NOUN eurjchem-119 314 51 : : PUNCT eurjchem-119 314 52     SPACE eurjchem-119 314 53 9,9‐didecyl‐2,7‐bis(n 9,9‐didecyl‐2,7‐bis(n NUM eurjchem-119 314 54 , , PUNCT eurjchem-119 314 55 n‐phenyl n‐phenyl NOUN eurjchem-119 314 56     SPACE eurjchem-119 314 57 amino)‐fluorene amino)‐fluorene PROPN eurjchem-119 314 58 ; ; PUNCT eurjchem-119 314 59     SPACE eurjchem-119 314 60 1d 1d NUM eurjchem-119 314 61 : : PUNCT eurjchem-119 314 62     SPACE eurjchem-119 314 63 ( ( PUNCT eurjchem-119 314 64 7‐benzothiazol‐2‐yl‐9,9‐didecylfluoren‐ 7‐benzothiazol‐2‐yl‐9,9‐didecylfluoren‐ NUM eurjchem-119 314 65 2‐yl)diphenylamine 2‐yl)diphenylamine NUM eurjchem-119 314 66 ; ; PUNCT eurjchem-119 314 67     SPACE eurjchem-119 314 68 1e 1e NOUN eurjchem-119 314 69 : : PUNCT eurjchem-119 314 70     SPACE eurjchem-119 314 71 ( ( PUNCT eurjchem-119 314 72 7‐[2‐(4‐benzothiazol‐2ylphenyl 7‐[2‐(4‐benzothiazol‐2ylphenyl NOUN eurjchem-119 314 73 ) ) PUNCT eurjchem-119 314 74     SPACE eurjchem-119 314 75 vinyl]‐9,9 vinyl]‐9,9 NOUN eurjchem-119 314 76     SPACE eurjchem-119 314 77 didecylfluorene‐2yl)diphenylamine didecylfluorene‐2yl)diphenylamine NOUN eurjchem-119 314 78 . . PUNCT eurjchem-119 314 79     SPACE eurjchem-119 315 1 these these DET eurjchem-119 315 2     SPACE eurjchem-119 315 3 comp‐ comp‐ NOUN eurjchem-119 315 4     SPACE eurjchem-119 315 5 ounds ound VERB eurjchem-119 315 6     SPACE eurjchem-119 315 7 were be AUX eurjchem-119 315 8     SPACE eurjchem-119 315 9 experimentally experimentally ADV eurjchem-119 315 10     SPACE eurjchem-119 315 11 synthesized synthesize VERB eurjchem-119 315 12     SPACE eurjchem-119 315 13 and and CCONJ eurjchem-119 315 14     SPACE eurjchem-119 315 15 characterized characterize VERB eurjchem-119 315 16     SPACE eurjchem-119 315 17 by by ADP eurjchem-119 315 18     SPACE eurjchem-119 315 19 belfield belfield PROPN eurjchem-119 315 20     SPACE eurjchem-119 315 21 et et PROPN eurjchem-119 315 22     SPACE eurjchem-119 315 23 al al PROPN eurjchem-119 315 24 . . PROPN eurjchem-119 315 25     SPACE eurjchem-119 316 1 as as ADP eurjchem-119 316 2     SPACE eurjchem-119 316 3 a a DET eurjchem-119 316 4     SPACE eurjchem-119 316 5 model model NOUN eurjchem-119 316 6     SPACE eurjchem-119 316 7 compounds compound NOUN eurjchem-119 316 8     SPACE eurjchem-119 316 9 for for ADP eurjchem-119 316 10     SPACE eurjchem-119 316 11 possible possible ADJ eurjchem-119 316 12     SPACE eurjchem-119 316 13 applications application NOUN eurjchem-119 316 14     SPACE eurjchem-119 316 15 in in ADP eurjchem-119 316 16     SPACE eurjchem-119 316 17 two two NUM eurjchem-119 316 18     SPACE eurjchem-119 316 19 photon photon NOUN eurjchem-119 316 20     SPACE eurjchem-119 316 21 microfabrication microfabrication NOUN eurjchem-119 316 22 , , PUNCT eurjchem-119 316 23     SPACE eurjchem-119 316 24 two two NUM eurjchem-119 316 25     SPACE eurjchem-119 316 26 photon photon NOUN eurjchem-119 316 27     SPACE eurjchem-119 316 28 photochemical photochemical ADJ eurjchem-119 316 29     SPACE eurjchem-119 316 30 transformations transformation NOUN eurjchem-119 316 31 , , PUNCT eurjchem-119 316 32     SPACE eurjchem-119 316 33 non‐destructive non‐destructive ADJ eurjchem-119 316 34     SPACE eurjchem-119 316 35 3‐d 3‐d NUM eurjchem-119 316 36     SPACE eurjchem-119 316 37 multiphoton multiphoton NOUN eurjchem-119 316 38     SPACE eurjchem-119 316 39 fluorescence fluorescence PROPN eurjchem-119 316 40     SPACE eurjchem-119 316 41 imaging imaging NOUN eurjchem-119 316 42 , , PUNCT eurjchem-119 316 43     SPACE eurjchem-119 316 44 and and CCONJ eurjchem-119 316 45     SPACE eurjchem-119 316 46 photodynamic photodynamic ADJ eurjchem-119 316 47     SPACE eurjchem-119 316 48 therapy therapy NOUN eurjchem-119 316 49     SPACE eurjchem-119 316 50 [ [ X eurjchem-119 316 51 119,137,139 119,137,139 NUM eurjchem-119 316 52 ] ] PUNCT eurjchem-119 316 53 . . PUNCT eurjchem-119 316 54     SPACE eurjchem-119 316 55 these these DET eurjchem-119 316 56     SPACE eurjchem-119 316 57 compounds compound NOUN eurjchem-119 316 58     SPACE eurjchem-119 316 59 exhibit exhibit VERB eurjchem-119 316 60     SPACE eurjchem-119 316 61 large large ADJ eurjchem-119 316 62     SPACE eurjchem-119 316 63 ( ( PUNCT eurjchem-119 316 64 600gm 600gm NOUN eurjchem-119 316 65 ) ) PUNCT eurjchem-119 316 66     SPACE eurjchem-119 316 67 cross‐sections cross‐section NOUN eurjchem-119 316 68     SPACE eurjchem-119 316 69 for for ADP eurjchem-119 316 70     SPACE eurjchem-119 316 71 1a 1a NOUN eurjchem-119 316 72     SPACE eurjchem-119 316 73 while while SCONJ eurjchem-119 316 74     SPACE eurjchem-119 316 75 studying study VERB eurjchem-119 316 76     SPACE eurjchem-119 316 77 the the DET eurjchem-119 316 78     SPACE eurjchem-119 316 79 design design NOUN eurjchem-119 316 80     SPACE eurjchem-119 316 81 of of ADP eurjchem-119 316 82     SPACE eurjchem-119 316 83 rigid‐rod rigid‐rod NOUN eurjchem-119 316 84     SPACE eurjchem-119 316 85 polymers polymer NOUN eurjchem-119 316 86     SPACE eurjchem-119 316 87 while while SCONJ eurjchem-119 316 88     SPACE eurjchem-119 316 89 2pa 2pa ADJ eurjchem-119 316 90     SPACE eurjchem-119 316 91 cross‐ cross‐ NOUN eurjchem-119 316 92 masunov masunov NOUN eurjchem-119 316 93     SPACE eurjchem-119 316 94 and and CCONJ eurjchem-119 316 95     SPACE eurjchem-119 316 96 mikhailov mikhailov PROPN eurjchem-119 316 97     SPACE eurjchem-119 316 98 / / SYM eurjchem-119 316 99     SPACE eurjchem-119 316 100 european european ADJ eurjchem-119 316 101     SPACE eurjchem-119 316 102 journal journal NOUN eurjchem-119 316 103     SPACE eurjchem-119 316 104 of of ADP eurjchem-119 316 105     SPACE eurjchem-119 316 106 chemistry chemistry NOUN eurjchem-119 316 107     SPACE eurjchem-119 316 108 1 1 NUM eurjchem-119 316 109     SPACE eurjchem-119 316 110 ( ( PUNCT eurjchem-119 316 111 2 2 NUM eurjchem-119 316 112 ) ) PUNCT eurjchem-119 316 113     SPACE eurjchem-119 316 114 ( ( PUNCT eurjchem-119 316 115 2010 2010 NUM eurjchem-119 316 116 ) ) PUNCT eurjchem-119 316 117     SPACE eurjchem-119 316 118 142­161 142­161 NUM eurjchem-119 316 119     SPACE eurjchem-119 316 120 151 151 NUM eurjchem-119 316 121     SPACE eurjchem-119 316 122 sections section NOUN eurjchem-119 316 123     SPACE eurjchem-119 316 124 of of ADP eurjchem-119 316 125     SPACE eurjchem-119 316 126 the the DET eurjchem-119 316 127     SPACE eurjchem-119 316 128 polymers polymer NOUN eurjchem-119 316 129     SPACE eurjchem-119 316 130 were be AUX eurjchem-119 316 131     SPACE eurjchem-119 316 132 reduced reduce VERB eurjchem-119 316 133     SPACE eurjchem-119 316 134 by by ADP eurjchem-119 316 135     SPACE eurjchem-119 316 136 aggregation aggregation NOUN eurjchem-119 316 137     SPACE eurjchem-119 317 1 [ [ X eurjchem-119 317 2 140 140 NUM eurjchem-119 317 3 ] ] PUNCT eurjchem-119 317 4 . . PUNCT eurjchem-119 317 5     SPACE eurjchem-119 317 6 compound compound NOUN eurjchem-119 317 7     SPACE eurjchem-119 317 8 1a 1a NOUN eurjchem-119 317 9     SPACE eurjchem-119 317 10 additionally additionally ADV eurjchem-119 317 11     SPACE eurjchem-119 317 12 exhibited exhibit VERB eurjchem-119 317 13     SPACE eurjchem-119 317 14 a a DET eurjchem-119 317 15     SPACE eurjchem-119 317 16 large large ADJ eurjchem-119 317 17     SPACE eurjchem-119 317 18 fluorescence fluorescence NOUN eurjchem-119 317 19     SPACE eurjchem-119 317 20 quantum quantum NOUN eurjchem-119 317 21     SPACE eurjchem-119 317 22 yield yield NOUN eurjchem-119 317 23 . . PUNCT eurjchem-119 317 24     SPACE eurjchem-119 318 1 the the DET eurjchem-119 318 2     SPACE eurjchem-119 318 3 good good ADJ eurjchem-119 318 4     SPACE eurjchem-119 318 5 chemical chemical NOUN eurjchem-119 318 6 , , PUNCT eurjchem-119 318 7     SPACE eurjchem-119 318 8 thermal thermal ADJ eurjchem-119 318 9 , , PUNCT eurjchem-119 318 10     SPACE eurjchem-119 318 11 and and CCONJ eurjchem-119 318 12     SPACE eurjchem-119 318 13 photochemical photochemical ADJ eurjchem-119 318 14     SPACE eurjchem-119 318 15 stability stability NOUN eurjchem-119 318 16 , , PUNCT eurjchem-119 318 17     SPACE eurjchem-119 318 18 combined combine VERB eurjchem-119 318 19     SPACE eurjchem-119 318 20 with with ADP eurjchem-119 318 21     SPACE eurjchem-119 318 22 desirable desirable VERB eurjchem-119 318 23     SPACE eurjchem-119 318 24 one‐ one‐ NOUN eurjchem-119 318 25     SPACE eurjchem-119 318 26 and and CCONJ eurjchem-119 318 27     SPACE eurjchem-119 318 28 two‐photon two‐photon NOUN eurjchem-119 318 29     SPACE eurjchem-119 318 30 absorption absorption NOUN eurjchem-119 318 31     SPACE eurjchem-119 318 32 and and CCONJ eurjchem-119 318 33     SPACE eurjchem-119 318 34 luminescence luminescence NOUN eurjchem-119 318 35     SPACE eurjchem-119 318 36 properties property NOUN eurjchem-119 318 37 , , PUNCT eurjchem-119 318 38     SPACE eurjchem-119 318 39 stand stand VERB eurjchem-119 318 40     SPACE eurjchem-119 318 41 out out ADP eurjchem-119 318 42     SPACE eurjchem-119 318 43 as as ADP eurjchem-119 318 44     SPACE eurjchem-119 318 45 characteristics characteristic NOUN eurjchem-119 318 46     SPACE eurjchem-119 318 47 of of ADP eurjchem-119 318 48     SPACE eurjchem-119 318 49 this this DET eurjchem-119 318 50     SPACE eurjchem-119 318 51 chromophore chromophore NOUN eurjchem-119 318 52     SPACE eurjchem-119 318 53 as as ADP eurjchem-119 318 54     SPACE eurjchem-119 318 55 a a DET eurjchem-119 318 56     SPACE eurjchem-119 318 57 promising promising ADJ eurjchem-119 318 58     SPACE eurjchem-119 318 59 material material NOUN eurjchem-119 318 60     SPACE eurjchem-119 318 61 for for ADP eurjchem-119 318 62     SPACE eurjchem-119 318 63 two‐photon two‐photon NOUN eurjchem-119 318 64     SPACE eurjchem-119 318 65 based base VERB eurjchem-119 318 66     SPACE eurjchem-119 318 67 technologies technology NOUN eurjchem-119 318 68     SPACE eurjchem-119 319 1 [ [ X eurjchem-119 319 2 141 141 NUM eurjchem-119 319 3 ] ] PUNCT eurjchem-119 319 4 . . PUNCT eurjchem-119 319 5     SPACE eurjchem-119 319 6 compound compound NOUN eurjchem-119 319 7     SPACE eurjchem-119 319 8 1d 1d NOUN eurjchem-119 319 9     SPACE eurjchem-119 319 10 has have AUX eurjchem-119 319 11     SPACE eurjchem-119 319 12 been be AUX eurjchem-119 319 13     SPACE eurjchem-119 319 14 previously previously ADV eurjchem-119 319 15     SPACE eurjchem-119 319 16 implemented implement VERB eurjchem-119 319 17     SPACE eurjchem-119 319 18 for for ADP eurjchem-119 319 19     SPACE eurjchem-119 319 20 in in ADP eurjchem-119 319 21     SPACE eurjchem-119 319 22 vivo vivo ADJ eurjchem-119 319 23     SPACE eurjchem-119 319 24 2pa 2pa ADJ eurjchem-119 319 25     SPACE eurjchem-119 319 26 biomedical biomedical ADJ eurjchem-119 319 27     SPACE eurjchem-119 319 28 imaging imaging NOUN eurjchem-119 319 29     SPACE eurjchem-119 319 30 applications application NOUN eurjchem-119 319 31 , , PUNCT eurjchem-119 319 32     SPACE eurjchem-119 319 33 as as ADP eurjchem-119 319 34     SPACE eurjchem-119 319 35 a a DET eurjchem-119 319 36     SPACE eurjchem-119 319 37 fluorophore fluorophore NOUN eurjchem-119 319 38     SPACE eurjchem-119 319 39 dye dye NOUN eurjchem-119 319 40     SPACE eurjchem-119 319 41 used use VERB eurjchem-119 319 42     SPACE eurjchem-119 319 43 for for ADP eurjchem-119 319 44     SPACE eurjchem-119 319 45 staining stain VERB eurjchem-119 319 46     SPACE eurjchem-119 319 47 rat rat NOUN eurjchem-119 319 48     SPACE eurjchem-119 319 49 cardiomyoblast cardiomyoblast NOUN eurjchem-119 319 50     SPACE eurjchem-119 319 51 cells cell NOUN eurjchem-119 319 52     SPACE eurjchem-119 319 53 ( ( PUNCT eurjchem-119 319 54 h9c2 h9c2 NOUN eurjchem-119 319 55 ) ) PUNCT eurjchem-119 319 56 , , PUNCT eurjchem-119 319 57     SPACE eurjchem-119 319 58 due due ADJ eurjchem-119 319 59     SPACE eurjchem-119 319 60 to to ADP eurjchem-119 319 61     SPACE eurjchem-119 319 62 its its PRON eurjchem-119 319 63     SPACE eurjchem-119 319 64 high high ADJ eurjchem-119 319 65     SPACE eurjchem-119 319 66 photostability photostability NOUN eurjchem-119 319 67 , , PUNCT eurjchem-119 319 68     SPACE eurjchem-119 319 69 fluorescence fluorescence NOUN eurjchem-119 319 70     SPACE eurjchem-119 319 71 quantum quantum NOUN eurjchem-119 319 72     SPACE eurjchem-119 319 73 yield yield NOUN eurjchem-119 319 74 , , PUNCT eurjchem-119 319 75     SPACE eurjchem-119 319 76 and and CCONJ eurjchem-119 319 77     SPACE eurjchem-119 319 78 two‐photon two‐photon NOUN eurjchem-119 319 79     SPACE eurjchem-119 319 80 absorption absorption NOUN eurjchem-119 319 81     SPACE eurjchem-119 319 82 cross‐ cross‐ NOUN eurjchem-119 319 83 section section NOUN eurjchem-119 319 84     SPACE eurjchem-119 319 85 over over ADP eurjchem-119 319 86     SPACE eurjchem-119 319 87 the the DET eurjchem-119 319 88     SPACE eurjchem-119 319 89 tunable tunable NOUN eurjchem-119 319 90     SPACE eurjchem-119 319 91 range range NOUN eurjchem-119 319 92     SPACE eurjchem-119 319 93 of of ADP eurjchem-119 319 94     SPACE eurjchem-119 319 95 commercially commercially ADV eurjchem-119 319 96     SPACE eurjchem-119 319 97 available available ADJ eurjchem-119 319 98     SPACE eurjchem-119 319 99 ti ti NOUN eurjchem-119 319 100 : : PUNCT eurjchem-119 319 101 sapphire sapphire NOUN eurjchem-119 319 102     SPACE eurjchem-119 319 103 lasers laser NOUN eurjchem-119 319 104     SPACE eurjchem-119 320 1 [ [ X eurjchem-119 320 2 142 142 NUM eurjchem-119 320 3 ] ] PUNCT eurjchem-119 320 4 . . PUNCT eurjchem-119 320 5     SPACE eurjchem-119 320 6 additionally additionally ADV eurjchem-119 320 7 , , PUNCT eurjchem-119 320 8     SPACE eurjchem-119 320 9 1d 1d NOUN eurjchem-119 320 10     SPACE eurjchem-119 320 11 has have AUX eurjchem-119 320 12     SPACE eurjchem-119 320 13 been be AUX eurjchem-119 320 14     SPACE eurjchem-119 320 15 investigated investigate VERB eurjchem-119 320 16     SPACE eurjchem-119 320 17 as as ADP eurjchem-119 320 18     SPACE eurjchem-119 320 19 a a DET eurjchem-119 320 20     SPACE eurjchem-119 320 21 potential potential ADJ eurjchem-119 320 22     SPACE eurjchem-119 320 23 2pa 2pa ADJ eurjchem-119 320 24     SPACE eurjchem-119 320 25 free‐radical free‐radical ADJ eurjchem-119 320 26     SPACE eurjchem-119 320 27 photo‐initiator photo‐initiator NOUN eurjchem-119 320 28     SPACE eurjchem-119 320 29 for for ADP eurjchem-119 320 30     SPACE eurjchem-119 320 31 three‐ three‐ PROPN eurjchem-119 320 32 dimensionally dimensionally ADV eurjchem-119 320 33     SPACE eurjchem-119 320 34 resolved resolve VERB eurjchem-119 320 35     SPACE eurjchem-119 320 36 polymerization polymerization NOUN eurjchem-119 320 37 , , PUNCT eurjchem-119 320 38     SPACE eurjchem-119 320 39 resulting result VERB eurjchem-119 320 40     SPACE eurjchem-119 320 41 in in ADP eurjchem-119 320 42     SPACE eurjchem-119 320 43 intricate intricate ADJ eurjchem-119 320 44     SPACE eurjchem-119 320 45 micro‐fabrication micro‐fabrication NOUN eurjchem-119 320 46     SPACE eurjchem-119 320 47 and and CCONJ eurjchem-119 320 48     SPACE eurjchem-119 320 49 imaging imaging NOUN eurjchem-119 320 50     SPACE eurjchem-119 321 1 [ [ X eurjchem-119 321 2 143 143 NUM eurjchem-119 321 3 ] ] PUNCT eurjchem-119 321 4 . . PUNCT eurjchem-119 321 5     SPACE eurjchem-119 322 1 of of ADP eurjchem-119 322 2     SPACE eurjchem-119 322 3 the the DET eurjchem-119 322 4     SPACE eurjchem-119 322 5 compounds compound NOUN eurjchem-119 322 6     SPACE eurjchem-119 322 7 in in ADP eurjchem-119 322 8     SPACE eurjchem-119 322 9 scheme scheme NOUN eurjchem-119 322 10     SPACE eurjchem-119 322 11 3 3 NUM eurjchem-119 322 12 , , PUNCT eurjchem-119 322 13     SPACE eurjchem-119 322 14 1c 1c NOUN eurjchem-119 322 15     SPACE eurjchem-119 322 16 and and CCONJ eurjchem-119 322 17     SPACE eurjchem-119 322 18 1d 1d NOUN eurjchem-119 322 19     SPACE eurjchem-119 322 20 have have AUX eurjchem-119 322 21     SPACE eurjchem-119 322 22 been be AUX eurjchem-119 322 23     SPACE eurjchem-119 322 24 previously previously ADV eurjchem-119 322 25     SPACE eurjchem-119 322 26 studied study VERB eurjchem-119 322 27     SPACE eurjchem-119 322 28 theoretically theoretically ADV eurjchem-119 322 29     SPACE eurjchem-119 322 30 by by ADP eurjchem-119 322 31     SPACE eurjchem-119 322 32 hales hales PROPN eurjchem-119 322 33     SPACE eurjchem-119 322 34 et et PROPN eurjchem-119 322 35     SPACE eurjchem-119 322 36 al al PROPN eurjchem-119 322 37     SPACE eurjchem-119 322 38 using use VERB eurjchem-119 322 39     SPACE eurjchem-119 322 40 indo‐ indo‐ NOUN eurjchem-119 322 41 mrd‐ci mrd‐ci PROPN eurjchem-119 322 42     SPACE eurjchem-119 322 43 with with ADP eurjchem-119 322 44     SPACE eurjchem-119 322 45 geometries geometry NOUN eurjchem-119 322 46     SPACE eurjchem-119 322 47 optimized optimize VERB eurjchem-119 322 48     SPACE eurjchem-119 322 49 with with ADP eurjchem-119 322 50     SPACE eurjchem-119 322 51 the the DET eurjchem-119 322 52     SPACE eurjchem-119 322 53 am1 am1 PROPN eurjchem-119 322 54     SPACE eurjchem-119 322 55 semi‐ semi‐ PROPN eurjchem-119 322 56 empirical empirical ADJ eurjchem-119 322 57     SPACE eurjchem-119 322 58 hamiltonian hamiltonian NOUN eurjchem-119 322 59 . . PUNCT eurjchem-119 322 60     SPACE eurjchem-119 323 1 all all DET eurjchem-119 323 2     SPACE eurjchem-119 323 3 their their PRON eurjchem-119 323 4     SPACE eurjchem-119 323 5 calculations calculation NOUN eurjchem-119 323 6     SPACE eurjchem-119 323 7 were be AUX eurjchem-119 323 8     SPACE eurjchem-119 323 9 carried carry VERB eurjchem-119 323 10     SPACE eurjchem-119 323 11 out out ADP eurjchem-119 323 12     SPACE eurjchem-119 323 13 on on ADP eurjchem-119 323 14     SPACE eurjchem-119 323 15 isolated isolated ADJ eurjchem-119 323 16     SPACE eurjchem-119 323 17 molecules molecule NOUN eurjchem-119 323 18     SPACE eurjchem-119 323 19 and and CCONJ eurjchem-119 323 20     SPACE eurjchem-119 323 21 showed show VERB eurjchem-119 323 22     SPACE eurjchem-119 323 23 strong strong ADJ eurjchem-119 323 24     SPACE eurjchem-119 323 25 qualitative qualitative NOUN eurjchem-119 323 26     SPACE eurjchem-119 323 27 and and CCONJ eurjchem-119 323 28     SPACE eurjchem-119 323 29 quantitative quantitative ADJ eurjchem-119 323 30     SPACE eurjchem-119 323 31 agreement agreement NOUN eurjchem-119 323 32     SPACE eurjchem-119 323 33 with with ADP eurjchem-119 323 34     SPACE eurjchem-119 323 35 experimentally experimentally ADV eurjchem-119 323 36     SPACE eurjchem-119 323 37 generated generate VERB eurjchem-119 323 38     SPACE eurjchem-119 323 39 spectra spectra NOUN eurjchem-119 323 40     SPACE eurjchem-119 324 1 [ [ X eurjchem-119 324 2 137 137 NUM eurjchem-119 324 3 ] ] PUNCT eurjchem-119 324 4 . . PUNCT eurjchem-119 324 5     SPACE eurjchem-119 324 6 the the DET eurjchem-119 324 7     SPACE eurjchem-119 324 8 three‐level three‐level NOUN eurjchem-119 324 9     SPACE eurjchem-119 324 10 model model NOUN eurjchem-119 324 11     SPACE eurjchem-119 324 12 developed develop VERB eurjchem-119 324 13     SPACE eurjchem-119 324 14 in in ADP eurjchem-119 324 15     SPACE eurjchem-119 324 16 their their PRON eurjchem-119 324 17     SPACE eurjchem-119 324 18 study study NOUN eurjchem-119 324 19     SPACE eurjchem-119 324 20 provided provide VERB eurjchem-119 324 21     SPACE eurjchem-119 324 22 further further ADJ eurjchem-119 324 23     SPACE eurjchem-119 324 24 insight insight NOUN eurjchem-119 324 25     SPACE eurjchem-119 324 26 into into ADP eurjchem-119 324 27     SPACE eurjchem-119 324 28 the the DET eurjchem-119 324 29     SPACE eurjchem-119 324 30 mechanisms mechanism NOUN eurjchem-119 324 31     SPACE eurjchem-119 324 32 governing govern VERB eurjchem-119 324 33     SPACE eurjchem-119 324 34 the the DET eurjchem-119 324 35     SPACE eurjchem-119 324 36 nonlinear nonlinear ADJ eurjchem-119 324 37     SPACE eurjchem-119 324 38 activity activity NOUN eurjchem-119 324 39     SPACE eurjchem-119 324 40 of of ADP eurjchem-119 324 41     SPACE eurjchem-119 324 42 2pa 2pa ADJ eurjchem-119 324 43     SPACE eurjchem-119 324 44 active active ADJ eurjchem-119 324 45     SPACE eurjchem-119 324 46 chromophores chromophore NOUN eurjchem-119 324 47     SPACE eurjchem-119 324 48 in in ADP eurjchem-119 324 49     SPACE eurjchem-119 324 50 relation relation NOUN eurjchem-119 324 51     SPACE eurjchem-119 324 52 to to ADP eurjchem-119 324 53     SPACE eurjchem-119 324 54 the the DET eurjchem-119 324 55     SPACE eurjchem-119 324 56 description description NOUN eurjchem-119 324 57     SPACE eurjchem-119 324 58 of of ADP eurjchem-119 324 59     SPACE eurjchem-119 324 60 the the DET eurjchem-119 324 61     SPACE eurjchem-119 324 62 molecular molecular ADJ eurjchem-119 324 63     SPACE eurjchem-119 324 64 states state NOUN eurjchem-119 324 65 . . PUNCT eurjchem-119 324 66     SPACE eurjchem-119 325 1 a a DET eurjchem-119 325 2     SPACE eurjchem-119 325 3 second second ADJ eurjchem-119 325 4     SPACE eurjchem-119 325 5 study study NOUN eurjchem-119 325 6     SPACE eurjchem-119 325 7 carried carry VERB eurjchem-119 325 8     SPACE eurjchem-119 325 9 out out ADP eurjchem-119 325 10     SPACE eurjchem-119 325 11 by by ADP eurjchem-119 325 12     SPACE eurjchem-119 325 13 day day NOUN eurjchem-119 325 14     SPACE eurjchem-119 325 15 et et NOUN eurjchem-119 325 16     SPACE eurjchem-119 325 17 al al PROPN eurjchem-119 325 18 . . PROPN eurjchem-119 325 19     SPACE eurjchem-119 325 20 implemented implement VERB eurjchem-119 325 21     SPACE eurjchem-119 325 22 linear linear NOUN eurjchem-119 325 23     SPACE eurjchem-119 325 24 and and CCONJ eurjchem-119 325 25     SPACE eurjchem-119 325 26 quadratic quadratic ADJ eurjchem-119 325 27     SPACE eurjchem-119 325 28 response response NOUN eurjchem-119 325 29     SPACE eurjchem-119 325 30 density density NOUN eurjchem-119 325 31     SPACE eurjchem-119 325 32 functional functional ADJ eurjchem-119 325 33     SPACE eurjchem-119 325 34 theories theory NOUN eurjchem-119 325 35     SPACE eurjchem-119 325 36 to to PART eurjchem-119 325 37     SPACE eurjchem-119 325 38 calculate calculate VERB eurjchem-119 325 39     SPACE eurjchem-119 325 40 the the DET eurjchem-119 325 41     SPACE eurjchem-119 325 42 photo‐physical photo‐physical ADJ eurjchem-119 325 43     SPACE eurjchem-119 325 44 properties property NOUN eurjchem-119 325 45     SPACE eurjchem-119 325 46 of of ADP eurjchem-119 325 47     SPACE eurjchem-119 325 48 d‐π‐a d‐π‐a NOUN eurjchem-119 325 49     SPACE eurjchem-119 325 50 molecules molecule NOUN eurjchem-119 325 51     SPACE eurjchem-119 325 52 including include VERB eurjchem-119 325 53     SPACE eurjchem-119 325 54 1d 1d NUM eurjchem-119 325 55 . . PUNCT eurjchem-119 325 56     SPACE eurjchem-119 326 1 their their PRON eurjchem-119 326 2     SPACE eurjchem-119 326 3 comparison comparison NOUN eurjchem-119 326 4     SPACE eurjchem-119 326 5 of of ADP eurjchem-119 326 6     SPACE eurjchem-119 326 7 the the DET eurjchem-119 326 8     SPACE eurjchem-119 326 9 two‐state two‐state NUM eurjchem-119 326 10     SPACE eurjchem-119 326 11 approximation approximation NOUN eurjchem-119 326 12     SPACE eurjchem-119 326 13 and and CCONJ eurjchem-119 326 14     SPACE eurjchem-119 326 15 with with ADP eurjchem-119 326 16     SPACE eurjchem-119 326 17 calculation calculation NOUN eurjchem-119 326 18     SPACE eurjchem-119 326 19 of of ADP eurjchem-119 326 20     SPACE eurjchem-119 326 21 2pa 2pa NOUN eurjchem-119 326 22     SPACE eurjchem-119 326 23 via via ADP eurjchem-119 326 24     SPACE eurjchem-119 326 25 the the DET eurjchem-119 326 26     SPACE eurjchem-119 326 27 sos sos NOUN eurjchem-119 326 28     SPACE eurjchem-119 326 29 method method NOUN eurjchem-119 326 30     SPACE eurjchem-119 326 31 including include VERB eurjchem-119 326 32     SPACE eurjchem-119 326 33 higher high ADJ eurjchem-119 326 34     SPACE eurjchem-119 326 35 energy energy NOUN eurjchem-119 326 36     SPACE eurjchem-119 326 37 states state NOUN eurjchem-119 326 38     SPACE eurjchem-119 326 39 drew draw VERB eurjchem-119 326 40     SPACE eurjchem-119 326 41 a a DET eurjchem-119 326 42     SPACE eurjchem-119 326 43 conclusion conclusion NOUN eurjchem-119 326 44     SPACE eurjchem-119 326 45 that that SCONJ eurjchem-119 326 46     SPACE eurjchem-119 326 47 the the DET eurjchem-119 326 48     SPACE eurjchem-119 326 49 inclusion inclusion NOUN eurjchem-119 326 50     SPACE eurjchem-119 326 51 of of ADP eurjchem-119 326 52     SPACE eurjchem-119 326 53 higher high ADJ eurjchem-119 326 54     SPACE eurjchem-119 326 55 energy energy NOUN eurjchem-119 326 56     SPACE eurjchem-119 326 57 states state NOUN eurjchem-119 326 58     SPACE eurjchem-119 326 59 was be AUX eurjchem-119 326 60     SPACE eurjchem-119 326 61 necessary necessary ADJ eurjchem-119 326 62     SPACE eurjchem-119 326 63 in in ADP eurjchem-119 326 64     SPACE eurjchem-119 326 65 description description NOUN eurjchem-119 326 66     SPACE eurjchem-119 326 67 of of ADP eurjchem-119 326 68     SPACE eurjchem-119 326 69 2pa 2pa NOUN eurjchem-119 326 70     SPACE eurjchem-119 327 1 [ [ X eurjchem-119 327 2 144,145 144,145 NUM eurjchem-119 327 3 ] ] PUNCT eurjchem-119 327 4 . . PUNCT eurjchem-119 327 5     SPACE eurjchem-119 327 6 in in ADP eurjchem-119 327 7     SPACE eurjchem-119 327 8 this this DET eurjchem-119 327 9     SPACE eurjchem-119 327 10 subsection subsection NOUN eurjchem-119 327 11     SPACE eurjchem-119 327 12 we we PRON eurjchem-119 327 13     SPACE eurjchem-119 327 14 also also ADV eurjchem-119 327 15     SPACE eurjchem-119 327 16 use use VERB eurjchem-119 327 17     SPACE eurjchem-119 327 18 sos sos PROPN eurjchem-119 327 19     SPACE eurjchem-119 327 20 approach approach NOUN eurjchem-119 327 21 , , PUNCT eurjchem-119 327 22     SPACE eurjchem-119 327 23 calculate calculate NOUN eurjchem-119 327 24     SPACE eurjchem-119 327 25 state‐to‐state state‐to‐state PROPN eurjchem-119 327 26     SPACE eurjchem-119 327 27 transition transition NOUN eurjchem-119 327 28     SPACE eurjchem-119 327 29 dipole dipole NOUN eurjchem-119 327 30     SPACE eurjchem-119 327 31 moments moment NOUN eurjchem-119 327 32 i i PRON eurjchem-119 327 33 nm nm VERB eurjchem-119 327 34 using use VERB eurjchem-119 327 35     SPACE eurjchem-119 327 36 atda atda NOUN eurjchem-119 327 37     SPACE eurjchem-119 327 38 as as SCONJ eurjchem-119 327 39     SPACE eurjchem-119 327 40 detailed detailed ADJ eurjchem-119 327 41     SPACE eurjchem-119 327 42 in in ADP eurjchem-119 327 43     SPACE eurjchem-119 327 44 subsection subsection NOUN eurjchem-119 327 45     SPACE eurjchem-119 327 46 2.1 2.1 NUM eurjchem-119 327 47     SPACE eurjchem-119 327 48 and and CCONJ eurjchem-119 327 49     SPACE eurjchem-119 327 50 employ employ VERB eurjchem-119 327 51     SPACE eurjchem-119 327 52 them they PRON eurjchem-119 327 53     SPACE eurjchem-119 327 54 to to PART eurjchem-119 327 55     SPACE eurjchem-119 327 56 identify identify VERB eurjchem-119 327 57     SPACE eurjchem-119 327 58 the the DET eurjchem-119 327 59     SPACE eurjchem-119 327 60 essential essential ADJ eurjchem-119 327 61     SPACE eurjchem-119 327 62 states state NOUN eurjchem-119 327 63     SPACE eurjchem-119 327 64 governing govern VERB eurjchem-119 327 65     SPACE eurjchem-119 327 66 the the DET eurjchem-119 327 67     SPACE eurjchem-119 327 68 2pa 2pa ADJ eurjchem-119 327 69     SPACE eurjchem-119 327 70 process process NOUN eurjchem-119 327 71 . . PUNCT eurjchem-119 327 72     SPACE eurjchem-119 328 1 our our PRON eurjchem-119 328 2     SPACE eurjchem-119 328 3 aim aim NOUN eurjchem-119 328 4     SPACE eurjchem-119 328 5 is be AUX eurjchem-119 328 6     SPACE eurjchem-119 328 7 to to PART eurjchem-119 328 8     SPACE eurjchem-119 328 9 validate validate VERB eurjchem-119 328 10     SPACE eurjchem-119 328 11 atda atda NOUN eurjchem-119 328 12     SPACE eurjchem-119 328 13 by by ADP eurjchem-119 328 14     SPACE eurjchem-119 328 15 using use VERB eurjchem-119 328 16     SPACE eurjchem-119 328 17 these these DET eurjchem-119 328 18     SPACE eurjchem-119 328 19 approximate approximate NOUN eurjchem-119 328 20 i i PRON eurjchem-119 328 21 nm nm VERB eurjchem-119 328 22     SPACE eurjchem-119 328 23 to to PART eurjchem-119 328 24     SPACE eurjchem-119 328 25 predict predict VERB eurjchem-119 328 26     SPACE eurjchem-119 328 27 the the DET eurjchem-119 328 28     SPACE eurjchem-119 328 29 resonant resonant NOUN eurjchem-119 328 30     SPACE eurjchem-119 328 31 2pa 2pa ADJ eurjchem-119 328 32     SPACE eurjchem-119 328 33 cross‐sections cross‐section NOUN eurjchem-119 328 34     SPACE eurjchem-119 328 35 with with ADP eurjchem-119 328 36     SPACE eurjchem-119 328 37 sos sos PROPN eurjchem-119 328 38     SPACE eurjchem-119 328 39 models model NOUN eurjchem-119 328 40     SPACE eurjchem-119 328 41 and and CCONJ eurjchem-119 328 42     SPACE eurjchem-119 328 43 compare compare NOUN eurjchem-119 328 44     SPACE eurjchem-119 328 45 them they PRON eurjchem-119 328 46     SPACE eurjchem-119 328 47 to to ADP eurjchem-119 328 48     SPACE eurjchem-119 328 49 ceo ceo NOUN eurjchem-119 328 50     SPACE eurjchem-119 328 51 results result NOUN eurjchem-119 328 52     SPACE eurjchem-119 328 53 as as ADV eurjchem-119 328 54     SPACE eurjchem-119 328 55 well well ADV eurjchem-119 328 56     SPACE eurjchem-119 328 57 as as ADP eurjchem-119 328 58     SPACE eurjchem-119 328 59 experimental experimental ADJ eurjchem-119 328 60     SPACE eurjchem-119 328 61 values value NOUN eurjchem-119 328 62 . . PUNCT eurjchem-119 328 63     SPACE eurjchem-119 329 1 linear linear ADJ eurjchem-119 329 2     SPACE eurjchem-119 329 3 response response NOUN eurjchem-119 329 4     SPACE eurjchem-119 329 5 td‐dft td‐dft NOUN eurjchem-119 329 6     SPACE eurjchem-119 329 7 allows allow VERB eurjchem-119 329 8     SPACE eurjchem-119 329 9 one one NOUN eurjchem-119 329 10     SPACE eurjchem-119 329 11 to to PART eurjchem-119 329 12     SPACE eurjchem-119 329 13 obtain obtain VERB eurjchem-119 329 14     SPACE eurjchem-119 329 15 transition transition NOUN eurjchem-119 329 16     SPACE eurjchem-119 329 17 dipole dipole NOUN eurjchem-119 329 18     SPACE eurjchem-119 329 19 moments moment NOUN eurjchem-119 329 20     SPACE eurjchem-119 329 21 and and CCONJ eurjchem-119 329 22     SPACE eurjchem-119 329 23 transition transition NOUN eurjchem-119 329 24     SPACE eurjchem-119 329 25 energies energy NOUN eurjchem-119 329 26     SPACE eurjchem-119 329 27 from from ADP eurjchem-119 329 28     SPACE eurjchem-119 329 29 the the DET eurjchem-119 329 30     SPACE eurjchem-119 329 31 ground ground NOUN eurjchem-119 329 32     SPACE eurjchem-119 329 33 state state NOUN eurjchem-119 329 34     SPACE eurjchem-119 329 35 to to ADP eurjchem-119 329 36     SPACE eurjchem-119 329 37 a a DET eurjchem-119 329 38     SPACE eurjchem-119 329 39 manifold manifold NOUN eurjchem-119 329 40     SPACE eurjchem-119 329 41 of of ADP eurjchem-119 329 42     SPACE eurjchem-119 329 43 excited excited ADJ eurjchem-119 329 44     SPACE eurjchem-119 329 45 states state NOUN eurjchem-119 329 46 . . PUNCT eurjchem-119 329 47     SPACE eurjchem-119 329 48 these these DET eurjchem-119 329 49     SPACE eurjchem-119 329 50 values value NOUN eurjchem-119 329 51     SPACE eurjchem-119 329 52 are be AUX eurjchem-119 329 53     SPACE eurjchem-119 329 54 sufficient sufficient ADJ eurjchem-119 329 55     SPACE eurjchem-119 329 56 to to PART eurjchem-119 329 57     SPACE eurjchem-119 329 58 calculate calculate VERB eurjchem-119 329 59     SPACE eurjchem-119 329 60 a a DET eurjchem-119 329 61     SPACE eurjchem-119 329 62 1pa 1pa NOUN eurjchem-119 329 63     SPACE eurjchem-119 329 64 spectrum spectrum NOUN eurjchem-119 329 65 . . PUNCT eurjchem-119 329 66     SPACE eurjchem-119 330 1 predictions prediction NOUN eurjchem-119 330 2     SPACE eurjchem-119 330 3 of of ADP eurjchem-119 330 4     SPACE eurjchem-119 330 5 2pa 2pa NOUN eurjchem-119 330 6     SPACE eurjchem-119 330 7 are be AUX eurjchem-119 330 8     SPACE eurjchem-119 330 9 more more ADV eurjchem-119 330 10     SPACE eurjchem-119 330 11 involved involve VERB eurjchem-119 330 12 . . PUNCT eurjchem-119 330 13     SPACE eurjchem-119 330 14 for for ADP eurjchem-119 330 15     SPACE eurjchem-119 330 16 a a DET eurjchem-119 330 17     SPACE eurjchem-119 330 18 single single ADJ eurjchem-119 330 19     SPACE eurjchem-119 330 20 linear linear NOUN eurjchem-119 330 21     SPACE eurjchem-119 330 22 polarized polarize VERB eurjchem-119 330 23     SPACE eurjchem-119 330 24 laser laser NOUN eurjchem-119 330 25     SPACE eurjchem-119 330 26 beam beam NOUN eurjchem-119 330 27 , , PUNCT eurjchem-119 330 28     SPACE eurjchem-119 330 29 the the DET eurjchem-119 330 30     SPACE eurjchem-119 330 31 2pa 2pa ADJ eurjchem-119 330 32     SPACE eurjchem-119 330 33 cross‐section cross‐section NOUN eurjchem-119 330 34 , , PUNCT eurjchem-119 330 35     SPACE eurjchem-119 330 36 averaged average VERB eurjchem-119 330 37     SPACE eurjchem-119 330 38 over over ADP eurjchem-119 330 39     SPACE eurjchem-119 330 40 isotropic isotropic NOUN eurjchem-119 330 41     SPACE eurjchem-119 330 42 molecular molecular ADJ eurjchem-119 330 43     SPACE eurjchem-119 330 44 orientation orientation NOUN eurjchem-119 330 45     SPACE eurjchem-119 330 46 can can AUX eurjchem-119 330 47     SPACE eurjchem-119 330 48 be be AUX eurjchem-119 330 49     SPACE eurjchem-119 330 50 expressed express VERB eurjchem-119 330 51     SPACE eurjchem-119 330 52 in in ADP eurjchem-119 330 53     SPACE eurjchem-119 330 54 cgs cgs NOUN eurjchem-119 330 55     SPACE eurjchem-119 330 56 units unit NOUN eurjchem-119 330 57     SPACE eurjchem-119 330 58 as as SCONJ eurjchem-119 330 59     SPACE eurjchem-119 330 60 follows follow VERB eurjchem-119 330 61     SPACE eurjchem-119 330 62 [ [ X eurjchem-119 330 63 146 146 NUM eurjchem-119 330 64 ] ] SYM eurjchem-119 330 65 : : PUNCT eurjchem-119 330 66         SPACE eurjchem-119 330 67   NOUN eurjchem-119 330 68   PROPN eurjchem-119 330 69   PROPN eurjchem-119 330 70   PROPN eurjchem-119 330 71   ADJ eurjchem-119 330 72 3 3 NUM eurjchem-119 330 73 , , PUNCT eurjchem-119 330 74 * * PUNCT eurjchem-119 330 75 * * NOUN eurjchem-119 330 76 2 2 NUM eurjchem-119 330 77 23 23 NUM eurjchem-119 330 78 2 2 NUM eurjchem-119 330 79 22 22 NUM eurjchem-119 330 80 15 15 NUM eurjchem-119 330 81 8 8 NUM eurjchem-119 330 82 ba ba NOUN eurjchem-119 330 83 ababbbaapa ababbbaapa VERB eurjchem-119 330 84 mmmmg mmmmg PROPN eurjchem-119 330 85 c c PROPN eurjchem-119 331 1   PROPN eurjchem-119 331 2                           SPACE eurjchem-119 331 3 ( ( PUNCT eurjchem-119 331 4 16 16 NUM eurjchem-119 331 5 ) ) PUNCT eurjchem-119 331 6         SPACE eurjchem-119 331 7 here here ADV eurjchem-119 331 8     SPACE eurjchem-119 331 9 a a DET eurjchem-119 331 10 , , PUNCT eurjchem-119 331 11 b b NOUN eurjchem-119 331 12     SPACE eurjchem-119 331 13 = = NOUN eurjchem-119 331 14     SPACE eurjchem-119 331 15 x x NOUN eurjchem-119 331 16 , , PUNCT eurjchem-119 331 17 y y PROPN eurjchem-119 331 18 , , PUNCT eurjchem-119 331 19 z z PROPN eurjchem-119 331 20 , , PUNCT eurjchem-119 331 21     SPACE eurjchem-119 331 22 and and CCONJ eurjchem-119 331 23     SPACE eurjchem-119 331 24 m m VERB eurjchem-119 331 25     SPACE eurjchem-119 331 26 is be AUX eurjchem-119 331 27     SPACE eurjchem-119 331 28 so‐called so‐calle VERB eurjchem-119 331 29     SPACE eurjchem-119 331 30 2pa 2pa ADJ eurjchem-119 331 31     SPACE eurjchem-119 331 32 transition transition NOUN eurjchem-119 331 33     SPACE eurjchem-119 331 34 moment moment NOUN eurjchem-119 331 35 , , PUNCT eurjchem-119 331 36     SPACE eurjchem-119 331 37 expressed express VERB eurjchem-119 331 38     SPACE eurjchem-119 331 39 as as ADP eurjchem-119 331 40     SPACE eurjchem-119 331 41 the the DET eurjchem-119 331 42     SPACE eurjchem-119 331 43 sos sos NOUN eurjchem-119 331 44     SPACE eurjchem-119 331 45 via via ADP eurjchem-119 331 46     SPACE eurjchem-119 331 47 transition transition NOUN eurjchem-119 331 48     SPACE eurjchem-119 331 49 dipoles dipole NOUN eurjchem-119 331 50     SPACE eurjchem-119 331 51 between between ADP eurjchem-119 331 52     SPACE eurjchem-119 331 53 the the DET eurjchem-119 331 54     SPACE eurjchem-119 331 55 excited excited ADJ eurjchem-119 331 56     SPACE eurjchem-119 331 57 states state NOUN eurjchem-119 331 58 : : PUNCT eurjchem-119 331 59         SPACE eurjchem-119 331 60   PROPN eurjchem-119 332 1   PROPN eurjchem-119 332 2   PROPN eurjchem-119 333 1   NOUN eurjchem-119 334 1   PROPN eurjchem-119 334 2   PROPN eurjchem-119 334 3   PROPN eurjchem-119 335 1   PROPN eurjchem-119 335 2   NOUN eurjchem-119 335 3   PROPN eurjchem-119 335 4   PROPN eurjchem-119 335 5   PROPN eurjchem-119 335 6 n n CCONJ eurjchem-119 336 1 k k NOUN eurjchem-119 336 2 kg kg INTJ eurjchem-119 337 1 i i PRON eurjchem-119 337 2 kg kg INTJ eurjchem-119 338 1 j j NOUN eurjchem-119 338 2 fk fk INTJ eurjchem-119 339 1 j j NOUN eurjchem-119 340 1 kg kg INTJ eurjchem-119 341 1 i i PRON eurjchem-119 341 2 fk fk INTJ eurjchem-119 341 3 ij ij INTJ eurjchem-119 342 1 i i PRON eurjchem-119 342 2 m m VERB eurjchem-119 342 3   NOUN eurjchem-119 342 4   PUNCT eurjchem-119 342 5   NOUN eurjchem-119 342 6 2 2 NUM eurjchem-119 342 7 1 1 NUM eurjchem-119 342 8                                                                                         SPACE eurjchem-119 342 9 ( ( PUNCT eurjchem-119 342 10 17 17 NUM eurjchem-119 342 11 ) ) PUNCT eurjchem-119 342 12         SPACE eurjchem-119 342 13 here here ADV eurjchem-119 342 14     SPACE eurjchem-119 342 15 g(2ω g(2ω NOUN eurjchem-119 342 16 ) ) PUNCT eurjchem-119 342 17     SPACE eurjchem-119 342 18 is be AUX eurjchem-119 342 19     SPACE eurjchem-119 342 20 the the DET eurjchem-119 342 21     SPACE eurjchem-119 342 22 lorentzian lorentzian ADJ eurjchem-119 342 23     SPACE eurjchem-119 342 24 lineshape lineshape NOUN eurjchem-119 342 25 . . PUNCT eurjchem-119 342 26     SPACE eurjchem-119 342 27 in in ADP eurjchem-119 342 28     SPACE eurjchem-119 342 29 this this DET eurjchem-119 342 30     SPACE eurjchem-119 342 31 expression expression NOUN eurjchem-119 342 32 , , PUNCT eurjchem-119 342 33     SPACE eurjchem-119 342 34 the the DET eurjchem-119 342 35     SPACE eurjchem-119 342 36 summation summation NOUN eurjchem-119 342 37     SPACE eurjchem-119 342 38 runs run NOUN eurjchem-119 342 39     SPACE eurjchem-119 342 40 over over ADP eurjchem-119 342 41     SPACE eurjchem-119 342 42 all all PRON eurjchem-119 342 43     SPACE eurjchem-119 342 44 the the DET eurjchem-119 342 45     SPACE eurjchem-119 342 46 excited excited ADJ eurjchem-119 342 47     SPACE eurjchem-119 342 48 states state NOUN eurjchem-119 342 49 ; ; PUNCT eurjchem-119 342 50     SPACE eurjchem-119 342 51 and and CCONJ eurjchem-119 342 52     SPACE eurjchem-119 342 53 the the DET eurjchem-119 342 54     SPACE eurjchem-119 342 55 transition transition NOUN eurjchem-119 342 56     SPACE eurjchem-119 342 57 dipole dipole NOUN eurjchem-119 342 58     SPACE eurjchem-119 342 59 moments moment NOUN eurjchem-119 342 60     SPACE eurjchem-119 342 61 between between ADP eurjchem-119 342 62     SPACE eurjchem-119 342 63 the the DET eurjchem-119 342 64     SPACE eurjchem-119 342 65 f‐th f‐th NOUN eurjchem-119 342 66     SPACE eurjchem-119 342 67 and and CCONJ eurjchem-119 342 68     SPACE eurjchem-119 342 69 k‐th k‐th PROPN eurjchem-119 342 70     SPACE eurjchem-119 342 71 excited excite VERB eurjchem-119 342 72     SPACE eurjchem-119 342 73 states state NOUN eurjchem-119 342 74     SPACE eurjchem-119 342 75 ( ( PUNCT eurjchem-119 342 76 permanent permanent ADJ eurjchem-119 342 77     SPACE eurjchem-119 342 78 dipoles dipole NOUN eurjchem-119 342 79 , , PUNCT eurjchem-119 342 80     SPACE eurjchem-119 342 81 when when SCONJ eurjchem-119 342 82     SPACE eurjchem-119 342 83 f f X eurjchem-119 342 84       SPACE eurjchem-119 342 85 = = NOUN eurjchem-119 342 86     SPACE eurjchem-119 342 87 k k NOUN eurjchem-119 342 88 ) ) PUNCT eurjchem-119 342 89     SPACE eurjchem-119 342 90 are be AUX eurjchem-119 342 91         SPACE eurjchem-119 342 92 fkkfkf fkkfkf ADJ eurjchem-119 342 93   NOUN eurjchem-119 342 94   ADP eurjchem-119 342 95 00 00 NOUN eurjchem-119 342 96                                                                             SPACE eurjchem-119 342 97 ( ( PUNCT eurjchem-119 342 98 18 18 NUM eurjchem-119 342 99 ) ) PUNCT eurjchem-119 342 100     SPACE eurjchem-119 342 101 to to PART eurjchem-119 342 102     SPACE eurjchem-119 342 103 predict predict VERB eurjchem-119 342 104     SPACE eurjchem-119 342 105 a a DET eurjchem-119 342 106     SPACE eurjchem-119 342 107 2pa 2pa ADJ eurjchem-119 342 108     SPACE eurjchem-119 342 109 spectrum spectrum NOUN eurjchem-119 342 110     SPACE eurjchem-119 342 111 one one NUM eurjchem-119 342 112     SPACE eurjchem-119 342 113 needs need VERB eurjchem-119 342 114     SPACE eurjchem-119 342 115 transition transition NOUN eurjchem-119 342 116     SPACE eurjchem-119 342 117 dipole dipole NOUN eurjchem-119 342 118     SPACE eurjchem-119 342 119 moments moment NOUN eurjchem-119 342 120     SPACE eurjchem-119 342 121 between between ADP eurjchem-119 342 122     SPACE eurjchem-119 342 123 excited excited ADJ eurjchem-119 342 124     SPACE eurjchem-119 342 125 states state NOUN eurjchem-119 342 126     SPACE eurjchem-119 342 127 and and CCONJ eurjchem-119 342 128     SPACE eurjchem-119 342 129 permanent permanent ADJ eurjchem-119 342 130     SPACE eurjchem-119 342 131 dipole dipole NOUN eurjchem-119 342 132     SPACE eurjchem-119 342 133 moments moment NOUN eurjchem-119 342 134     SPACE eurjchem-119 342 135 for for ADP eurjchem-119 342 136     SPACE eurjchem-119 342 137 infinite infinite VERB eurjchem-119 342 138     SPACE eurjchem-119 342 139 number number NOUN eurjchem-119 342 140     SPACE eurjchem-119 342 141 of of ADP eurjchem-119 342 142     SPACE eurjchem-119 342 143 excited excited ADJ eurjchem-119 342 144     SPACE eurjchem-119 342 145 states state NOUN eurjchem-119 342 146 . . PUNCT eurjchem-119 342 147     SPACE eurjchem-119 343 1 these these DET eurjchem-119 343 2     SPACE eurjchem-119 343 3 values value NOUN eurjchem-119 343 4     SPACE eurjchem-119 343 5 can can AUX eurjchem-119 343 6     SPACE eurjchem-119 343 7 be be AUX eurjchem-119 343 8     SPACE eurjchem-119 343 9 obtained obtain VERB eurjchem-119 343 10     SPACE eurjchem-119 343 11 only only ADV eurjchem-119 343 12     SPACE eurjchem-119 343 13 if if SCONJ eurjchem-119 343 14     SPACE eurjchem-119 343 15 one one NUM eurjchem-119 343 16     SPACE eurjchem-119 343 17 retains retain VERB eurjchem-119 343 18     SPACE eurjchem-119 343 19 the the DET eurjchem-119 343 20     SPACE eurjchem-119 343 21 terms term NOUN eurjchem-119 343 22     SPACE eurjchem-119 343 23 quadratic quadratic ADJ eurjchem-119 343 24     SPACE eurjchem-119 343 25 in in ADP eurjchem-119 343 26     SPACE eurjchem-119 343 27 external external ADJ eurjchem-119 343 28     SPACE eurjchem-119 343 29 field field NOUN eurjchem-119 343 30     SPACE eurjchem-119 343 31 while while SCONJ eurjchem-119 343 32     SPACE eurjchem-119 343 33 solving solve VERB eurjchem-119 343 34     SPACE eurjchem-119 343 35 the the DET eurjchem-119 343 36     SPACE eurjchem-119 343 37 time‐dependent time‐dependent NOUN eurjchem-119 343 38     SPACE eurjchem-119 343 39 equations equation NOUN eurjchem-119 343 40 . . PUNCT eurjchem-119 343 41     SPACE eurjchem-119 344 1 this this DET eurjchem-119 344 2     SPACE eurjchem-119 344 3 quadratic quadratic ADJ eurjchem-119 344 4     SPACE eurjchem-119 344 5 approximation approximation NOUN eurjchem-119 344 6     SPACE eurjchem-119 344 7 uses use VERB eurjchem-119 344 8     SPACE eurjchem-119 344 9 the the DET eurjchem-119 344 10     SPACE eurjchem-119 344 11 states state NOUN eurjchem-119 344 12     SPACE eurjchem-119 344 13 obtained obtain VERB eurjchem-119 344 14     SPACE eurjchem-119 344 15 in in ADP eurjchem-119 344 16     SPACE eurjchem-119 344 17 the the DET eurjchem-119 344 18     SPACE eurjchem-119 344 19 linear linear ADJ eurjchem-119 344 20     SPACE eurjchem-119 344 21 response response NOUN eurjchem-119 344 22     SPACE eurjchem-119 344 23 approximation approximation NOUN eurjchem-119 344 24     SPACE eurjchem-119 344 25 as as ADP eurjchem-119 344 26     SPACE eurjchem-119 344 27 the the DET eurjchem-119 344 28     SPACE eurjchem-119 344 29 basis basis NOUN eurjchem-119 344 30 , , PUNCT eurjchem-119 344 31     SPACE eurjchem-119 344 32 and and CCONJ eurjchem-119 344 33     SPACE eurjchem-119 344 34 involves involve VERB eurjchem-119 344 35     SPACE eurjchem-119 344 36 summation summation NOUN eurjchem-119 344 37     SPACE eurjchem-119 344 38 over over ADP eurjchem-119 344 39     SPACE eurjchem-119 344 40 infinite infinite VERB eurjchem-119 344 41     SPACE eurjchem-119 344 42 number number NOUN eurjchem-119 344 43     SPACE eurjchem-119 344 44 of of ADP eurjchem-119 344 45     SPACE eurjchem-119 344 46 these these DET eurjchem-119 344 47     SPACE eurjchem-119 344 48 states state NOUN eurjchem-119 344 49 . . PUNCT eurjchem-119 344 50     SPACE eurjchem-119 345 1 this this DET eurjchem-119 345 2     SPACE eurjchem-119 345 3 summation summation NOUN eurjchem-119 345 4     SPACE eurjchem-119 345 5 can can AUX eurjchem-119 345 6     SPACE eurjchem-119 345 7 also also ADV eurjchem-119 345 8     SPACE eurjchem-119 345 9 be be AUX eurjchem-119 345 10     SPACE eurjchem-119 345 11 replaced replace VERB eurjchem-119 345 12     SPACE eurjchem-119 345 13 by by ADP eurjchem-119 345 14     SPACE eurjchem-119 345 15 linear linear NOUN eurjchem-119 345 16     SPACE eurjchem-119 345 17 equations equation NOUN eurjchem-119 345 18 , , PUNCT eurjchem-119 345 19     SPACE eurjchem-119 345 20 as as SCONJ eurjchem-119 345 21     SPACE eurjchem-119 345 22 it it PRON eurjchem-119 345 23     SPACE eurjchem-119 345 24 is be AUX eurjchem-119 345 25     SPACE eurjchem-119 345 26 done do VERB eurjchem-119 345 27     SPACE eurjchem-119 345 28 in in ADP eurjchem-119 345 29     SPACE eurjchem-119 345 30 qr‐dft qr‐dft PROPN eurjchem-119 345 31 . . PUNCT eurjchem-119 345 32     SPACE eurjchem-119 345 33 alternatively alternatively ADV eurjchem-119 345 34 , , PUNCT eurjchem-119 345 35     SPACE eurjchem-119 345 36 one one NOUN eurjchem-119 345 37     SPACE eurjchem-119 345 38 can can AUX eurjchem-119 345 39     SPACE eurjchem-119 345 40 carry carry VERB eurjchem-119 345 41     SPACE eurjchem-119 345 42 out out ADP eurjchem-119 345 43     SPACE eurjchem-119 345 44 explicit explicit ADJ eurjchem-119 345 45     SPACE eurjchem-119 345 46 summation summation NOUN eurjchem-119 345 47     SPACE eurjchem-119 345 48 over over ADP eurjchem-119 345 49     SPACE eurjchem-119 345 50 a a DET eurjchem-119 345 51     SPACE eurjchem-119 345 52 sufficient sufficient ADJ eurjchem-119 345 53     SPACE eurjchem-119 345 54 number number NOUN eurjchem-119 345 55     SPACE eurjchem-119 345 56 of of ADP eurjchem-119 345 57     SPACE eurjchem-119 345 58 the the DET eurjchem-119 345 59     SPACE eurjchem-119 345 60 lowest low ADJ eurjchem-119 345 61     SPACE eurjchem-119 345 62 excited excited ADJ eurjchem-119 345 63     SPACE eurjchem-119 345 64 states state NOUN eurjchem-119 345 65 . . PUNCT eurjchem-119 345 66     SPACE eurjchem-119 346 1 the the DET eurjchem-119 346 2     SPACE eurjchem-119 346 3 state state NOUN eurjchem-119 346 4     SPACE eurjchem-119 346 5 to to ADP eurjchem-119 346 6     SPACE eurjchem-119 346 7 state state NOUN eurjchem-119 346 8     SPACE eurjchem-119 346 9 transition transition NOUN eurjchem-119 346 10     SPACE eurjchem-119 346 11 dipoles dipole NOUN eurjchem-119 346 12     SPACE eurjchem-119 346 13 and and CCONJ eurjchem-119 346 14     SPACE eurjchem-119 346 15 permanent permanent ADJ eurjchem-119 346 16     SPACE eurjchem-119 346 17 excited excited ADJ eurjchem-119 346 18     SPACE eurjchem-119 346 19 state state NOUN eurjchem-119 346 20     SPACE eurjchem-119 346 21 dipoles dipole NOUN eurjchem-119 346 22     SPACE eurjchem-119 346 23 can can AUX eurjchem-119 346 24     SPACE eurjchem-119 346 25 also also ADV eurjchem-119 346 26     SPACE eurjchem-119 346 27 be be AUX eurjchem-119 346 28     SPACE eurjchem-119 346 29 approximated approximate VERB eurjchem-119 346 30     SPACE eurjchem-119 346 31 using use VERB eurjchem-119 346 32     SPACE eurjchem-119 346 33 atda atda NOUN eurjchem-119 346 34 , , PUNCT eurjchem-119 346 35     SPACE eurjchem-119 346 36 and and CCONJ eurjchem-119 346 37     SPACE eurjchem-119 346 38 substituted substitute VERB eurjchem-119 346 39     SPACE eurjchem-119 346 40 in in ADP eurjchem-119 346 41     SPACE eurjchem-119 346 42 eq eq NOUN eurjchem-119 346 43 . . PROPN eurjchem-119 346 44     SPACE eurjchem-119 347 1 ( ( PUNCT eurjchem-119 347 2 16 16 NUM eurjchem-119 347 3 ) ) PUNCT eurjchem-119 347 4     SPACE eurjchem-119 347 5 to to PART eurjchem-119 347 6     SPACE eurjchem-119 347 7 predict predict VERB eurjchem-119 347 8     SPACE eurjchem-119 347 9 2pa 2pa ADJ eurjchem-119 347 10 . . PUNCT eurjchem-119 347 11     SPACE eurjchem-119 347 12 transition transition NOUN eurjchem-119 347 13     SPACE eurjchem-119 347 14 energies energy NOUN eurjchem-119 347 15     SPACE eurjchem-119 347 16 and and CCONJ eurjchem-119 347 17     SPACE eurjchem-119 347 18 ground ground NOUN eurjchem-119 347 19     SPACE eurjchem-119 347 20 to to PART eurjchem-119 347 21     SPACE eurjchem-119 347 22 excited excited ADJ eurjchem-119 347 23     SPACE eurjchem-119 347 24 transition transition NOUN eurjchem-119 347 25     SPACE eurjchem-119 347 26 dipoles dipole NOUN eurjchem-119 347 27     SPACE eurjchem-119 347 28 remain remain VERB eurjchem-119 347 29     SPACE eurjchem-119 347 30 in in ADP eurjchem-119 347 31     SPACE eurjchem-119 347 32 atda atda NOUN eurjchem-119 347 33     SPACE eurjchem-119 347 34 identical identical ADJ eurjchem-119 347 35     SPACE eurjchem-119 347 36 to to ADP eurjchem-119 347 37     SPACE eurjchem-119 347 38 the the DET eurjchem-119 347 39     SPACE eurjchem-119 347 40 ones one NOUN eurjchem-119 347 41     SPACE eurjchem-119 347 42 obtained obtain VERB eurjchem-119 347 43     SPACE eurjchem-119 347 44 in in ADP eurjchem-119 347 45     SPACE eurjchem-119 347 46 full full ADJ eurjchem-119 347 47     SPACE eurjchem-119 347 48 linear linear ADJ eurjchem-119 347 49     SPACE eurjchem-119 347 50 response response NOUN eurjchem-119 347 51     SPACE eurjchem-119 347 52 td‐dft td‐dft NOUN eurjchem-119 347 53     SPACE eurjchem-119 347 54 calculations calculation NOUN eurjchem-119 347 55 . . PUNCT eurjchem-119 347 56     SPACE eurjchem-119 347 57 at at ADP eurjchem-119 347 58     SPACE eurjchem-119 347 59 the the DET eurjchem-119 347 60     SPACE eurjchem-119 347 61 same same ADJ eurjchem-119 347 62     SPACE eurjchem-119 347 63 time time NOUN eurjchem-119 347 64 , , PUNCT eurjchem-119 347 65     SPACE eurjchem-119 347 66 atda atda NOUN eurjchem-119 347 67     SPACE eurjchem-119 347 68 allows allow VERB eurjchem-119 347 69     SPACE eurjchem-119 347 70 calculations calculation NOUN eurjchem-119 347 71     SPACE eurjchem-119 347 72 of of ADP eurjchem-119 347 73     SPACE eurjchem-119 347 74 the the DET eurjchem-119 347 75     SPACE eurjchem-119 347 76 state state NOUN eurjchem-119 347 77     SPACE eurjchem-119 347 78 to to ADP eurjchem-119 347 79     SPACE eurjchem-119 347 80 state state NOUN eurjchem-119 347 81     SPACE eurjchem-119 347 82 transition transition NOUN eurjchem-119 347 83     SPACE eurjchem-119 347 84 dipoles dipole NOUN eurjchem-119 347 85     SPACE eurjchem-119 347 86 without without ADP eurjchem-119 347 87     SPACE eurjchem-119 347 88 solving solve VERB eurjchem-119 347 89     SPACE eurjchem-119 347 90 the the DET eurjchem-119 347 91     SPACE eurjchem-119 347 92 equations equation NOUN eurjchem-119 347 93     SPACE eurjchem-119 347 94 of of ADP eurjchem-119 347 95     SPACE eurjchem-119 347 96 full full ADJ eurjchem-119 347 97     SPACE eurjchem-119 347 98 qr‐dft qr‐dft PROPN eurjchem-119 347 99 . . PUNCT eurjchem-119 347 100     SPACE eurjchem-119 347 101 thus thus ADV eurjchem-119 347 102 , , PUNCT eurjchem-119 347 103     SPACE eurjchem-119 347 104 it it PRON eurjchem-119 347 105     SPACE eurjchem-119 347 106 can can AUX eurjchem-119 347 107     SPACE eurjchem-119 347 108 be be AUX eurjchem-119 347 109     SPACE eurjchem-119 347 110 used use VERB eurjchem-119 347 111     SPACE eurjchem-119 347 112 for for ADP eurjchem-119 347 113     SPACE eurjchem-119 347 114 a a DET eurjchem-119 347 115     SPACE eurjchem-119 347 116 computationally computationally ADV eurjchem-119 347 117     SPACE eurjchem-119 347 118 inexpensive inexpensive ADJ eurjchem-119 347 119     SPACE eurjchem-119 347 120 prediction prediction NOUN eurjchem-119 347 121     SPACE eurjchem-119 347 122 of of ADP eurjchem-119 347 123     SPACE eurjchem-119 347 124 linear linear NOUN eurjchem-119 347 125     SPACE eurjchem-119 347 126 and and CCONJ eurjchem-119 347 127     SPACE eurjchem-119 347 128 nonlinear nonlinear ADJ eurjchem-119 347 129     SPACE eurjchem-119 347 130 properties property NOUN eurjchem-119 347 131     SPACE eurjchem-119 347 132 of of ADP eurjchem-119 347 133     SPACE eurjchem-119 347 134 organic organic ADJ eurjchem-119 347 135     SPACE eurjchem-119 347 136 molecules molecule NOUN eurjchem-119 347 137 . . PUNCT eurjchem-119 347 138     SPACE eurjchem-119 348 1 this this DET eurjchem-119 348 2     SPACE eurjchem-119 348 3 atda atda NOUN eurjchem-119 348 4 / / SYM eurjchem-119 348 5 sos sos PROPN eurjchem-119 348 6     SPACE eurjchem-119 348 7 approach approach NOUN eurjchem-119 348 8     SPACE eurjchem-119 348 9 opens open VERB eurjchem-119 348 10     SPACE eurjchem-119 348 11 new new ADJ eurjchem-119 348 12     SPACE eurjchem-119 348 13 venues venue NOUN eurjchem-119 348 14     SPACE eurjchem-119 348 15 for for ADP eurjchem-119 348 16     SPACE eurjchem-119 348 17 interpretation interpretation NOUN eurjchem-119 348 18     SPACE eurjchem-119 348 19 of of ADP eurjchem-119 348 20     SPACE eurjchem-119 348 21 2pa 2pa ADJ eurjchem-119 348 22     SPACE eurjchem-119 348 23 properties property NOUN eurjchem-119 348 24     SPACE eurjchem-119 348 25 in in ADP eurjchem-119 348 26     SPACE eurjchem-119 348 27 terms term NOUN eurjchem-119 348 28     SPACE eurjchem-119 348 29 of of ADP eurjchem-119 348 30     SPACE eurjchem-119 348 31 molecular molecular ADJ eurjchem-119 348 32     SPACE eurjchem-119 348 33 electronic electronic ADJ eurjchem-119 348 34     SPACE eurjchem-119 348 35 structure structure NOUN eurjchem-119 348 36     SPACE eurjchem-119 348 37 and and CCONJ eurjchem-119 348 38     SPACE eurjchem-119 348 39 can can AUX eurjchem-119 348 40     SPACE eurjchem-119 348 41 be be AUX eurjchem-119 348 42     SPACE eurjchem-119 348 43 used use VERB eurjchem-119 348 44     SPACE eurjchem-119 348 45 for for ADP eurjchem-119 348 46     SPACE eurjchem-119 348 47 rational rational ADJ eurjchem-119 348 48     SPACE eurjchem-119 348 49 design design NOUN eurjchem-119 348 50     SPACE eurjchem-119 348 51 of of ADP eurjchem-119 348 52     SPACE eurjchem-119 348 53 2pa 2pa ADJ eurjchem-119 348 54     SPACE eurjchem-119 348 55 chromophores chromophore NOUN eurjchem-119 348 56 . . PUNCT eurjchem-119 348 57         SPACE eurjchem-119 349 1 1a 1a PRON eurjchem-119 349 2               SPACE eurjchem-119 349 3 1b 1b NUM eurjchem-119 349 4       SPACE eurjchem-119 349 5 1c 1c NOUN eurjchem-119 349 6             SPACE eurjchem-119 349 7 1d 1d NUM eurjchem-119 349 8             SPACE eurjchem-119 349 9 1e 1e NOUN eurjchem-119 349 10         SPACE eurjchem-119 349 11 scheme scheme NOUN eurjchem-119 349 12     SPACE eurjchem-119 349 13 3 3 NUM eurjchem-119 349 14 . . PUNCT eurjchem-119 349 15 structural structural ADJ eurjchem-119 349 16     SPACE eurjchem-119 349 17 formulas formula NOUN eurjchem-119 349 18     SPACE eurjchem-119 349 19 of of ADP eurjchem-119 349 20     SPACE eurjchem-119 349 21 the the DET eurjchem-119 349 22     SPACE eurjchem-119 349 23 molecules molecule NOUN eurjchem-119 349 24     SPACE eurjchem-119 349 25 studied study VERB eurjchem-119 349 26 . . PUNCT eurjchem-119 349 27         SPACE eurjchem-119 350 1 all all DET eurjchem-119 350 2     SPACE eurjchem-119 350 3 molecular molecular ADJ eurjchem-119 350 4     SPACE eurjchem-119 350 5 structures structure NOUN eurjchem-119 350 6     SPACE eurjchem-119 350 7 were be AUX eurjchem-119 350 8     SPACE eurjchem-119 350 9 optimized optimize VERB eurjchem-119 350 10     SPACE eurjchem-119 350 11 at at ADP eurjchem-119 350 12     SPACE eurjchem-119 350 13 the the DET eurjchem-119 350 14     SPACE eurjchem-119 350 15 hf hf NOUN eurjchem-119 350 16 / / SYM eurjchem-119 350 17 sto‐3 sto‐3 PROPN eurjchem-119 350 18 g g NOUN eurjchem-119 350 19     SPACE eurjchem-119 350 20 theory theory NOUN eurjchem-119 350 21     SPACE eurjchem-119 350 22 level level NOUN eurjchem-119 350 23 , , PUNCT eurjchem-119 350 24     SPACE eurjchem-119 350 25 which which PRON eurjchem-119 350 26     SPACE eurjchem-119 350 27 favored favor VERB eurjchem-119 350 28     SPACE eurjchem-119 350 29 planar planar ADJ eurjchem-119 350 30     SPACE eurjchem-119 350 31 geometry geometry NOUN eurjchem-119 350 32     SPACE eurjchem-119 350 33 of of ADP eurjchem-119 350 34     SPACE eurjchem-119 350 35 conjugated conjugated ADJ eurjchem-119 350 36     SPACE eurjchem-119 350 37 molecules molecule NOUN eurjchem-119 350 38     SPACE eurjchem-119 350 39 and and CCONJ eurjchem-119 350 40     SPACE eurjchem-119 350 41 was be AUX eurjchem-119 350 42     SPACE eurjchem-119 350 43 shown show VERB eurjchem-119 350 44     SPACE eurjchem-119 351 1 [ [ X eurjchem-119 351 2 147 147 NUM eurjchem-119 351 3 ] ] PUNCT eurjchem-119 351 4     SPACE eurjchem-119 351 5 to to PART eurjchem-119 351 6     SPACE eurjchem-119 351 7 give give VERB eurjchem-119 351 8     SPACE eurjchem-119 351 9 the the DET eurjchem-119 351 10     SPACE eurjchem-119 351 11 best good ADJ eurjchem-119 351 12     SPACE eurjchem-119 351 13 agreement agreement NOUN eurjchem-119 351 14     SPACE eurjchem-119 351 15 for for ADP eurjchem-119 351 16     SPACE eurjchem-119 351 17 the the DET eurjchem-119 351 18     SPACE eurjchem-119 351 19 bond bond NOUN eurjchem-119 351 20     SPACE eurjchem-119 351 21 lengths length NOUN eurjchem-119 351 22     SPACE eurjchem-119 351 23 as as ADP eurjchem-119 351 24     SPACE eurjchem-119 351 25 compared compare VERB eurjchem-119 351 26     SPACE eurjchem-119 351 27 to to ADP eurjchem-119 351 28     SPACE eurjchem-119 351 29 the the DET eurjchem-119 351 30     SPACE eurjchem-119 351 31 results result NOUN eurjchem-119 351 32     SPACE eurjchem-119 351 33 of of ADP eurjchem-119 351 34     SPACE eurjchem-119 351 35 x‐ray x‐ray ADJ eurjchem-119 351 36     SPACE eurjchem-119 351 37 diffraction diffraction NOUN eurjchem-119 351 38     SPACE eurjchem-119 351 39 experiments experiment NOUN eurjchem-119 351 40     SPACE eurjchem-119 351 41 for for ADP eurjchem-119 351 42     SPACE eurjchem-119 351 43 stylbene stylbene NOUN eurjchem-119 351 44     SPACE eurjchem-119 351 45 and and CCONJ eurjchem-119 351 46     SPACE eurjchem-119 351 47 its its PRON eurjchem-119 351 48     SPACE eurjchem-119 351 49 three three NUM eurjchem-119 351 50     SPACE eurjchem-119 351 51 derivatives derivative NOUN eurjchem-119 351 52 . . PUNCT eurjchem-119 351 53     SPACE eurjchem-119 352 1 the the DET eurjchem-119 352 2     SPACE eurjchem-119 352 3 optimized optimized ADJ eurjchem-119 352 4     SPACE eurjchem-119 352 5 geometries geometry NOUN eurjchem-119 352 6     SPACE eurjchem-119 352 7 were be AUX eurjchem-119 352 8     SPACE eurjchem-119 352 9 confirmed confirm VERB eurjchem-119 352 10     SPACE eurjchem-119 352 11 by by ADP eurjchem-119 352 12     SPACE eurjchem-119 352 13 the the DET eurjchem-119 352 14     SPACE eurjchem-119 352 15 absence absence NOUN eurjchem-119 352 16     SPACE eurjchem-119 352 17 of of ADP eurjchem-119 352 18     SPACE eurjchem-119 352 19 imaginary imaginary ADJ eurjchem-119 352 20     SPACE eurjchem-119 352 21 frequencies frequency NOUN eurjchem-119 352 22     SPACE eurjchem-119 352 23 in in ADP eurjchem-119 352 24     SPACE eurjchem-119 352 25 the the DET eurjchem-119 352 26     SPACE eurjchem-119 352 27 following follow VERB eurjchem-119 352 28     SPACE eurjchem-119 352 29 normal normal ADJ eurjchem-119 352 30     SPACE eurjchem-119 352 31 mode mode NOUN eurjchem-119 352 32     SPACE eurjchem-119 352 33 calculations calculation NOUN eurjchem-119 352 34 . . PUNCT eurjchem-119 352 35     SPACE eurjchem-119 353 1 the the DET eurjchem-119 353 2     SPACE eurjchem-119 353 3 single single ADJ eurjchem-119 353 4     SPACE eurjchem-119 353 5 point point NOUN eurjchem-119 353 6     SPACE eurjchem-119 353 7 energy energy NOUN eurjchem-119 353 8     SPACE eurjchem-119 353 9 and and CCONJ eurjchem-119 353 10     SPACE eurjchem-119 353 11 transition transition NOUN eurjchem-119 353 12     SPACE eurjchem-119 353 13 dipole dipole NOUN eurjchem-119 353 14     SPACE eurjchem-119 353 15 calculations calculation NOUN eurjchem-119 353 16     SPACE eurjchem-119 353 17 were be AUX eurjchem-119 353 18     SPACE eurjchem-119 353 19 performed perform VERB eurjchem-119 353 20     SPACE eurjchem-119 353 21 at at ADP eurjchem-119 353 22     SPACE eurjchem-119 353 23 the the DET eurjchem-119 353 24     SPACE eurjchem-119 353 25 td‐b3lyp td‐b3lyp NOUN eurjchem-119 353 26 / / SYM eurjchem-119 353 27 midi midi NOUN eurjchem-119 353 28 ! ! PUNCT eurjchem-119 353 29     SPACE eurjchem-119 353 30 level level NOUN eurjchem-119 353 31 . . PUNCT eurjchem-119 353 32     SPACE eurjchem-119 353 33 transition transition NOUN eurjchem-119 353 34     SPACE eurjchem-119 353 35 density density NOUN eurjchem-119 353 36     SPACE eurjchem-119 353 37 matrices matrix NOUN eurjchem-119 353 38     SPACE eurjchem-119 353 39 for for ADP eurjchem-119 353 40     SPACE eurjchem-119 353 41 the the DET eurjchem-119 353 42     SPACE eurjchem-119 353 43 24 24 NUM eurjchem-119 353 44     SPACE eurjchem-119 353 45 lowest low ADJ eurjchem-119 353 46     SPACE eurjchem-119 353 47 excited excited ADJ eurjchem-119 353 48     SPACE eurjchem-119 353 49 states state NOUN eurjchem-119 353 50 , , PUNCT eurjchem-119 353 51     SPACE eurjchem-119 353 52 as as ADV eurjchem-119 353 53     SPACE eurjchem-119 353 54 well well ADV eurjchem-119 353 55     SPACE eurjchem-119 353 56 as as ADP eurjchem-119 353 57     SPACE eurjchem-119 353 58 kohn‐sham kohn‐sham PROPN eurjchem-119 353 59     SPACE eurjchem-119 353 60 operators operator NOUN eurjchem-119 353 61     SPACE eurjchem-119 353 62 on on ADP eurjchem-119 353 63     SPACE eurjchem-119 353 64 these these DET eurjchem-119 353 65     SPACE eurjchem-119 353 66 transition transition NOUN eurjchem-119 353 67     SPACE eurjchem-119 353 68 densities density NOUN eurjchem-119 353 69     SPACE eurjchem-119 353 70 were be AUX eurjchem-119 353 71     SPACE eurjchem-119 353 72 printed print VERB eurjchem-119 353 73     SPACE eurjchem-119 353 74 out out ADP eurjchem-119 353 75 . . PUNCT eurjchem-119 353 76     SPACE eurjchem-119 354 1 contributions contribution NOUN eurjchem-119 354 2     SPACE eurjchem-119 354 3 of of ADP eurjchem-119 354 4     SPACE eurjchem-119 354 5 the the DET eurjchem-119 354 6     SPACE eurjchem-119 354 7 second second NOUN eurjchem-119 354 8     SPACE eurjchem-119 354 9 and and CCONJ eurjchem-119 354 10     SPACE eurjchem-119 354 11 third third ADJ eurjchem-119 354 12     SPACE eurjchem-119 354 13 derivatives derivative NOUN eurjchem-119 354 14     SPACE eurjchem-119 354 15 of of ADP eurjchem-119 354 16     SPACE eurjchem-119 354 17 the the DET eurjchem-119 354 18     SPACE eurjchem-119 354 19 exchange‐correlation exchange‐correlation NOUN eurjchem-119 354 20     SPACE eurjchem-119 354 21 potentials potential VERB eurjchem-119 354 22     SPACE eurjchem-119 354 23 into into ADP eurjchem-119 354 24     SPACE eurjchem-119 354 25 kohn‐ kohn‐ X eurjchem-119 354 26 sham sham PROPN eurjchem-119 354 27     SPACE eurjchem-119 354 28 operators operator NOUN eurjchem-119 354 29 , , PUNCT eurjchem-119 354 30     SPACE eurjchem-119 354 31 and and CCONJ eurjchem-119 354 32     SPACE eurjchem-119 354 33 operators operator NOUN eurjchem-119 354 34     SPACE eurjchem-119 354 35 on on ADP eurjchem-119 354 36     SPACE eurjchem-119 354 37 the the DET eurjchem-119 354 38     SPACE eurjchem-119 354 39 pair pair NOUN eurjchem-119 354 40     SPACE eurjchem-119 354 41 combinations combination NOUN eurjchem-119 354 42     SPACE eurjchem-119 354 43 of of ADP eurjchem-119 354 44     SPACE eurjchem-119 354 45 transition transition NOUN eurjchem-119 354 46     SPACE eurjchem-119 354 47 densities density NOUN eurjchem-119 354 48     SPACE eurjchem-119 354 49 were be AUX eurjchem-119 354 50     SPACE eurjchem-119 354 51 neglected neglect VERB eurjchem-119 354 52 . . PUNCT eurjchem-119 354 53     SPACE eurjchem-119 355 1 the the DET eurjchem-119 355 2     SPACE eurjchem-119 355 3 commercially commercially ADV eurjchem-119 355 4     SPACE eurjchem-119 355 5 available available ADJ eurjchem-119 355 6     SPACE eurjchem-119 355 7 computational computational ADJ eurjchem-119 355 8     SPACE eurjchem-119 355 9 program program NOUN eurjchem-119 355 10     SPACE eurjchem-119 355 11 gaussian98 gaussian98 NOUN eurjchem-119 355 12     SPACE eurjchem-119 356 1 [ [ X eurjchem-119 356 2 113 113 NUM eurjchem-119 356 3 ] ] PUNCT eurjchem-119 356 4     SPACE eurjchem-119 356 5 was be AUX eurjchem-119 356 6     SPACE eurjchem-119 356 7 modified modify VERB eurjchem-119 356 8     SPACE eurjchem-119 356 9 as as SCONJ eurjchem-119 356 10     SPACE eurjchem-119 356 11 described describe VERB eurjchem-119 356 12     SPACE eurjchem-119 356 13 in in ADP eurjchem-119 356 14     SPACE eurjchem-119 356 15 previous previous ADJ eurjchem-119 356 16     SPACE eurjchem-119 356 17 studies study NOUN eurjchem-119 356 18     SPACE eurjchem-119 357 1 [ [ X eurjchem-119 357 2 148 148 NUM eurjchem-119 357 3 ] ] PUNCT eurjchem-119 357 4     SPACE eurjchem-119 357 5 in in ADP eurjchem-119 357 6     SPACE eurjchem-119 357 7 order order NOUN eurjchem-119 357 8     SPACE eurjchem-119 357 9 to to PART eurjchem-119 357 10     SPACE eurjchem-119 357 11 enable enable VERB eurjchem-119 357 12     SPACE eurjchem-119 357 13 this this DET eurjchem-119 357 14     SPACE eurjchem-119 357 15 printout printout NOUN eurjchem-119 357 16 . . PUNCT eurjchem-119 357 17     SPACE eurjchem-119 358 1 the the DET eurjchem-119 358 2     SPACE eurjchem-119 358 3 frequency‐dependent frequency‐dependent NOUN eurjchem-119 358 4     SPACE eurjchem-119 358 5 orientationally orientationally ADV eurjchem-119 358 6     SPACE eurjchem-119 358 7 averaged average VERB eurjchem-119 358 8     SPACE eurjchem-119 358 9 first‐ first‐ NOUN eurjchem-119 358 10     SPACE eurjchem-119 358 11 and and CCONJ eurjchem-119 358 12     SPACE eurjchem-119 358 13 third‐order third‐order NOUN eurjchem-119 358 14     SPACE eurjchem-119 358 15 polarizability polarizability NOUN eurjchem-119 358 16     SPACE eurjchem-119 358 17 tensors tensor NOUN eurjchem-119 358 18     SPACE eurjchem-119 358 19 were be AUX eurjchem-119 358 20     SPACE eurjchem-119 358 21 generated generate VERB eurjchem-119 358 22     SPACE eurjchem-119 358 23 from from ADP eurjchem-119 358 24     SPACE eurjchem-119 358 25 the the DET eurjchem-119 358 26     SPACE eurjchem-119 358 27 generated generate VERB eurjchem-119 358 28     SPACE eurjchem-119 358 29 matrices matrix NOUN eurjchem-119 358 30     SPACE eurjchem-119 358 31 using use VERB eurjchem-119 358 32     SPACE eurjchem-119 358 33 eq eq NOUN eurjchem-119 358 34 . . PROPN eurjchem-119 358 35     SPACE eurjchem-119 358 36 ( ( PUNCT eurjchem-119 358 37 16 16 NUM eurjchem-119 358 38 ) ) PUNCT eurjchem-119 358 39 , , PUNCT eurjchem-119 358 40     SPACE eurjchem-119 358 41 as as SCONJ eurjchem-119 358 42     SPACE eurjchem-119 358 43 implemented implement VERB eurjchem-119 358 44     SPACE eurjchem-119 358 45 in in ADP eurjchem-119 358 46     SPACE eurjchem-119 358 47 ceo ceo NOUN eurjchem-119 358 48     SPACE eurjchem-119 358 49 program program NOUN eurjchem-119 358 50     SPACE eurjchem-119 359 1 [ [ X eurjchem-119 359 2 74 74 NUM eurjchem-119 359 3 ] ] PUNCT eurjchem-119 359 4 . . PUNCT eurjchem-119 359 5     SPACE eurjchem-119 359 6 habitual habitual ADJ eurjchem-119 359 7     SPACE eurjchem-119 359 8 empirical empirical ADJ eurjchem-119 359 9     SPACE eurjchem-119 359 10 linewidth linewidth NOUN eurjchem-119 359 11     SPACE eurjchem-119 359 12 of of ADP eurjchem-119 359 13     SPACE eurjchem-119 359 14 0.1 0.1 NUM eurjchem-119 359 15     SPACE eurjchem-119 359 16 ev ev NOUN eurjchem-119 359 17     SPACE eurjchem-119 359 18 was be AUX eurjchem-119 359 19     SPACE eurjchem-119 359 20 152 152 NUM eurjchem-119 359 21     SPACE eurjchem-119 359 22 masunov masunov NOUN eurjchem-119 359 23     SPACE eurjchem-119 359 24 and and CCONJ eurjchem-119 359 25     SPACE eurjchem-119 359 26 mikhailov mikhailov PROPN eurjchem-119 359 27     SPACE eurjchem-119 359 28 / / SYM eurjchem-119 359 29     SPACE eurjchem-119 359 30 european european ADJ eurjchem-119 359 31     SPACE eurjchem-119 359 32 journal journal NOUN eurjchem-119 359 33     SPACE eurjchem-119 359 34 of of ADP eurjchem-119 359 35     SPACE eurjchem-119 359 36 chemistry chemistry NOUN eurjchem-119 359 37     SPACE eurjchem-119 359 38 1 1 NUM eurjchem-119 359 39     SPACE eurjchem-119 359 40 ( ( PUNCT eurjchem-119 359 41 2 2 NUM eurjchem-119 359 42 ) ) PUNCT eurjchem-119 359 43     SPACE eurjchem-119 359 44 ( ( PUNCT eurjchem-119 359 45 2010 2010 NUM eurjchem-119 359 46 ) ) PUNCT eurjchem-119 359 47     SPACE eurjchem-119 360 1 142­161 142­161 NUM eurjchem-119 360 2         SPACE eurjchem-119 360 3 used use VERB eurjchem-119 360 4     SPACE eurjchem-119 360 5 for for ADP eurjchem-119 360 6     SPACE eurjchem-119 360 7 both both DET eurjchem-119 360 8     SPACE eurjchem-119 360 9 1pa 1pa NOUN eurjchem-119 360 10     SPACE eurjchem-119 360 11 and and CCONJ eurjchem-119 360 12     SPACE eurjchem-119 360 13 2pa 2pa NOUN eurjchem-119 360 14 . . PUNCT eurjchem-119 360 15     SPACE eurjchem-119 360 16 to to PART eurjchem-119 360 17     SPACE eurjchem-119 360 18 analyze analyze VERB eurjchem-119 360 19     SPACE eurjchem-119 360 20 the the DET eurjchem-119 360 21     SPACE eurjchem-119 360 22 electronic electronic ADJ eurjchem-119 360 23     SPACE eurjchem-119 360 24 structure structure NOUN eurjchem-119 360 25     SPACE eurjchem-119 360 26 of of ADP eurjchem-119 360 27     SPACE eurjchem-119 360 28 the the DET eurjchem-119 360 29     SPACE eurjchem-119 360 30 excited excited ADJ eurjchem-119 360 31     SPACE eurjchem-119 360 32 states state NOUN eurjchem-119 360 33     SPACE eurjchem-119 360 34 we we PRON eurjchem-119 360 35     SPACE eurjchem-119 360 36 used use VERB eurjchem-119 360 37     SPACE eurjchem-119 360 38 natural natural ADJ eurjchem-119 360 39     SPACE eurjchem-119 360 40 transition transition NOUN eurjchem-119 360 41     SPACE eurjchem-119 360 42 orbitals orbital NOUN eurjchem-119 360 43     SPACE eurjchem-119 360 44 ( ( PUNCT eurjchem-119 360 45 nto nto PROPN eurjchem-119 360 46 ) ) PUNCT eurjchem-119 360 47 , , PUNCT eurjchem-119 360 48     SPACE eurjchem-119 360 49 which which PRON eurjchem-119 360 50     SPACE eurjchem-119 360 51 diagonalize diagonalize VERB eurjchem-119 360 52     SPACE eurjchem-119 360 53 the the DET eurjchem-119 360 54     SPACE eurjchem-119 360 55 transition transition NOUN eurjchem-119 360 56     SPACE eurjchem-119 360 57 density density NOUN eurjchem-119 360 58     SPACE eurjchem-119 360 59 matrix matrix NOUN eurjchem-119 360 60 , , PUNCT eurjchem-119 360 61     SPACE eurjchem-119 360 62 and and CCONJ eurjchem-119 360 63     SPACE eurjchem-119 360 64 give give VERB eurjchem-119 360 65     SPACE eurjchem-119 360 66 the the DET eurjchem-119 360 67     SPACE eurjchem-119 360 68 best good ADJ eurjchem-119 360 69     SPACE eurjchem-119 360 70 representation representation NOUN eurjchem-119 360 71     SPACE eurjchem-119 360 72 of of ADP eurjchem-119 360 73     SPACE eurjchem-119 360 74 the the DET eurjchem-119 360 75     SPACE eurjchem-119 360 76 electronic electronic ADJ eurjchem-119 360 77     SPACE eurjchem-119 360 78 excitation excitation NOUN eurjchem-119 360 79     SPACE eurjchem-119 360 80 in in ADP eurjchem-119 360 81     SPACE eurjchem-119 360 82 single‐ single‐ CCONJ eurjchem-119 360 83 particle particle NOUN eurjchem-119 360 84     SPACE eurjchem-119 360 85 terms term NOUN eurjchem-119 360 86     SPACE eurjchem-119 360 87 [ [ X eurjchem-119 360 88 149 149 NUM eurjchem-119 360 89 ] ] PUNCT eurjchem-119 360 90 . . PUNCT eurjchem-119 360 91     SPACE eurjchem-119 361 1 the the DET eurjchem-119 361 2     SPACE eurjchem-119 361 3 graphical graphical ADJ eurjchem-119 361 4     SPACE eurjchem-119 361 5 software software NOUN eurjchem-119 361 6     SPACE eurjchem-119 361 7 xcrysden xcrysden ADJ eurjchem-119 361 8     SPACE eurjchem-119 361 9 [ [ X eurjchem-119 361 10 150 150 NUM eurjchem-119 361 11 ] ] PUNCT eurjchem-119 361 12     SPACE eurjchem-119 361 13 was be AUX eurjchem-119 361 14     SPACE eurjchem-119 361 15 used use VERB eurjchem-119 361 16     SPACE eurjchem-119 361 17 to to PART eurjchem-119 361 18     SPACE eurjchem-119 361 19 plot plot NOUN eurjchem-119 361 20     SPACE eurjchem-119 361 21 ntos nto NOUN eurjchem-119 361 22 . . PUNCT eurjchem-119 361 23     SPACE eurjchem-119 362 1 we we PRON eurjchem-119 362 2     SPACE eurjchem-119 362 3 present present ADJ eurjchem-119 362 4     SPACE eurjchem-119 362 5 2pa 2pa ADJ eurjchem-119 362 6     SPACE eurjchem-119 362 7 resonant resonant NOUN eurjchem-119 362 8     SPACE eurjchem-119 362 9 energies energy NOUN eurjchem-119 362 10     SPACE eurjchem-119 362 11 and and CCONJ eurjchem-119 362 12     SPACE eurjchem-119 362 13 cross‐sections cross‐section NOUN eurjchem-119 362 14     SPACE eurjchem-119 362 15 in in ADP eurjchem-119 362 16     SPACE eurjchem-119 362 17 table table NOUN eurjchem-119 362 18     SPACE eurjchem-119 362 19 3 3 NUM eurjchem-119 362 20     SPACE eurjchem-119 362 21 [ [ X eurjchem-119 362 22 138 138 NUM eurjchem-119 362 23 ] ] PUNCT eurjchem-119 362 24 . . PUNCT eurjchem-119 362 25     SPACE eurjchem-119 362 26 figure figure NOUN eurjchem-119 362 27     SPACE eurjchem-119 362 28 3 3 NUM eurjchem-119 362 29     SPACE eurjchem-119 362 30 represents represent VERB eurjchem-119 362 31     SPACE eurjchem-119 362 32 canonical canonical ADJ eurjchem-119 362 33     SPACE eurjchem-119 362 34 orbitals orbital NOUN eurjchem-119 362 35 , , PUNCT eurjchem-119 362 36     SPACE eurjchem-119 362 37 transition transition NOUN eurjchem-119 362 38     SPACE eurjchem-119 362 39 dipoles dipole NOUN eurjchem-119 362 40     SPACE eurjchem-119 362 41 and and CCONJ eurjchem-119 362 42     SPACE eurjchem-119 362 43 excitation excitation NOUN eurjchem-119 362 44     SPACE eurjchem-119 362 45 energies energy NOUN eurjchem-119 362 46     SPACE eurjchem-119 362 47 for for ADP eurjchem-119 362 48     SPACE eurjchem-119 362 49 compound compound NOUN eurjchem-119 362 50     SPACE eurjchem-119 362 51 1a 1a NOUN eurjchem-119 362 52 . . PUNCT eurjchem-119 362 53     SPACE eurjchem-119 363 1 for for ADP eurjchem-119 363 2     SPACE eurjchem-119 363 3 two two NUM eurjchem-119 363 4     SPACE eurjchem-119 363 5 of of ADP eurjchem-119 363 6     SPACE eurjchem-119 363 7 the the DET eurjchem-119 363 8     SPACE eurjchem-119 363 9 molecules molecule NOUN eurjchem-119 363 10 , , PUNCT eurjchem-119 363 11     SPACE eurjchem-119 363 12 the the DET eurjchem-119 363 13     SPACE eurjchem-119 363 14 1pa 1pa NOUN eurjchem-119 363 15     SPACE eurjchem-119 363 16 and and CCONJ eurjchem-119 363 17     SPACE eurjchem-119 363 18 2pa 2pa ADJ eurjchem-119 363 19     SPACE eurjchem-119 363 20 profiles profile NOUN eurjchem-119 363 21     SPACE eurjchem-119 363 22 obtained obtain VERB eurjchem-119 363 23     SPACE eurjchem-119 363 24 with with ADP eurjchem-119 363 25     SPACE eurjchem-119 363 26 both both DET eurjchem-119 363 27     SPACE eurjchem-119 363 28 sos sos NOUN eurjchem-119 363 29     SPACE eurjchem-119 363 30 and and CCONJ eurjchem-119 363 31     SPACE eurjchem-119 363 32 ceo ceo NOUN eurjchem-119 363 33     SPACE eurjchem-119 363 34 formalisms formalism NOUN eurjchem-119 363 35     SPACE eurjchem-119 363 36 are be AUX eurjchem-119 363 37     SPACE eurjchem-119 363 38 presented present VERB eurjchem-119 363 39     SPACE eurjchem-119 363 40 in in ADP eurjchem-119 363 41     SPACE eurjchem-119 363 42 figure figure NOUN eurjchem-119 363 43     SPACE eurjchem-119 363 44 4 4 NUM eurjchem-119 363 45 , , PUNCT eurjchem-119 363 46     SPACE eurjchem-119 363 47 along along ADP eurjchem-119 363 48     SPACE eurjchem-119 363 49 with with ADP eurjchem-119 363 50     SPACE eurjchem-119 363 51 linear linear PROPN eurjchem-119 363 52     SPACE eurjchem-119 363 53 spectra spectra NOUN eurjchem-119 363 54 , , PUNCT eurjchem-119 363 55     SPACE eurjchem-119 363 56 and and CCONJ eurjchem-119 363 57     SPACE eurjchem-119 363 58 the the DET eurjchem-119 363 59     SPACE eurjchem-119 363 60 natural natural ADJ eurjchem-119 363 61     SPACE eurjchem-119 363 62 transition transition NOUN eurjchem-119 363 63     SPACE eurjchem-119 363 64 orbitals orbital NOUN eurjchem-119 363 65 . . PUNCT eurjchem-119 363 66     SPACE eurjchem-119 364 1 sos sos PROPN eurjchem-119 364 2     SPACE eurjchem-119 364 3 and and CCONJ eurjchem-119 364 4     SPACE eurjchem-119 364 5 ceo ceo NOUN eurjchem-119 364 6     SPACE eurjchem-119 364 7 results result NOUN eurjchem-119 364 8     SPACE eurjchem-119 364 9 ( ( PUNCT eurjchem-119 364 10 marked mark VERB eurjchem-119 364 11     SPACE eurjchem-119 364 12 by by ADP eurjchem-119 364 13     SPACE eurjchem-119 364 14 solid solid ADJ eurjchem-119 364 15     SPACE eurjchem-119 364 16 lines line NOUN eurjchem-119 364 17     SPACE eurjchem-119 364 18 on on ADP eurjchem-119 364 19     SPACE eurjchem-119 364 20 2pa 2pa ADJ eurjchem-119 364 21     SPACE eurjchem-119 364 22 spectra spectra NOUN eurjchem-119 364 23     SPACE eurjchem-119 364 24 in in ADP eurjchem-119 364 25     SPACE eurjchem-119 364 26 figure figure NOUN eurjchem-119 364 27     SPACE eurjchem-119 364 28 4 4 NUM eurjchem-119 364 29 ) ) PUNCT eurjchem-119 364 30     SPACE eurjchem-119 364 31 are be AUX eurjchem-119 364 32     SPACE eurjchem-119 364 33 in in ADP eurjchem-119 364 34     SPACE eurjchem-119 364 35 excellent excellent ADJ eurjchem-119 364 36     SPACE eurjchem-119 364 37 quantitative quantitative ADJ eurjchem-119 364 38     SPACE eurjchem-119 364 39 agreement agreement NOUN eurjchem-119 364 40     SPACE eurjchem-119 364 41 with with ADP eurjchem-119 364 42     SPACE eurjchem-119 364 43 each each DET eurjchem-119 364 44     SPACE eurjchem-119 364 45 other other ADJ eurjchem-119 364 46 , , PUNCT eurjchem-119 364 47     SPACE eurjchem-119 364 48 which which PRON eurjchem-119 364 49     SPACE eurjchem-119 364 50 provides provide VERB eurjchem-119 364 51     SPACE eurjchem-119 364 52 a a DET eurjchem-119 364 53     SPACE eurjchem-119 364 54 validation validation NOUN eurjchem-119 364 55     SPACE eurjchem-119 364 56 for for ADP eurjchem-119 364 57     SPACE eurjchem-119 364 58 the the DET eurjchem-119 364 59     SPACE eurjchem-119 364 60 atda atda NOUN eurjchem-119 364 61 / / SYM eurjchem-119 364 62 sos sos PROPN eurjchem-119 364 63     SPACE eurjchem-119 364 64 method method NOUN eurjchem-119 364 65 . . PUNCT eurjchem-119 364 66     SPACE eurjchem-119 365 1 predicted predict VERB eurjchem-119 365 2     SPACE eurjchem-119 365 3 2pa 2pa ADJ eurjchem-119 365 4     SPACE eurjchem-119 365 5 profiles profile NOUN eurjchem-119 365 6     SPACE eurjchem-119 365 7 also also ADV eurjchem-119 365 8     SPACE eurjchem-119 365 9 agree agree VERB eurjchem-119 365 10     SPACE eurjchem-119 365 11 well well ADV eurjchem-119 365 12     SPACE eurjchem-119 365 13 with with ADP eurjchem-119 365 14     SPACE eurjchem-119 365 15 experimental experimental ADJ eurjchem-119 365 16     SPACE eurjchem-119 365 17 ones one NOUN eurjchem-119 365 18 . . PUNCT eurjchem-119 365 19     SPACE eurjchem-119 366 1 experimental experimental ADJ eurjchem-119 366 2     SPACE eurjchem-119 366 3 measurements measurement NOUN eurjchem-119 366 4     SPACE eurjchem-119 366 5 of of ADP eurjchem-119 366 6     SPACE eurjchem-119 366 7 their their PRON eurjchem-119 366 8     SPACE eurjchem-119 366 9 spectral spectral ADJ eurjchem-119 366 10     SPACE eurjchem-119 366 11 properties property NOUN eurjchem-119 366 12     SPACE eurjchem-119 366 13 were be AUX eurjchem-119 366 14     SPACE eurjchem-119 366 15 reported report VERB eurjchem-119 366 16     SPACE eurjchem-119 366 17 in in ADP eurjchem-119 366 18     SPACE eurjchem-119 366 19 [ [ X eurjchem-119 366 20 140‐142,151 140‐142,151 NUM eurjchem-119 366 21 ] ] PUNCT eurjchem-119 366 22 . . PUNCT eurjchem-119 366 23     SPACE eurjchem-119 367 1 while while SCONJ eurjchem-119 367 2     SPACE eurjchem-119 367 3 for for ADP eurjchem-119 367 4     SPACE eurjchem-119 367 5 most most ADJ eurjchem-119 367 6     SPACE eurjchem-119 367 7 molecules molecule NOUN eurjchem-119 367 8     SPACE eurjchem-119 367 9 agreement agreement NOUN eurjchem-119 367 10     SPACE eurjchem-119 367 11 between between ADP eurjchem-119 367 12     SPACE eurjchem-119 367 13 resonant resonant ADJ eurjchem-119 367 14     SPACE eurjchem-119 367 15 maxima maxima NOUN eurjchem-119 367 16     SPACE eurjchem-119 367 17 is be AUX eurjchem-119 367 18     SPACE eurjchem-119 367 19 better well ADJ eurjchem-119 367 20     SPACE eurjchem-119 367 21 than than ADP eurjchem-119 367 22         SPACE eurjchem-119 367 23 0.1 0.1 NUM eurjchem-119 367 24     SPACE eurjchem-119 367 25 ev ev NOUN eurjchem-119 367 26 , , PUNCT eurjchem-119 367 27     SPACE eurjchem-119 367 28 in in ADP eurjchem-119 367 29     SPACE eurjchem-119 367 30 the the DET eurjchem-119 367 31     SPACE eurjchem-119 367 32 case case NOUN eurjchem-119 367 33     SPACE eurjchem-119 367 34 of of ADP eurjchem-119 367 35     SPACE eurjchem-119 367 36 1e 1e NOUN eurjchem-119 367 37     SPACE eurjchem-119 367 38 theoretical theoretical ADJ eurjchem-119 367 39     SPACE eurjchem-119 367 40 bands band NOUN eurjchem-119 367 41     SPACE eurjchem-119 367 42 are be AUX eurjchem-119 367 43     SPACE eurjchem-119 367 44 red‐shifted red‐shifte VERB eurjchem-119 367 45     SPACE eurjchem-119 367 46 relative relative NOUN eurjchem-119 367 47     SPACE eurjchem-119 367 48 to to ADP eurjchem-119 367 49     SPACE eurjchem-119 367 50 experimental experimental ADJ eurjchem-119 367 51     SPACE eurjchem-119 367 52 ones one NOUN eurjchem-119 367 53     SPACE eurjchem-119 367 54 by by ADP eurjchem-119 367 55     SPACE eurjchem-119 367 56 approximately approximately ADV eurjchem-119 367 57     SPACE eurjchem-119 367 58 0.44 0.44 NUM eurjchem-119 367 59     SPACE eurjchem-119 367 60 ev ev NOUN eurjchem-119 367 61     SPACE eurjchem-119 367 62 ( ( PUNCT eurjchem-119 367 63 55 55 NUM eurjchem-119 367 64     SPACE eurjchem-119 367 65 nm nm NOUN eurjchem-119 367 66 ) ) PUNCT eurjchem-119 367 67 . . PUNCT eurjchem-119 367 68       SPACE eurjchem-119 368 1 this this PRON eurjchem-119 368 2     SPACE eurjchem-119 368 3 can can AUX eurjchem-119 368 4     SPACE eurjchem-119 368 5 be be AUX eurjchem-119 368 6     SPACE eurjchem-119 368 7 explained explain VERB eurjchem-119 368 8     SPACE eurjchem-119 368 9 by by ADP eurjchem-119 368 10     SPACE eurjchem-119 368 11 a a DET eurjchem-119 368 12     SPACE eurjchem-119 368 13 greater great ADJ eurjchem-119 368 14     SPACE eurjchem-119 368 15 conformational conformational ADJ eurjchem-119 368 16     SPACE eurjchem-119 368 17 flexibility flexibility NOUN eurjchem-119 368 18     SPACE eurjchem-119 368 19 of of ADP eurjchem-119 368 20     SPACE eurjchem-119 368 21 the the DET eurjchem-119 368 22     SPACE eurjchem-119 368 23 longer long ADV eurjchem-119 368 24     SPACE eurjchem-119 368 25 conjugated conjugated ADJ eurjchem-119 368 26     SPACE eurjchem-119 368 27 chain chain NOUN eurjchem-119 368 28 , , PUNCT eurjchem-119 368 29     SPACE eurjchem-119 368 30 and and CCONJ eurjchem-119 368 31     SPACE eurjchem-119 368 32 by by ADP eurjchem-119 368 33     SPACE eurjchem-119 368 34 a a DET eurjchem-119 368 35     SPACE eurjchem-119 368 36 blue blue ADJ eurjchem-119 368 37     SPACE eurjchem-119 368 38 shift shift NOUN eurjchem-119 368 39     SPACE eurjchem-119 368 40 of of ADP eurjchem-119 368 41     SPACE eurjchem-119 368 42 the the DET eurjchem-119 368 43     SPACE eurjchem-119 368 44 absorption absorption NOUN eurjchem-119 368 45     SPACE eurjchem-119 368 46 spectra spectra NOUN eurjchem-119 368 47     SPACE eurjchem-119 368 48 for for ADP eurjchem-119 368 49     SPACE eurjchem-119 368 50 non‐ non‐ PROPN eurjchem-119 368 51 planar planar ADJ eurjchem-119 368 52     SPACE eurjchem-119 368 53 conformations conformation NOUN eurjchem-119 368 54 . . PUNCT eurjchem-119 368 55     SPACE eurjchem-119 369 1 overall overall ADJ eurjchem-119 369 2 , , PUNCT eurjchem-119 369 3     SPACE eurjchem-119 369 4 agreement agreement NOUN eurjchem-119 369 5     SPACE eurjchem-119 369 6 with with ADP eurjchem-119 369 7     SPACE eurjchem-119 369 8 experiment experiment NOUN eurjchem-119 369 9     SPACE eurjchem-119 369 10 validates validate VERB eurjchem-119 369 11     SPACE eurjchem-119 369 12 the the DET eurjchem-119 369 13     SPACE eurjchem-119 369 14 use use NOUN eurjchem-119 369 15     SPACE eurjchem-119 369 16 of of ADP eurjchem-119 369 17     SPACE eurjchem-119 369 18 td‐dft td‐dft NOUN eurjchem-119 369 19     SPACE eurjchem-119 369 20 as as ADP eurjchem-119 369 21     SPACE eurjchem-119 369 22 a a DET eurjchem-119 369 23     SPACE eurjchem-119 369 24 part part NOUN eurjchem-119 369 25     SPACE eurjchem-119 369 26 of of ADP eurjchem-119 369 27     SPACE eurjchem-119 369 28 rational rational ADJ eurjchem-119 369 29     SPACE eurjchem-119 369 30 design design NOUN eurjchem-119 369 31     SPACE eurjchem-119 369 32 strategies strategy NOUN eurjchem-119 369 33     SPACE eurjchem-119 369 34 directed direct VERB eurjchem-119 369 35     SPACE eurjchem-119 369 36 toward toward ADP eurjchem-119 369 37     SPACE eurjchem-119 369 38 new new ADJ eurjchem-119 369 39     SPACE eurjchem-119 369 40 and and CCONJ eurjchem-119 369 41     SPACE eurjchem-119 369 42 improved improve VERB eurjchem-119 369 43     SPACE eurjchem-119 369 44 two‐photon two‐photon NOUN eurjchem-119 369 45     SPACE eurjchem-119 369 46 absorbing absorbing ADJ eurjchem-119 369 47     SPACE eurjchem-119 369 48 materials material NOUN eurjchem-119 369 49 . . PUNCT eurjchem-119 369 50                 SPACE eurjchem-119 369 51 figure figure NOUN eurjchem-119 369 52     SPACE eurjchem-119 369 53 3 3 NUM eurjchem-119 369 54 . . PUNCT eurjchem-119 369 55     SPACE eurjchem-119 369 56 canonical canonical ADJ eurjchem-119 369 57     SPACE eurjchem-119 369 58 orbitals orbital NOUN eurjchem-119 369 59     SPACE eurjchem-119 369 60 and and CCONJ eurjchem-119 369 61     SPACE eurjchem-119 369 62 orbital orbital ADJ eurjchem-119 369 63     SPACE eurjchem-119 369 64 configurations configuration NOUN eurjchem-119 369 65     SPACE eurjchem-119 369 66 of of ADP eurjchem-119 369 67     SPACE eurjchem-119 369 68 2pa 2pa ADJ eurjchem-119 369 69     SPACE eurjchem-119 369 70 important important ADJ eurjchem-119 369 71     SPACE eurjchem-119 369 72 excited excited ADJ eurjchem-119 369 73     SPACE eurjchem-119 369 74 states state NOUN eurjchem-119 369 75 , , PUNCT eurjchem-119 369 76     SPACE eurjchem-119 369 77 their their PRON eurjchem-119 369 78     SPACE eurjchem-119 369 79 excitation excitation NOUN eurjchem-119 369 80     SPACE eurjchem-119 369 81 wavelength wavelength NOUN eurjchem-119 369 82     SPACE eurjchem-119 369 83 ( ( PUNCT eurjchem-119 369 84   X eurjchem-119 369 85 ) ) PUNCT eurjchem-119 369 86 , , PUNCT eurjchem-119 369 87     SPACE eurjchem-119 369 88 and and CCONJ eurjchem-119 369 89     SPACE eurjchem-119 369 90 transition transition NOUN eurjchem-119 369 91     SPACE eurjchem-119 369 92 dipoles dipole VERB eurjchem-119 369 93     SPACE eurjchem-119 369 94 ( ( PUNCT eurjchem-119 369 95   NOUN eurjchem-119 369 96 ) ) PUNCT eurjchem-119 369 97 . . PUNCT eurjchem-119 369 98         SPACE eurjchem-119 370 1 we we PRON eurjchem-119 370 2     SPACE eurjchem-119 370 3 reviewed review VERB eurjchem-119 370 4     SPACE eurjchem-119 370 5 theoretical theoretical ADJ eurjchem-119 370 6     SPACE eurjchem-119 370 7 study study NOUN eurjchem-119 370 8     SPACE eurjchem-119 371 1 [ [ X eurjchem-119 371 2 138 138 NUM eurjchem-119 371 3 ] ] SYM eurjchem-119 371 4     SPACE eurjchem-119 371 5 of of ADP eurjchem-119 371 6     SPACE eurjchem-119 371 7 five five NUM eurjchem-119 371 8     SPACE eurjchem-119 371 9 conjugated conjugated ADJ eurjchem-119 371 10     SPACE eurjchem-119 371 11 chromophores chromophore NOUN eurjchem-119 371 12     SPACE eurjchem-119 371 13 experimentally experimentally ADV eurjchem-119 371 14     SPACE eurjchem-119 371 15 shown show VERB eurjchem-119 371 16     SPACE eurjchem-119 371 17 to to PART eurjchem-119 371 18     SPACE eurjchem-119 371 19 have have VERB eurjchem-119 371 20     SPACE eurjchem-119 371 21 large large ADJ eurjchem-119 371 22     SPACE eurjchem-119 371 23 two two NUM eurjchem-119 371 24     SPACE eurjchem-119 371 25 photon photon NOUN eurjchem-119 371 26     SPACE eurjchem-119 371 27 absorption absorption NOUN eurjchem-119 371 28     SPACE eurjchem-119 371 29 cross‐sections cross‐section NOUN eurjchem-119 371 30 . . PUNCT eurjchem-119 371 31     SPACE eurjchem-119 372 1 the the DET eurjchem-119 372 2     SPACE eurjchem-119 372 3 use use NOUN eurjchem-119 372 4     SPACE eurjchem-119 372 5 of of ADP eurjchem-119 372 6     SPACE eurjchem-119 372 7 the the DET eurjchem-119 372 8     SPACE eurjchem-119 372 9 third third ADJ eurjchem-119 372 10     SPACE eurjchem-119 372 11 order order NOUN eurjchem-119 372 12     SPACE eurjchem-119 372 13 response response NOUN eurjchem-119 372 14     SPACE eurjchem-119 372 15 formalism formalism NOUN eurjchem-119 372 16     SPACE eurjchem-119 372 17 within within ADP eurjchem-119 372 18     SPACE eurjchem-119 372 19 td‐dft td‐dft NOUN eurjchem-119 372 20     SPACE eurjchem-119 372 21 to to PART eurjchem-119 372 22     SPACE eurjchem-119 372 23 calculate calculate VERB eurjchem-119 372 24     SPACE eurjchem-119 372 25 the the DET eurjchem-119 372 26     SPACE eurjchem-119 372 27 frequency‐dependent frequency‐dependent NOUN eurjchem-119 372 28     SPACE eurjchem-119 372 29 second second ADJ eurjchem-119 372 30     SPACE eurjchem-119 372 31 order order NOUN eurjchem-119 372 32     SPACE eurjchem-119 372 33 hyperpolarizability hyperpolarizability NOUN eurjchem-119 372 34     SPACE eurjchem-119 372 35 in in ADP eurjchem-119 372 36     SPACE eurjchem-119 372 37 both both DET eurjchem-119 372 38     SPACE eurjchem-119 372 39 sos sos PROPN eurjchem-119 372 40     SPACE eurjchem-119 372 41 and and CCONJ eurjchem-119 372 42     SPACE eurjchem-119 372 43 ceo ceo NOUN eurjchem-119 372 44     SPACE eurjchem-119 372 45 methods method NOUN eurjchem-119 372 46     SPACE eurjchem-119 372 47 to to PART eurjchem-119 372 48     SPACE eurjchem-119 372 49 describe describe VERB eurjchem-119 372 50     SPACE eurjchem-119 372 51 2pa 2pa ADJ eurjchem-119 372 52     SPACE eurjchem-119 372 53 cross‐sections cross‐section NOUN eurjchem-119 372 54     SPACE eurjchem-119 372 55 resulted result VERB eurjchem-119 372 56     SPACE eurjchem-119 372 57 in in ADP eurjchem-119 372 58     SPACE eurjchem-119 372 59 very very ADV eurjchem-119 372 60     SPACE eurjchem-119 372 61 similar similar ADJ eurjchem-119 372 62     SPACE eurjchem-119 372 63 numerical numerical ADJ eurjchem-119 372 64     SPACE eurjchem-119 372 65 values value NOUN eurjchem-119 372 66 . . PUNCT eurjchem-119 372 67     SPACE eurjchem-119 373 1 the the DET eurjchem-119 373 2     SPACE eurjchem-119 373 3 interpretive interpretive ADJ eurjchem-119 373 4     SPACE eurjchem-119 373 5 capabilities capability NOUN eurjchem-119 373 6     SPACE eurjchem-119 373 7 of of ADP eurjchem-119 373 8     SPACE eurjchem-119 373 9 these these DET eurjchem-119 373 10     SPACE eurjchem-119 373 11 methods method NOUN eurjchem-119 373 12     SPACE eurjchem-119 373 13 were be AUX eurjchem-119 373 14     SPACE eurjchem-119 373 15 different different ADJ eurjchem-119 373 16 , , PUNCT eurjchem-119 373 17     SPACE eurjchem-119 373 18 however however ADV eurjchem-119 373 19 . . PUNCT eurjchem-119 373 20     SPACE eurjchem-119 373 21 while while SCONJ eurjchem-119 373 22     SPACE eurjchem-119 373 23 ceo ceo NOUN eurjchem-119 373 24     SPACE eurjchem-119 373 25 expressions expression NOUN eurjchem-119 373 26     SPACE eurjchem-119 373 27 do do AUX eurjchem-119 373 28     SPACE eurjchem-119 373 29 not not PART eurjchem-119 373 30     SPACE eurjchem-119 373 31 lend lend VERB eurjchem-119 373 32     SPACE eurjchem-119 373 33 themselves themselves PRON eurjchem-119 373 34     SPACE eurjchem-119 373 35 easily easily ADV eurjchem-119 373 36     SPACE eurjchem-119 373 37 to to ADP eurjchem-119 373 38     SPACE eurjchem-119 373 39 a a DET eurjchem-119 373 40     SPACE eurjchem-119 373 41 quantitative quantitative ADJ eurjchem-119 373 42     SPACE eurjchem-119 373 43 analysis analysis NOUN eurjchem-119 373 44 , , PUNCT eurjchem-119 373 45     SPACE eurjchem-119 373 46 sos sos PROPN eurjchem-119 373 47     SPACE eurjchem-119 373 48 ones one NOUN eurjchem-119 373 49     SPACE eurjchem-119 373 50 can can AUX eurjchem-119 373 51     SPACE eurjchem-119 373 52 be be AUX eurjchem-119 373 53     SPACE eurjchem-119 373 54 simplified simplify VERB eurjchem-119 373 55     SPACE eurjchem-119 373 56 to to ADP eurjchem-119 373 57     SPACE eurjchem-119 373 58 essential essential ADJ eurjchem-119 373 59     SPACE eurjchem-119 373 60 state state NOUN eurjchem-119 373 61     SPACE eurjchem-119 373 62 models model NOUN eurjchem-119 373 63     SPACE eurjchem-119 373 64 and and CCONJ eurjchem-119 373 65     SPACE eurjchem-119 373 66 employed employ VERB eurjchem-119 373 67     SPACE eurjchem-119 373 68 to to PART eurjchem-119 373 69     SPACE eurjchem-119 373 70 identify identify VERB eurjchem-119 373 71     SPACE eurjchem-119 373 72 2pa 2pa ADJ eurjchem-119 373 73     SPACE eurjchem-119 373 74 resonant resonant NOUN eurjchem-119 373 75     SPACE eurjchem-119 373 76 states state NOUN eurjchem-119 373 77     SPACE eurjchem-119 373 78 and and CCONJ eurjchem-119 373 79     SPACE eurjchem-119 373 80 interpret interpret VERB eurjchem-119 373 81     SPACE eurjchem-119 373 82 the the DET eurjchem-119 373 83     SPACE eurjchem-119 373 84 relationships relationship NOUN eurjchem-119 373 85     SPACE eurjchem-119 373 86 between between ADP eurjchem-119 373 87     SPACE eurjchem-119 373 88 the the DET eurjchem-119 373 89     SPACE eurjchem-119 373 90 electronic electronic ADJ eurjchem-119 373 91     SPACE eurjchem-119 373 92 structure structure NOUN eurjchem-119 373 93     SPACE eurjchem-119 373 94 and and CCONJ eurjchem-119 373 95     SPACE eurjchem-119 373 96 2pa 2pa ADJ eurjchem-119 373 97     SPACE eurjchem-119 373 98 profiles profile NOUN eurjchem-119 373 99 . . PUNCT eurjchem-119 373 100     SPACE eurjchem-119 373 101 natural natural ADJ eurjchem-119 373 102     SPACE eurjchem-119 373 103 transition transition NOUN eurjchem-119 373 104     SPACE eurjchem-119 373 105 orbitals orbital NOUN eurjchem-119 373 106     SPACE eurjchem-119 373 107 were be AUX eurjchem-119 373 108     SPACE eurjchem-119 373 109 also also ADV eurjchem-119 373 110     SPACE eurjchem-119 373 111 helpful helpful ADJ eurjchem-119 373 112     SPACE eurjchem-119 373 113 to to PART eurjchem-119 373 114     SPACE eurjchem-119 373 115 compare compare VERB eurjchem-119 373 116     SPACE eurjchem-119 373 117 the the DET eurjchem-119 373 118     SPACE eurjchem-119 373 119 electronic electronic ADJ eurjchem-119 373 120     SPACE eurjchem-119 373 121 structure structure NOUN eurjchem-119 373 122     SPACE eurjchem-119 373 123 of of ADP eurjchem-119 373 124     SPACE eurjchem-119 373 125 the the DET eurjchem-119 373 126     SPACE eurjchem-119 373 127 linear linear NOUN eurjchem-119 373 128     SPACE eurjchem-119 373 129 and and CCONJ eurjchem-119 373 130     SPACE eurjchem-119 373 131 two‐photon two‐photon NOUN eurjchem-119 373 132     SPACE eurjchem-119 373 133 absorbing absorbing ADJ eurjchem-119 373 134     SPACE eurjchem-119 373 135 states state NOUN eurjchem-119 373 136 . . PUNCT eurjchem-119 373 137     SPACE eurjchem-119 374 1 state state NOUN eurjchem-119 374 2     SPACE eurjchem-119 374 3 to to ADP eurjchem-119 374 4     SPACE eurjchem-119 374 5 state state NOUN eurjchem-119 374 6     SPACE eurjchem-119 374 7 transition transition NOUN eurjchem-119 374 8     SPACE eurjchem-119 374 9 dipole dipole NOUN eurjchem-119 374 10     SPACE eurjchem-119 374 11 moments moment NOUN eurjchem-119 374 12 , , PUNCT eurjchem-119 374 13     SPACE eurjchem-119 374 14 necessary necessary ADJ eurjchem-119 374 15     SPACE eurjchem-119 374 16 for for ADP eurjchem-119 374 17     SPACE eurjchem-119 374 18 sos sos NOUN eurjchem-119 374 19     SPACE eurjchem-119 374 20 expressions expression NOUN eurjchem-119 374 21     SPACE eurjchem-119 374 22 are be AUX eurjchem-119 374 23     SPACE eurjchem-119 374 24 calculated calculate VERB eurjchem-119 374 25     SPACE eurjchem-119 374 26 with with ADP eurjchem-119 374 27     SPACE eurjchem-119 374 28 atda atda NOUN eurjchem-119 374 29     SPACE eurjchem-119 374 30 and and CCONJ eurjchem-119 374 31     SPACE eurjchem-119 374 32 used use VERB eurjchem-119 374 33     SPACE eurjchem-119 374 34 to to PART eurjchem-119 374 35     SPACE eurjchem-119 374 36 describe describe VERB eurjchem-119 374 37     SPACE eurjchem-119 374 38 two‐photon two‐photon NOUN eurjchem-119 374 39     SPACE eurjchem-119 374 40 processes process NOUN eurjchem-119 374 41 . . PUNCT eurjchem-119 374 42     SPACE eurjchem-119 374 43 numerical numerical ADJ eurjchem-119 374 44     SPACE eurjchem-119 374 45 values value NOUN eurjchem-119 374 46     SPACE eurjchem-119 374 47 of of ADP eurjchem-119 374 48     SPACE eurjchem-119 374 49 the the DET eurjchem-119 374 50     SPACE eurjchem-119 374 51 cross‐sections cross‐section NOUN eurjchem-119 374 52     SPACE eurjchem-119 374 53 obtained obtain VERB eurjchem-119 374 54     SPACE eurjchem-119 374 55 in in ADP eurjchem-119 374 56     SPACE eurjchem-119 374 57 sos sos NOUN eurjchem-119 374 58     SPACE eurjchem-119 374 59 and and CCONJ eurjchem-119 374 60     SPACE eurjchem-119 374 61 ceo ceo NOUN eurjchem-119 374 62     SPACE eurjchem-119 374 63 were be AUX eurjchem-119 374 64     SPACE eurjchem-119 374 65 found find VERB eurjchem-119 374 66     SPACE eurjchem-119 374 67 to to PART eurjchem-119 374 68     SPACE eurjchem-119 374 69 be be AUX eurjchem-119 374 70     SPACE eurjchem-119 374 71 in in ADP eurjchem-119 374 72     SPACE eurjchem-119 374 73 good good ADJ eurjchem-119 374 74     SPACE eurjchem-119 374 75 quantitative quantitative ADJ eurjchem-119 374 76     SPACE eurjchem-119 374 77 agreement agreement NOUN eurjchem-119 374 78     SPACE eurjchem-119 374 79 with with ADP eurjchem-119 374 80     SPACE eurjchem-119 374 81 each each DET eurjchem-119 374 82     SPACE eurjchem-119 374 83 other other ADJ eurjchem-119 374 84 . . PUNCT eurjchem-119 374 85     SPACE eurjchem-119 374 86 both both DET eurjchem-119 374 87     SPACE eurjchem-119 374 88 sos sos NOUN eurjchem-119 374 89     SPACE eurjchem-119 374 90 and and CCONJ eurjchem-119 374 91     SPACE eurjchem-119 374 92 ceo ceo NOUN eurjchem-119 374 93     SPACE eurjchem-119 374 94 results result NOUN eurjchem-119 374 95     SPACE eurjchem-119 374 96 are be AUX eurjchem-119 374 97     SPACE eurjchem-119 374 98 in in ADP eurjchem-119 374 99     SPACE eurjchem-119 374 100 good good ADJ eurjchem-119 374 101     SPACE eurjchem-119 374 102 agreement agreement NOUN eurjchem-119 374 103     SPACE eurjchem-119 374 104 with with ADP eurjchem-119 374 105     SPACE eurjchem-119 374 106 experiment experiment NOUN eurjchem-119 374 107 . . PUNCT eurjchem-119 374 108     SPACE eurjchem-119 375 1 this this PRON eurjchem-119 375 2     SPACE eurjchem-119 375 3 validates validate VERB eurjchem-119 375 4     SPACE eurjchem-119 375 5 the the DET eurjchem-119 375 6     SPACE eurjchem-119 375 7 use use NOUN eurjchem-119 375 8     SPACE eurjchem-119 375 9 of of ADP eurjchem-119 375 10     SPACE eurjchem-119 375 11 td‐ td‐ ADV eurjchem-119 375 12 dft dft PROPN eurjchem-119 375 13     SPACE eurjchem-119 375 14 as as ADP eurjchem-119 375 15     SPACE eurjchem-119 375 16 a a DET eurjchem-119 375 17     SPACE eurjchem-119 375 18 part part NOUN eurjchem-119 375 19     SPACE eurjchem-119 375 20 of of ADP eurjchem-119 375 21     SPACE eurjchem-119 375 22 rational rational ADJ eurjchem-119 375 23     SPACE eurjchem-119 375 24 design design NOUN eurjchem-119 375 25     SPACE eurjchem-119 375 26 strategies strategy NOUN eurjchem-119 375 27     SPACE eurjchem-119 375 28 directed direct VERB eurjchem-119 375 29     SPACE eurjchem-119 375 30 toward toward ADP eurjchem-119 375 31     SPACE eurjchem-119 375 32 new new ADJ eurjchem-119 375 33     SPACE eurjchem-119 375 34 and and CCONJ eurjchem-119 375 35     SPACE eurjchem-119 375 36 improved improve VERB eurjchem-119 375 37     SPACE eurjchem-119 375 38 two‐photon two‐photon NOUN eurjchem-119 375 39     SPACE eurjchem-119 375 40 absorbing absorbing ADJ eurjchem-119 375 41     SPACE eurjchem-119 375 42 materials material NOUN eurjchem-119 375 43     SPACE eurjchem-119 375 44 for for ADP eurjchem-119 375 45     SPACE eurjchem-119 375 46 bioimaging bioimaging NOUN eurjchem-119 375 47     SPACE eurjchem-119 375 48 and and CCONJ eurjchem-119 375 49     SPACE eurjchem-119 375 50 optical optical ADJ eurjchem-119 375 51     SPACE eurjchem-119 375 52 data datum NOUN eurjchem-119 375 53     SPACE eurjchem-119 375 54 storage storage NOUN eurjchem-119 375 55 . . PUNCT eurjchem-119 375 56         SPACE eurjchem-119 376 1 3 3 NUM eurjchem-119 376 2 . . PUNCT eurjchem-119 376 3     SPACE eurjchem-119 376 4 density density NOUN eurjchem-119 376 5     SPACE eurjchem-119 376 6 functional functional ADJ eurjchem-119 376 7     SPACE eurjchem-119 376 8 theory theory NOUN eurjchem-119 376 9     SPACE eurjchem-119 376 10 approach approach NOUN eurjchem-119 376 11     SPACE eurjchem-119 376 12 to to PART eurjchem-119 376 13     SPACE eurjchem-119 376 14 photochemistry photochemistry NOUN eurjchem-119 376 15         SPACE eurjchem-119 376 16 3.1 3.1 NUM eurjchem-119 376 17 . . PUNCT eurjchem-119 376 18     SPACE eurjchem-119 377 1 theory theory NOUN eurjchem-119 377 2         SPACE eurjchem-119 377 3 in in ADP eurjchem-119 377 4     SPACE eurjchem-119 377 5 this this DET eurjchem-119 377 6     SPACE eurjchem-119 377 7 section section NOUN eurjchem-119 377 8     SPACE eurjchem-119 377 9 we we PRON eurjchem-119 377 10     SPACE eurjchem-119 377 11 review review VERB eurjchem-119 377 12     SPACE eurjchem-119 377 13 dft‐based dft‐based ADJ eurjchem-119 377 14     SPACE eurjchem-119 377 15 methods method NOUN eurjchem-119 377 16     SPACE eurjchem-119 377 17 that that PRON eurjchem-119 377 18     SPACE eurjchem-119 377 19 can can AUX eurjchem-119 377 20     SPACE eurjchem-119 377 21 be be AUX eurjchem-119 377 22     SPACE eurjchem-119 377 23 used use VERB eurjchem-119 377 24     SPACE eurjchem-119 377 25 to to PART eurjchem-119 377 26     SPACE eurjchem-119 377 27 simulate simulate VERB eurjchem-119 377 28     SPACE eurjchem-119 377 29 photochemical photochemical ADJ eurjchem-119 377 30     SPACE eurjchem-119 377 31 processes process NOUN eurjchem-119 377 32 , , PUNCT eurjchem-119 377 33     SPACE eurjchem-119 377 34 such such ADJ eurjchem-119 377 35     SPACE eurjchem-119 377 36 as as SCONJ eurjchem-119 377 37     SPACE eurjchem-119 377 38 light light NOUN eurjchem-119 377 39     SPACE eurjchem-119 377 40 initiated initiate VERB eurjchem-119 377 41     SPACE eurjchem-119 377 42 bond bond NOUN eurjchem-119 377 43     SPACE eurjchem-119 377 44 breaking breaking NOUN eurjchem-119 377 45     SPACE eurjchem-119 377 46 and and CCONJ eurjchem-119 377 47     SPACE eurjchem-119 377 48 formation formation NOUN eurjchem-119 377 49 . . PUNCT eurjchem-119 377 50     SPACE eurjchem-119 378 1 this this DET eurjchem-119 378 2     SPACE eurjchem-119 378 3 task task NOUN eurjchem-119 378 4     SPACE eurjchem-119 378 5 is be AUX eurjchem-119 378 6     SPACE eurjchem-119 378 7 far far ADV eurjchem-119 378 8     SPACE eurjchem-119 378 9 from from ADP eurjchem-119 378 10     SPACE eurjchem-119 378 11 trivial trivial ADJ eurjchem-119 378 12 , , PUNCT eurjchem-119 378 13     SPACE eurjchem-119 378 14 as as SCONJ eurjchem-119 378 15     SPACE eurjchem-119 378 16 ks ks NOUN eurjchem-119 378 17     SPACE eurjchem-119 378 18 formalism formalism NOUN eurjchem-119 378 19     SPACE eurjchem-119 378 20 of of ADP eurjchem-119 378 21     SPACE eurjchem-119 378 22 dft dft NOUN eurjchem-119 378 23     SPACE eurjchem-119 378 24 was be AUX eurjchem-119 378 25     SPACE eurjchem-119 378 26 developed develop VERB eurjchem-119 378 27     SPACE eurjchem-119 378 28 for for ADP eurjchem-119 378 29     SPACE eurjchem-119 378 30 non‐ non‐ ADV eurjchem-119 378 31 degenerate degenerate ADJ eurjchem-119 378 32     SPACE eurjchem-119 378 33 cases case NOUN eurjchem-119 378 34 ; ; PUNCT eurjchem-119 378 35     SPACE eurjchem-119 378 36 it it PRON eurjchem-119 378 37     SPACE eurjchem-119 378 38 breaks break VERB eurjchem-119 378 39     SPACE eurjchem-119 378 40 down down ADP eurjchem-119 378 41     SPACE eurjchem-119 378 42 for for ADP eurjchem-119 378 43     SPACE eurjchem-119 378 44 systems system NOUN eurjchem-119 378 45     SPACE eurjchem-119 378 46 with with ADP eurjchem-119 378 47     SPACE eurjchem-119 378 48 strong strong ADJ eurjchem-119 378 49     SPACE eurjchem-119 378 50 diradical diradical ADJ eurjchem-119 378 51     SPACE eurjchem-119 378 52 character character NOUN eurjchem-119 378 53     SPACE eurjchem-119 378 54 and and CCONJ eurjchem-119 378 55     SPACE eurjchem-119 378 56 degeneracy degeneracy NOUN eurjchem-119 378 57     SPACE eurjchem-119 378 58 of of ADP eurjchem-119 378 59     SPACE eurjchem-119 378 60 the the DET eurjchem-119 378 61     SPACE eurjchem-119 378 62 electronic electronic ADJ eurjchem-119 378 63     SPACE eurjchem-119 378 64 levels level NOUN eurjchem-119 378 65 , , PUNCT eurjchem-119 378 66     SPACE eurjchem-119 378 67 such such ADJ eurjchem-119 378 68     SPACE eurjchem-119 378 69 as as ADP eurjchem-119 378 70     SPACE eurjchem-119 378 71 cix cix NOUN eurjchem-119 378 72     SPACE eurjchem-119 378 73 geometries geometry NOUN eurjchem-119 378 74 . . PUNCT eurjchem-119 378 75     SPACE eurjchem-119 378 76 however however ADV eurjchem-119 378 77 , , PUNCT eurjchem-119 378 78     SPACE eurjchem-119 378 79 the the DET eurjchem-119 378 80     SPACE eurjchem-119 378 81 static static NOUN eurjchem-119 378 82     SPACE eurjchem-119 378 83 ( ( PUNCT eurjchem-119 378 84 also also ADV eurjchem-119 378 85     SPACE eurjchem-119 378 86 known know VERB eurjchem-119 378 87     SPACE eurjchem-119 378 88 as as ADP eurjchem-119 378 89     SPACE eurjchem-119 378 90 left‐ left‐ NOUN eurjchem-119 378 91 right right ADJ eurjchem-119 378 92 ) ) PUNCT eurjchem-119 378 93     SPACE eurjchem-119 378 94 electron electron NOUN eurjchem-119 378 95     SPACE eurjchem-119 378 96 correlation correlation NOUN eurjchem-119 378 97     SPACE eurjchem-119 378 98 can can AUX eurjchem-119 378 99     SPACE eurjchem-119 378 100 be be AUX eurjchem-119 378 101     SPACE eurjchem-119 378 102 taken take VERB eurjchem-119 378 103     SPACE eurjchem-119 378 104 into into ADP eurjchem-119 378 105     SPACE eurjchem-119 378 106 account account NOUN eurjchem-119 378 107     SPACE eurjchem-119 378 108 by by ADP eurjchem-119 378 109     SPACE eurjchem-119 378 110 using use VERB eurjchem-119 378 111     SPACE eurjchem-119 378 112 different different ADJ eurjchem-119 378 113     SPACE eurjchem-119 378 114 orbitals orbital NOUN eurjchem-119 378 115     SPACE eurjchem-119 378 116 for for ADP eurjchem-119 378 117     SPACE eurjchem-119 378 118 different different ADJ eurjchem-119 378 119     SPACE eurjchem-119 378 120 spin spin NOUN eurjchem-119 378 121 . . PUNCT eurjchem-119 378 122     SPACE eurjchem-119 379 1 this this DET eurjchem-119 379 2     SPACE eurjchem-119 379 3 approach approach NOUN eurjchem-119 379 4 , , PUNCT eurjchem-119 379 5     SPACE eurjchem-119 379 6 known know VERB eurjchem-119 379 7     SPACE eurjchem-119 379 8 as as ADP eurjchem-119 379 9     SPACE eurjchem-119 379 10 unrestricted unrestricted ADJ eurjchem-119 379 11     SPACE eurjchem-119 379 12 ks ks NOUN eurjchem-119 379 13     SPACE eurjchem-119 379 14 formalism formalism NOUN eurjchem-119 379 15     SPACE eurjchem-119 379 16 is be AUX eurjchem-119 379 17     SPACE eurjchem-119 379 18 known know VERB eurjchem-119 379 19     SPACE eurjchem-119 379 20 to to PART eurjchem-119 379 21     SPACE eurjchem-119 379 22 yield yield VERB eurjchem-119 379 23     SPACE eurjchem-119 379 24 a a DET eurjchem-119 379 25     SPACE eurjchem-119 379 26 qualitatively qualitatively ADV eurjchem-119 379 27     SPACE eurjchem-119 379 28 correct correct ADJ eurjchem-119 379 29     SPACE eurjchem-119 379 30 description description NOUN eurjchem-119 379 31     SPACE eurjchem-119 379 32 of of ADP eurjchem-119 379 33     SPACE eurjchem-119 379 34 the the DET eurjchem-119 379 35     SPACE eurjchem-119 379 36 bond bond NOUN eurjchem-119 379 37     SPACE eurjchem-119 379 38 breaking break VERB eurjchem-119 379 39     SPACE eurjchem-119 380 1 [ [ X eurjchem-119 380 2 153 153 NUM eurjchem-119 380 3 ] ] PUNCT eurjchem-119 380 4 . . PUNCT eurjchem-119 380 5     SPACE eurjchem-119 380 6 alternatives alternative NOUN eurjchem-119 380 7     SPACE eurjchem-119 380 8 to to ADP eurjchem-119 380 9     SPACE eurjchem-119 380 10 the the DET eurjchem-119 380 11     SPACE eurjchem-119 380 12 broken broken ADJ eurjchem-119 380 13     SPACE eurjchem-119 380 14 spin‐symmetry spin‐symmetry NOUN eurjchem-119 380 15     SPACE eurjchem-119 380 16 ks ks NOUN eurjchem-119 380 17     SPACE eurjchem-119 380 18 solution solution NOUN eurjchem-119 380 19     SPACE eurjchem-119 380 20 exist exist VERB eurjchem-119 380 21 , , PUNCT eurjchem-119 380 22     SPACE eurjchem-119 380 23 including include VERB eurjchem-119 380 24     SPACE eurjchem-119 380 25 the the DET eurjchem-119 380 26     SPACE eurjchem-119 380 27 multireference multireference NOUN eurjchem-119 380 28     SPACE eurjchem-119 380 29 dft dft PROPN eurjchem-119 380 30     SPACE eurjchem-119 380 31 [ [ X eurjchem-119 380 32 154 154 NUM eurjchem-119 380 33 ] ] PUNCT eurjchem-119 380 34 , , PUNCT eurjchem-119 380 35     SPACE eurjchem-119 380 36 the the DET eurjchem-119 380 37     SPACE eurjchem-119 380 38 local local ADJ eurjchem-119 380 39     SPACE eurjchem-119 380 40 hf hf NOUN eurjchem-119 380 41     SPACE eurjchem-119 380 42 method method NOUN eurjchem-119 380 43     SPACE eurjchem-119 381 1 [ [ X eurjchem-119 381 2 155 155 NUM eurjchem-119 381 3 ] ] PUNCT eurjchem-119 381 4 , , PUNCT eurjchem-119 381 5     SPACE eurjchem-119 381 6 and and CCONJ eurjchem-119 381 7     SPACE eurjchem-119 381 8 the the DET eurjchem-119 381 9     SPACE eurjchem-119 381 10 ensemble ensemble ADJ eurjchem-119 381 11     SPACE eurjchem-119 381 12 ks ks NOUN eurjchem-119 381 13     SPACE eurjchem-119 381 14 approach approach NOUN eurjchem-119 381 15     SPACE eurjchem-119 382 1 [ [ X eurjchem-119 382 2 156 156 NUM eurjchem-119 382 3 ] ] PUNCT eurjchem-119 382 4 . . PUNCT eurjchem-119 382 5     SPACE eurjchem-119 383 1 these these DET eurjchem-119 383 2     SPACE eurjchem-119 383 3 new new ADJ eurjchem-119 383 4     SPACE eurjchem-119 383 5 approaches approach NOUN eurjchem-119 383 6 , , PUNCT eurjchem-119 383 7     SPACE eurjchem-119 383 8 however however ADV eurjchem-119 383 9 , , PUNCT eurjchem-119 383 10     SPACE eurjchem-119 383 11 require require VERB eurjchem-119 383 12     SPACE eurjchem-119 383 13 development development NOUN eurjchem-119 383 14     SPACE eurjchem-119 383 15 of of ADP eurjchem-119 383 16     SPACE eurjchem-119 383 17 new new ADJ eurjchem-119 383 18     SPACE eurjchem-119 383 19 exchange‐correlation exchange‐correlation NOUN eurjchem-119 383 20     SPACE eurjchem-119 383 21 functionals functional NOUN eurjchem-119 383 22     SPACE eurjchem-119 383 23 to to PART eurjchem-119 383 24     SPACE eurjchem-119 383 25 obtain obtain VERB eurjchem-119 383 26     SPACE eurjchem-119 383 27 accurate accurate ADJ eurjchem-119 383 28     SPACE eurjchem-119 383 29 numerical numerical ADJ eurjchem-119 383 30     SPACE eurjchem-119 383 31 results result NOUN eurjchem-119 383 32 . . PUNCT eurjchem-119 383 33     SPACE eurjchem-119 384 1 excited excite VERB eurjchem-119 384 2     SPACE eurjchem-119 384 3 states state NOUN eurjchem-119 384 4 , , PUNCT eurjchem-119 384 5     SPACE eurjchem-119 384 6 on on ADP eurjchem-119 384 7     SPACE eurjchem-119 384 8 the the DET eurjchem-119 384 9     SPACE eurjchem-119 384 10 other other ADJ eurjchem-119 384 11     SPACE eurjchem-119 384 12 hand hand NOUN eurjchem-119 384 13 , , PUNCT eurjchem-119 384 14     SPACE eurjchem-119 384 15 require require VERB eurjchem-119 384 16     SPACE eurjchem-119 384 17 the the DET eurjchem-119 384 18     SPACE eurjchem-119 384 19 restricted restrict VERB eurjchem-119 384 20     SPACE eurjchem-119 384 21 formalism formalism NOUN eurjchem-119 384 22     SPACE eurjchem-119 384 23 to to PART eurjchem-119 384 24     SPACE eurjchem-119 384 25 avoid avoid VERB eurjchem-119 384 26     SPACE eurjchem-119 384 27 a a DET eurjchem-119 384 28     SPACE eurjchem-119 384 29 heavy heavy ADJ eurjchem-119 384 30     SPACE eurjchem-119 384 31 mixing mixing NOUN eurjchem-119 384 32     SPACE eurjchem-119 384 33 of of ADP eurjchem-119 384 34     SPACE eurjchem-119 384 35 the the DET eurjchem-119 384 36     SPACE eurjchem-119 384 37 higher high ADJ eurjchem-119 384 38     SPACE eurjchem-119 384 39 spin spin NOUN eurjchem-119 384 40     SPACE eurjchem-119 384 41 states state NOUN eurjchem-119 384 42     SPACE eurjchem-119 384 43 into into ADP eurjchem-119 384 44     SPACE eurjchem-119 384 45 description description NOUN eurjchem-119 384 46     SPACE eurjchem-119 384 47 of of ADP eurjchem-119 384 48     SPACE eurjchem-119 384 49 the the DET eurjchem-119 384 50     SPACE eurjchem-119 384 51 excited excited ADJ eurjchem-119 384 52     SPACE eurjchem-119 384 53 singlet singlet NOUN eurjchem-119 384 54 . . PUNCT eurjchem-119 384 55     SPACE eurjchem-119 385 1 although although SCONJ eurjchem-119 385 2     SPACE eurjchem-119 385 3 td‐dft td‐dft NOUN eurjchem-119 385 4     SPACE eurjchem-119 385 5 was be AUX eurjchem-119 385 6     SPACE eurjchem-119 385 7 suggested suggest VERB eurjchem-119 385 8     SPACE eurjchem-119 385 9 on on ADP eurjchem-119 385 10     SPACE eurjchem-119 385 11 the the DET eurjchem-119 385 12     SPACE eurjchem-119 385 13 unrestricted unrestricted ADJ eurjchem-119 385 14     SPACE eurjchem-119 385 15 ks ks NOUN eurjchem-119 385 16     SPACE eurjchem-119 385 17 reference reference NOUN eurjchem-119 385 18     SPACE eurjchem-119 386 1 [ [ X eurjchem-119 386 2 157 157 NUM eurjchem-119 386 3 ] ] PUNCT eurjchem-119 386 4 , , PUNCT eurjchem-119 386 5     SPACE eurjchem-119 386 6 this this PRON eurjchem-119 386 7     SPACE eurjchem-119 386 8 is be AUX eurjchem-119 386 9     SPACE eurjchem-119 386 10 considered consider VERB eurjchem-119 386 11     SPACE eurjchem-119 386 12 to to PART eurjchem-119 386 13     SPACE eurjchem-119 386 14 be be AUX eurjchem-119 386 15     SPACE eurjchem-119 386 16 incorrect incorrect ADJ eurjchem-119 386 17     SPACE eurjchem-119 386 18 in in ADP eurjchem-119 386 19     SPACE eurjchem-119 386 20 a a DET eurjchem-119 386 21     SPACE eurjchem-119 386 22 rigorous rigorous ADJ eurjchem-119 386 23     SPACE eurjchem-119 386 24 theory theory NOUN eurjchem-119 386 25     SPACE eurjchem-119 387 1 [ [ X eurjchem-119 387 2 158 158 NUM eurjchem-119 387 3 ] ] PUNCT eurjchem-119 387 4 . . PUNCT eurjchem-119 387 5     SPACE eurjchem-119 388 1 one one NUM eurjchem-119 388 2     SPACE eurjchem-119 388 3 possible possible ADJ eurjchem-119 388 4     SPACE eurjchem-119 388 5 approach approach NOUN eurjchem-119 388 6     SPACE eurjchem-119 388 7 to to ADP eurjchem-119 388 8     SPACE eurjchem-119 388 9 pes pe NOUN eurjchem-119 388 10     SPACE eurjchem-119 388 11 of of ADP eurjchem-119 388 12     SPACE eurjchem-119 388 13 the the DET eurjchem-119 388 14     SPACE eurjchem-119 388 15 excited excited ADJ eurjchem-119 388 16     SPACE eurjchem-119 388 17 states state NOUN eurjchem-119 388 18     SPACE eurjchem-119 388 19 can can AUX eurjchem-119 388 20     SPACE eurjchem-119 388 21 be be AUX eurjchem-119 388 22     SPACE eurjchem-119 388 23 formulated formulate VERB eurjchem-119 388 24     SPACE eurjchem-119 388 25 by by ADP eurjchem-119 388 26     SPACE eurjchem-119 388 27 adding add VERB eurjchem-119 388 28     SPACE eurjchem-119 388 29 the the DET eurjchem-119 388 30     SPACE eurjchem-119 388 31 excitation excitation NOUN eurjchem-119 388 32     SPACE eurjchem-119 388 33 energies energy NOUN eurjchem-119 388 34     SPACE eurjchem-119 388 35 obtained obtain VERB eurjchem-119 388 36     SPACE eurjchem-119 388 37 in in ADP eurjchem-119 388 38     SPACE eurjchem-119 388 39 the the DET eurjchem-119 388 40     SPACE eurjchem-119 388 41 rtd‐dft rtd‐dft NOUN eurjchem-119 388 42     SPACE eurjchem-119 388 43 formalism formalism NOUN eurjchem-119 388 44     SPACE eurjchem-119 388 45 to to ADP eurjchem-119 388 46     SPACE eurjchem-119 388 47 the the DET eurjchem-119 388 48     SPACE eurjchem-119 388 49 ground ground NOUN eurjchem-119 388 50     SPACE eurjchem-119 388 51 state state NOUN eurjchem-119 388 52     SPACE eurjchem-119 388 53 energies energy NOUN eurjchem-119 388 54     SPACE eurjchem-119 388 55 calculated calculate VERB eurjchem-119 388 56     SPACE eurjchem-119 388 57 with with ADP eurjchem-119 388 58     SPACE eurjchem-119 388 59 the the DET eurjchem-119 388 60     SPACE eurjchem-119 388 61 unrestricted unrestricted ADJ eurjchem-119 388 62     SPACE eurjchem-119 388 63 ks ks NOUN eurjchem-119 388 64     SPACE eurjchem-119 388 65 method method NOUN eurjchem-119 388 66 . . PUNCT eurjchem-119 388 67     SPACE eurjchem-119 389 1 thereafter thereafter ADV eurjchem-119 389 2     SPACE eurjchem-119 389 3 we we PRON eurjchem-119 389 4     SPACE eurjchem-119 389 5 will will AUX eurjchem-119 389 6     SPACE eurjchem-119 389 7 refer refer VERB eurjchem-119 389 8     SPACE eurjchem-119 389 9 to to ADP eurjchem-119 389 10     SPACE eurjchem-119 389 11 this this DET eurjchem-119 389 12     SPACE eurjchem-119 389 13 approach approach NOUN eurjchem-119 389 14     SPACE eurjchem-119 389 15 as as ADP eurjchem-119 389 16     SPACE eurjchem-119 389 17 to to PART eurjchem-119 389 18     SPACE eurjchem-119 389 19 rtd‐udft rtd‐udft VERB eurjchem-119 389 20 . . PUNCT eurjchem-119 389 21     SPACE eurjchem-119 389 22 although although SCONJ eurjchem-119 389 23     SPACE eurjchem-119 389 24 for for ADP eurjchem-119 389 25     SPACE eurjchem-119 389 26 the the DET eurjchem-119 389 27     SPACE eurjchem-119 389 28 photoswitching photoswitche VERB eurjchem-119 389 29     SPACE eurjchem-119 389 30 systems system NOUN eurjchem-119 389 31     SPACE eurjchem-119 389 32 considered consider VERB eurjchem-119 389 33     SPACE eurjchem-119 389 34 in in ADP eurjchem-119 389 35     SPACE eurjchem-119 389 36 this this DET eurjchem-119 389 37     SPACE eurjchem-119 389 38 review review NOUN eurjchem-119 389 39     SPACE eurjchem-119 389 40 the the DET eurjchem-119 389 41     SPACE eurjchem-119 389 42 difference difference NOUN eurjchem-119 389 43     SPACE eurjchem-119 389 44 in in ADP eurjchem-119 389 45     SPACE eurjchem-119 389 46 the the DET eurjchem-119 389 47     SPACE eurjchem-119 389 48 ground ground NOUN eurjchem-119 389 49     SPACE eurjchem-119 389 50 state state NOUN eurjchem-119 389 51     SPACE eurjchem-119 389 52 energies energy NOUN eurjchem-119 389 53     SPACE eurjchem-119 389 54 obtained obtain VERB eurjchem-119 389 55     SPACE eurjchem-119 389 56 with with ADP eurjchem-119 389 57     SPACE eurjchem-119 389 58 restricted restrict VERB eurjchem-119 389 59     SPACE eurjchem-119 389 60 and and CCONJ eurjchem-119 389 61     SPACE eurjchem-119 389 62 unrestricted unrestricted ADJ eurjchem-119 389 63     SPACE eurjchem-119 389 64 ks ks NOUN eurjchem-119 389 65     SPACE eurjchem-119 389 66 formalisms formalism NOUN eurjchem-119 389 67     SPACE eurjchem-119 389 68 are be AUX eurjchem-119 389 69     SPACE eurjchem-119 389 70 close close ADJ eurjchem-119 389 71     SPACE eurjchem-119 389 72 to to ADP eurjchem-119 389 73     SPACE eurjchem-119 389 74 within within ADP eurjchem-119 389 75     SPACE eurjchem-119 389 76 20 20 NUM eurjchem-119 389 77     SPACE eurjchem-119 389 78 kcal kcal ADJ eurjchem-119 389 79 / / SYM eurjchem-119 389 80 mole mole NOUN eurjchem-119 389 81     SPACE eurjchem-119 389 82 or or CCONJ eurjchem-119 389 83     SPACE eurjchem-119 389 84 less less ADJ eurjchem-119 389 85 , , PUNCT eurjchem-119 389 86     SPACE eurjchem-119 389 87 we we PRON eurjchem-119 389 88     SPACE eurjchem-119 389 89 will will AUX eurjchem-119 389 90     SPACE eurjchem-119 389 91 numerically numerically ADV eurjchem-119 389 92     SPACE eurjchem-119 389 93 show show NOUN eurjchem-119 389 94     SPACE eurjchem-119 389 95 that that SCONJ eurjchem-119 389 96     SPACE eurjchem-119 389 97 this this DET eurjchem-119 389 98     SPACE eurjchem-119 389 99 difference difference NOUN eurjchem-119 389 100     SPACE eurjchem-119 389 101 is be AUX eurjchem-119 389 102     SPACE eurjchem-119 389 103 sufficient sufficient ADJ eurjchem-119 389 104     SPACE eurjchem-119 389 105 to to PART eurjchem-119 389 106     SPACE eurjchem-119 389 107 bring bring VERB eurjchem-119 389 108     SPACE eurjchem-119 389 109 excited excited ADJ eurjchem-119 389 110     SPACE eurjchem-119 389 111 states state NOUN eurjchem-119 389 112     SPACE eurjchem-119 389 113 pes pe NOUN eurjchem-119 389 114     SPACE eurjchem-119 389 115 to to PART eurjchem-119 389 116     SPACE eurjchem-119 389 117 agreement agreement NOUN eurjchem-119 389 118     SPACE eurjchem-119 389 119 with with ADP eurjchem-119 389 120     SPACE eurjchem-119 389 121 the the DET eurjchem-119 389 122     SPACE eurjchem-119 389 123 results result NOUN eurjchem-119 389 124     SPACE eurjchem-119 389 125 obtained obtain VERB eurjchem-119 389 126     SPACE eurjchem-119 389 127 at at ADP eurjchem-119 389 128     SPACE eurjchem-119 389 129 the the DET eurjchem-119 389 130     SPACE eurjchem-119 389 131 higher high ADJ eurjchem-119 389 132     SPACE eurjchem-119 389 133 theory theory NOUN eurjchem-119 389 134     SPACE eurjchem-119 389 135 level level NOUN eurjchem-119 389 136 , , PUNCT eurjchem-119 389 137     SPACE eurjchem-119 389 138 when when SCONJ eurjchem-119 389 139     SPACE eurjchem-119 389 140 available available ADJ eurjchem-119 389 141 . . PUNCT eurjchem-119 389 142     SPACE eurjchem-119 389 143 at at ADP eurjchem-119 389 144     SPACE eurjchem-119 389 145 the the DET eurjchem-119 389 146     SPACE eurjchem-119 389 147 first first ADJ eurjchem-119 389 148     SPACE eurjchem-119 389 149 glance glance NOUN eurjchem-119 389 150 , , PUNCT eurjchem-119 389 151     SPACE eurjchem-119 389 152 the the DET eurjchem-119 389 153     SPACE eurjchem-119 389 154 combination combination NOUN eurjchem-119 389 155     SPACE eurjchem-119 389 156 rtd‐udft rtd‐udft NOUN eurjchem-119 389 157     SPACE eurjchem-119 389 158 may may AUX eurjchem-119 389 159     SPACE eurjchem-119 389 160 appear appear VERB eurjchem-119 389 161     SPACE eurjchem-119 389 162 contradictory contradictory ADJ eurjchem-119 389 163 . . PUNCT eurjchem-119 389 164     SPACE eurjchem-119 390 1 let let VERB eurjchem-119 390 2     SPACE eurjchem-119 390 3 us we PRON eurjchem-119 390 4     SPACE eurjchem-119 390 5 remind remind VERB eurjchem-119 390 6     SPACE eurjchem-119 390 7 the the DET eurjchem-119 390 8     SPACE eurjchem-119 390 9 reader reader NOUN eurjchem-119 390 10     SPACE eurjchem-119 390 11 that that SCONJ eurjchem-119 390 12     SPACE eurjchem-119 390 13 the the DET eurjchem-119 390 14     SPACE eurjchem-119 390 15 ks ks NOUN eurjchem-119 390 16     SPACE eurjchem-119 390 17 approximation approximation NOUN eurjchem-119 390 18     SPACE eurjchem-119 390 19 to to ADP eurjchem-119 390 20     SPACE eurjchem-119 390 21 the the DET eurjchem-119 390 22     SPACE eurjchem-119 390 23 dft dft NOUN eurjchem-119 390 24     SPACE eurjchem-119 390 25 is be AUX eurjchem-119 390 26     SPACE eurjchem-119 390 27 semiempirical semiempirical ADJ eurjchem-119 390 28     SPACE eurjchem-119 390 29 by by ADP eurjchem-119 390 30     SPACE eurjchem-119 390 31 virtue virtue NOUN eurjchem-119 390 32     SPACE eurjchem-119 390 33 of of ADP eurjchem-119 390 34     SPACE eurjchem-119 390 35 the the DET eurjchem-119 390 36     SPACE eurjchem-119 390 37 exchange‐correlation exchange‐correlation NOUN eurjchem-119 390 38     SPACE eurjchem-119 390 39 potential potential NOUN eurjchem-119 390 40     SPACE eurjchem-119 390 41 used use VERB eurjchem-119 390 42 , , PUNCT eurjchem-119 390 43     SPACE eurjchem-119 390 44 including include VERB eurjchem-119 390 45     SPACE eurjchem-119 390 46 frequency frequency NOUN eurjchem-119 390 47     SPACE eurjchem-119 390 48 ( ( PUNCT eurjchem-119 390 49 in in ADP eurjchem-119 390 50 ) ) PUNCT eurjchem-119 390 51     SPACE eurjchem-119 390 52 dependence dependence NOUN eurjchem-119 390 53     SPACE eurjchem-119 390 54 of of ADP eurjchem-119 390 55     SPACE eurjchem-119 390 56 this this DET eurjchem-119 390 57     SPACE eurjchem-119 390 58 functional functional ADJ eurjchem-119 390 59     SPACE eurjchem-119 390 60 to to PART eurjchem-119 390 61     SPACE eurjchem-119 390 62 describe describe VERB eurjchem-119 390 63     SPACE eurjchem-119 390 64 the the DET eurjchem-119 390 65     SPACE eurjchem-119 390 66 excited excited ADJ eurjchem-119 390 67     SPACE eurjchem-119 390 68 states state NOUN eurjchem-119 390 69 . . PUNCT eurjchem-119 390 70     SPACE eurjchem-119 391 1 the the DET eurjchem-119 391 2     SPACE eurjchem-119 391 3 broken broken ADJ eurjchem-119 391 4     SPACE eurjchem-119 391 5 symmetry symmetry NOUN eurjchem-119 391 6     SPACE eurjchem-119 391 7 ks ks NOUN eurjchem-119 391 8     SPACE eurjchem-119 391 9 formalism formalism NOUN eurjchem-119 391 10     SPACE eurjchem-119 391 11 compensates compensate NOUN eurjchem-119 391 12     SPACE eurjchem-119 391 13 the the DET eurjchem-119 391 14     SPACE eurjchem-119 391 15 deficiency deficiency NOUN eurjchem-119 391 16     SPACE eurjchem-119 391 17 of of ADP eurjchem-119 391 18     SPACE eurjchem-119 391 19 electron electron NOUN eurjchem-119 391 20     SPACE eurjchem-119 391 21 correlation correlation NOUN eurjchem-119 391 22     SPACE eurjchem-119 391 23 description description NOUN eurjchem-119 391 24     SPACE eurjchem-119 391 25 at at ADP eurjchem-119 391 26     SPACE eurjchem-119 391 27 the the DET eurjchem-119 391 28     SPACE eurjchem-119 391 29 expense expense NOUN eurjchem-119 391 30     SPACE eurjchem-119 391 31 of of ADP eurjchem-119 391 32     SPACE eurjchem-119 391 33 spin spin VERB eurjchem-119 391 34     SPACE eurjchem-119 391 35 contamination contamination NOUN eurjchem-119 391 36 . . PUNCT eurjchem-119 391 37     SPACE eurjchem-119 392 1 the the DET eurjchem-119 392 2     SPACE eurjchem-119 392 3 symmetry symmetry NOUN eurjchem-119 392 4     SPACE eurjchem-119 392 5 dilemma dilemma NOUN eurjchem-119 392 6     SPACE eurjchem-119 392 7 ( ( PUNCT eurjchem-119 392 8 broken break VERB eurjchem-119 392 9     SPACE eurjchem-119 392 10 symmetry symmetry NOUN eurjchem-119 392 11     SPACE eurjchem-119 392 12 or or CCONJ eurjchem-119 392 13     SPACE eurjchem-119 392 14 restricted restrict VERB eurjchem-119 392 15 ) ) PUNCT eurjchem-119 392 16     SPACE eurjchem-119 392 17 presents present VERB eurjchem-119 392 18     SPACE eurjchem-119 392 19 the the DET eurjchem-119 392 20     SPACE eurjchem-119 392 21 choice choice NOUN eurjchem-119 392 22     SPACE eurjchem-119 392 23 of of ADP eurjchem-119 392 24     SPACE eurjchem-119 392 25 a a DET eurjchem-119 392 26     SPACE eurjchem-119 392 27 lesser less ADJ eurjchem-119 392 28     SPACE eurjchem-119 392 29 evil evil NOUN eurjchem-119 392 30 , , PUNCT eurjchem-119 392 31     SPACE eurjchem-119 392 32 and and CCONJ eurjchem-119 392 33     SPACE eurjchem-119 392 34 this this DET eurjchem-119 392 35     SPACE eurjchem-119 392 36 choice choice NOUN eurjchem-119 392 37     SPACE eurjchem-119 392 38 need need NOUN eurjchem-119 392 39     SPACE eurjchem-119 392 40 not not PART eurjchem-119 392 41     SPACE eurjchem-119 392 42 be be AUX eurjchem-119 392 43     SPACE eurjchem-119 392 44 the the DET eurjchem-119 392 45     SPACE eurjchem-119 392 46 same same ADJ eurjchem-119 392 47     SPACE eurjchem-119 392 48 for for ADP eurjchem-119 392 49     SPACE eurjchem-119 392 50 the the DET eurjchem-119 392 51     SPACE eurjchem-119 392 52 ground ground NOUN eurjchem-119 392 53     SPACE eurjchem-119 392 54 and and CCONJ eurjchem-119 392 55     SPACE eurjchem-119 392 56 excited excited ADJ eurjchem-119 392 57     SPACE eurjchem-119 392 58 states state NOUN eurjchem-119 392 59 . . PUNCT eurjchem-119 392 60     SPACE eurjchem-119 392 61 while while SCONJ eurjchem-119 392 62     SPACE eurjchem-119 392 63 spin spin VERB eurjchem-119 392 64     SPACE eurjchem-119 392 65 contamination contamination NOUN eurjchem-119 392 66     SPACE eurjchem-119 392 67 is be AUX eurjchem-119 392 68     SPACE eurjchem-119 392 69 moderate moderate ADJ eurjchem-119 392 70     SPACE eurjchem-119 392 71 and and CCONJ eurjchem-119 392 72     SPACE eurjchem-119 392 73 tolerable tolerable NOUN eurjchem-119 392 74     SPACE eurjchem-119 392 75 for for ADP eurjchem-119 392 76     SPACE eurjchem-119 392 77 the the DET eurjchem-119 392 78     SPACE eurjchem-119 392 79 ground ground NOUN eurjchem-119 392 80     SPACE eurjchem-119 392 81 state state NOUN eurjchem-119 392 82 , , PUNCT eurjchem-119 392 83     SPACE eurjchem-119 392 84 we we PRON eurjchem-119 392 85     SPACE eurjchem-119 392 86 found find VERB eurjchem-119 392 87     SPACE eurjchem-119 392 88 it it PRON eurjchem-119 392 89     SPACE eurjchem-119 392 90 to to PART eurjchem-119 392 91     SPACE eurjchem-119 392 92 be be AUX eurjchem-119 392 93     SPACE eurjchem-119 392 94 prohibitive prohibitive ADJ eurjchem-119 392 95     SPACE eurjchem-119 392 96 for for ADP eurjchem-119 392 97     SPACE eurjchem-119 392 98 the the DET eurjchem-119 392 99     SPACE eurjchem-119 392 100 excited excited ADJ eurjchem-119 392 101     SPACE eurjchem-119 392 102 state state NOUN eurjchem-119 392 103     SPACE eurjchem-119 392 104 perhaps perhaps ADV eurjchem-119 392 105     SPACE eurjchem-119 392 106 due due ADJ eurjchem-119 392 107     SPACE eurjchem-119 392 108 to to ADP eurjchem-119 392 109     SPACE eurjchem-119 392 110 the the DET eurjchem-119 392 111     SPACE eurjchem-119 392 112 close close ADJ eurjchem-119 392 113     SPACE eurjchem-119 392 114 proximity proximity NOUN eurjchem-119 392 115     SPACE eurjchem-119 392 116 of of ADP eurjchem-119 392 117     SPACE eurjchem-119 392 118 the the DET eurjchem-119 392 119     SPACE eurjchem-119 392 120 triplets triplet NOUN eurjchem-119 392 121     SPACE eurjchem-119 392 122 and and CCONJ eurjchem-119 392 123     SPACE eurjchem-119 392 124 uncontrolled uncontrolled ADJ eurjchem-119 392 125     SPACE eurjchem-119 392 126 spin spin NOUN eurjchem-119 392 127     SPACE eurjchem-119 392 128 contamination contamination NOUN eurjchem-119 392 129 . . PUNCT eurjchem-119 392 130     SPACE eurjchem-119 393 1 another another DET eurjchem-119 393 2     SPACE eurjchem-119 393 3 theoretical theoretical ADJ eurjchem-119 393 4     SPACE eurjchem-119 393 5 development development NOUN eurjchem-119 393 6 , , PUNCT eurjchem-119 393 7     SPACE eurjchem-119 393 8 necessary necessary ADJ eurjchem-119 393 9     SPACE eurjchem-119 393 10 to to PART eurjchem-119 393 11     SPACE eurjchem-119 393 12 describe describe VERB eurjchem-119 393 13     SPACE eurjchem-119 393 14 the the DET eurjchem-119 393 15     SPACE eurjchem-119 393 16 region region NOUN eurjchem-119 393 17     SPACE eurjchem-119 393 18 of of ADP eurjchem-119 393 19     SPACE eurjchem-119 393 20 cix cix NOUN eurjchem-119 393 21     SPACE eurjchem-119 393 22 is be AUX eurjchem-119 393 23     SPACE eurjchem-119 393 24 related relate VERB eurjchem-119 393 25     SPACE eurjchem-119 393 26 to to ADP eurjchem-119 393 27     SPACE eurjchem-119 393 28 the the DET eurjchem-119 393 29     SPACE eurjchem-119 393 30 double double ADJ eurjchem-119 393 31     SPACE eurjchem-119 393 32 excited excited ADJ eurjchem-119 393 33     SPACE eurjchem-119 393 34 states state NOUN eurjchem-119 393 35 , , PUNCT eurjchem-119 393 36     SPACE eurjchem-119 393 37 missing miss VERB eurjchem-119 393 38     SPACE eurjchem-119 393 39 in in ADP eurjchem-119 393 40     SPACE eurjchem-119 393 41 the the DET eurjchem-119 393 42     SPACE eurjchem-119 393 43 adiabatic adiabatic ADJ eurjchem-119 393 44     SPACE eurjchem-119 393 45 linear linear ADJ eurjchem-119 393 46     SPACE eurjchem-119 393 47 response response NOUN eurjchem-119 393 48     SPACE eurjchem-119 393 49 td‐dft td‐dft NOUN eurjchem-119 393 50     SPACE eurjchem-119 393 51 approximation approximation NOUN eurjchem-119 393 52     SPACE eurjchem-119 394 1 [ [ X eurjchem-119 394 2 47 47 NUM eurjchem-119 394 3 ] ] PUNCT eurjchem-119 394 4 . . PUNCT eurjchem-119 394 5     SPACE eurjchem-119 394 6 mixing mix VERB eurjchem-119 394 7     SPACE eurjchem-119 394 8 of of ADP eurjchem-119 394 9     SPACE eurjchem-119 394 10 the the DET eurjchem-119 394 11     SPACE eurjchem-119 394 12 double double ADJ eurjchem-119 394 13     SPACE eurjchem-119 394 14 excited excited ADJ eurjchem-119 394 15     SPACE eurjchem-119 394 16 states state NOUN eurjchem-119 394 17     SPACE eurjchem-119 394 18 to to ADP eurjchem-119 394 19     SPACE eurjchem-119 394 20 the the DET eurjchem-119 394 21     SPACE eurjchem-119 394 22 linear linear ADJ eurjchem-119 394 23     SPACE eurjchem-119 394 24 response response NOUN eurjchem-119 394 25     SPACE eurjchem-119 394 26 td‐ td‐ X eurjchem-119 394 27 dft dft PROPN eurjchem-119 394 28     SPACE eurjchem-119 394 29 states state NOUN eurjchem-119 394 30     SPACE eurjchem-119 394 31 through through ADP eurjchem-119 394 32     SPACE eurjchem-119 394 33 the the DET eurjchem-119 394 34     SPACE eurjchem-119 394 35 so‐called so‐calle VERB eurjchem-119 394 36     SPACE eurjchem-119 394 37 “ " PUNCT eurjchem-119 394 38 dressed dressed ADJ eurjchem-119 394 39     SPACE eurjchem-119 394 40 td td NOUN eurjchem-119 394 41 ” " PUNCT eurjchem-119 394 42     SPACE eurjchem-119 394 43 was be AUX eurjchem-119 394 44     SPACE eurjchem-119 394 45 introduced introduce VERB eurjchem-119 394 46     SPACE eurjchem-119 394 47 recently recently ADV eurjchem-119 394 48     SPACE eurjchem-119 394 49 by by ADP eurjchem-119 394 50     SPACE eurjchem-119 394 51 burke burke PROPN eurjchem-119 394 52 , , PUNCT eurjchem-119 394 53     SPACE eurjchem-119 394 54 maitra maitra NOUN eurjchem-119 394 55     SPACE eurjchem-119 394 56 et et NOUN eurjchem-119 394 57     SPACE eurjchem-119 394 58 al al PROPN eurjchem-119 394 59 . . PROPN eurjchem-119 394 60     SPACE eurjchem-119 395 1 [ [ X eurjchem-119 395 2 159 159 NUM eurjchem-119 395 3 ] ] SYM eurjchem-119 395 4     SPACE eurjchem-119 395 5 as as ADP eurjchem-119 395 6     SPACE eurjchem-119 395 7 a a DET eurjchem-119 395 8     SPACE eurjchem-119 395 9 result result NOUN eurjchem-119 395 10     SPACE eurjchem-119 395 11 of of ADP eurjchem-119 395 12     SPACE eurjchem-119 395 13 the the DET eurjchem-119 395 14     SPACE eurjchem-119 395 15 particular particular ADJ eurjchem-119 395 16     SPACE eurjchem-119 395 17 frequency frequency NOUN eurjchem-119 395 18     SPACE eurjchem-119 395 19 dependence dependence NOUN eurjchem-119 395 20     SPACE eurjchem-119 395 21 for for ADP eurjchem-119 395 22     SPACE eurjchem-119 395 23 the the DET eurjchem-119 395 24     SPACE eurjchem-119 395 25 exchange‐correlation exchange‐correlation NOUN eurjchem-119 395 26     SPACE eurjchem-119 395 27 potential potential NOUN eurjchem-119 395 28 . . PUNCT eurjchem-119 395 29     SPACE eurjchem-119 395 30 however however ADV eurjchem-119 395 31 , , PUNCT eurjchem-119 395 32     SPACE eurjchem-119 395 33 a a DET eurjchem-119 395 34     SPACE eurjchem-119 395 35 much much ADJ eurjchem-119 395 36     SPACE eurjchem-119 395 37 more more ADJ eurjchem-119 395 38     SPACE eurjchem-119 395 39 conceptually conceptually ADV eurjchem-119 395 40     SPACE eurjchem-119 395 41 simple simple ADJ eurjchem-119 395 42     SPACE eurjchem-119 395 43 solution solution NOUN eurjchem-119 395 44     SPACE eurjchem-119 395 45 exists exist VERB eurjchem-119 395 46     SPACE eurjchem-119 395 47 in in ADP eurjchem-119 395 48     SPACE eurjchem-119 395 49 the the DET eurjchem-119 395 50     SPACE eurjchem-119 395 51 ceo ceo NOUN eurjchem-119 395 52     SPACE eurjchem-119 395 53 formalism formalism NOUN eurjchem-119 395 54     SPACE eurjchem-119 395 55 [ [ X eurjchem-119 395 56 73‐75 73‐75 X eurjchem-119 395 57 ] ] X eurjchem-119 395 58 , , PUNCT eurjchem-119 395 59     SPACE eurjchem-119 395 60 where where SCONJ eurjchem-119 395 61     SPACE eurjchem-119 395 62 doubly doubly ADV eurjchem-119 395 63     SPACE eurjchem-119 395 64 excited excited ADJ eurjchem-119 395 65     SPACE eurjchem-119 395 66 states state NOUN eurjchem-119 395 67     SPACE eurjchem-119 395 68 appear appear VERB eurjchem-119 395 69     SPACE eurjchem-119 395 70 in in ADP eurjchem-119 395 71     SPACE eurjchem-119 395 72 the the DET eurjchem-119 395 73     SPACE eurjchem-119 395 74 second second ADJ eurjchem-119 395 75     SPACE eurjchem-119 395 76 order order NOUN eurjchem-119 395 77     SPACE eurjchem-119 395 78 as as ADP eurjchem-119 395 79     SPACE eurjchem-119 395 80 simple simple ADJ eurjchem-119 395 81     SPACE eurjchem-119 395 82 products product NOUN eurjchem-119 395 83     SPACE eurjchem-119 395 84 of of ADP eurjchem-119 395 85     SPACE eurjchem-119 395 86 the the DET eurjchem-119 395 87     SPACE eurjchem-119 395 88 excitations excitation NOUN eurjchem-119 395 89     SPACE eurjchem-119 395 90 obtained obtain VERB eurjchem-119 395 91     SPACE eurjchem-119 395 92 at at ADP eurjchem-119 395 93     SPACE eurjchem-119 395 94 the the DET eurjchem-119 395 95     SPACE eurjchem-119 395 96 linear linear ADJ eurjchem-119 395 97     SPACE eurjchem-119 395 98 response response NOUN eurjchem-119 395 99     SPACE eurjchem-119 395 100 level level NOUN eurjchem-119 395 101 . . PUNCT eurjchem-119 395 102     SPACE eurjchem-119 396 1 this this DET eurjchem-119 396 2     SPACE eurjchem-119 396 3 fact fact NOUN eurjchem-119 396 4     SPACE eurjchem-119 396 5 was be AUX eurjchem-119 396 6     SPACE eurjchem-119 396 7 used use VERB eurjchem-119 396 8     SPACE eurjchem-119 396 9 to to PART eurjchem-119 396 10     SPACE eurjchem-119 396 11 propose propose VERB eurjchem-119 396 12     SPACE eurjchem-119 396 13 atda atda NOUN eurjchem-119 396 14 , , PUNCT eurjchem-119 396 15     SPACE eurjchem-119 396 16 which which PRON eurjchem-119 396 17     SPACE eurjchem-119 396 18 we we PRON eurjchem-119 396 19     SPACE eurjchem-119 396 20 discussed discuss VERB eurjchem-119 396 21     SPACE eurjchem-119 396 22 in in ADP eurjchem-119 396 23     SPACE eurjchem-119 396 24 details detail NOUN eurjchem-119 396 25     SPACE eurjchem-119 396 26 in in ADP eurjchem-119 396 27     SPACE eurjchem-119 396 28 section section NOUN eurjchem-119 396 29     SPACE eurjchem-119 396 30 2 2 NUM eurjchem-119 396 31 . . PUNCT eurjchem-119 396 32     SPACE eurjchem-119 396 33 state‐to‐state state‐to‐state PROPN eurjchem-119 396 34     SPACE eurjchem-119 396 35 transition transition NOUN eurjchem-119 396 36     SPACE eurjchem-119 396 37 dipoles dipole NOUN eurjchem-119 396 38     SPACE eurjchem-119 396 39 for for ADP eurjchem-119 396 40     SPACE eurjchem-119 396 41 butadiene butadiene NOUN eurjchem-119 396 42     SPACE eurjchem-119 396 43 and and CCONJ eurjchem-119 396 44     SPACE eurjchem-119 396 45 permanent permanent ADJ eurjchem-119 396 46     SPACE eurjchem-119 396 47 dipoles dipole NOUN eurjchem-119 396 48     SPACE eurjchem-119 396 49 for for ADP eurjchem-119 396 50     SPACE eurjchem-119 396 51 para‐nitroaniline para‐nitroaniline NOUN eurjchem-119 396 52     SPACE eurjchem-119 396 53 obtained obtain VERB eurjchem-119 396 54     SPACE eurjchem-119 396 55 in in ADP eurjchem-119 396 56     SPACE eurjchem-119 396 57 atda atda NOUN eurjchem-119 396 58     SPACE eurjchem-119 396 59 were be AUX eurjchem-119 396 60     SPACE eurjchem-119 396 61 compared compare VERB eurjchem-119 396 62     SPACE eurjchem-119 396 63 with with ADP eurjchem-119 396 64     SPACE eurjchem-119 396 65 their their PRON eurjchem-119 396 66     SPACE eurjchem-119 396 67 values value NOUN eurjchem-119 396 68     SPACE eurjchem-119 396 69 calculated calculate VERB eurjchem-119 396 70     SPACE eurjchem-119 396 71 with with ADP eurjchem-119 396 72     SPACE eurjchem-119 396 73 more more ADJ eurjchem-119 396 74     SPACE eurjchem-119 396 75 sophisticated sophisticated ADJ eurjchem-119 396 76     SPACE eurjchem-119 396 77 multireference multireference NOUN eurjchem-119 396 78     SPACE eurjchem-119 396 79 methods method NOUN eurjchem-119 396 80 . . PUNCT eurjchem-119 396 81     SPACE eurjchem-119 397 1 we we PRON eurjchem-119 397 2     SPACE eurjchem-119 397 3 also also ADV eurjchem-119 397 4     SPACE eurjchem-119 397 5 demonstrated demonstrate VERB eurjchem-119 397 6     SPACE eurjchem-119 397 7 good good ADJ eurjchem-119 397 8     SPACE eurjchem-119 397 9 accuracy accuracy NOUN eurjchem-119 397 10     SPACE eurjchem-119 397 11 of of ADP eurjchem-119 397 12     SPACE eurjchem-119 397 13 the the DET eurjchem-119 397 14     SPACE eurjchem-119 397 15 atda atda NOUN eurjchem-119 397 16 , , PUNCT eurjchem-119 397 17     SPACE eurjchem-119 397 18 comparing compare VERB eurjchem-119 397 19     SPACE eurjchem-119 397 20 one‐ one‐ NOUN eurjchem-119 397 21     SPACE eurjchem-119 397 22 and and CCONJ eurjchem-119 397 23     SPACE eurjchem-119 397 24 two‐photon two‐photon NOUN eurjchem-119 397 25     SPACE eurjchem-119 397 26 absorption absorption NOUN eurjchem-119 397 27     SPACE eurjchem-119 397 28 spectra spectra NOUN eurjchem-119 397 29     SPACE eurjchem-119 397 30 for for ADP eurjchem-119 397 31     SPACE eurjchem-119 397 32 several several ADJ eurjchem-119 397 33     SPACE eurjchem-119 397 34 chromophores chromophore NOUN eurjchem-119 397 35     SPACE eurjchem-119 397 36 with with ADP eurjchem-119 397 37     SPACE eurjchem-119 397 38 experimental experimental ADJ eurjchem-119 397 39     SPACE eurjchem-119 397 40 data datum NOUN eurjchem-119 397 41 . . PUNCT eurjchem-119 397 42     SPACE eurjchem-119 398 1 below below ADP eurjchem-119 398 2     SPACE eurjchem-119 398 3 we we PRON eurjchem-119 398 4     SPACE eurjchem-119 398 5 will will AUX eurjchem-119 398 6     SPACE eurjchem-119 398 7 review review VERB eurjchem-119 398 8     SPACE eurjchem-119 398 9 the the DET eurjchem-119 398 10     SPACE eurjchem-119 398 11 studies study NOUN eurjchem-119 398 12       SPACE eurjchem-119 399 1 [ [ X eurjchem-119 399 2 30 30 NUM eurjchem-119 399 3 ] ] SYM eurjchem-119 399 4     SPACE eurjchem-119 399 5 and and CCONJ eurjchem-119 399 6           SPACE eurjchem-119 399 7 masunov masunov NOUN eurjchem-119 399 8     SPACE eurjchem-119 399 9 and and CCONJ eurjchem-119 399 10     SPACE eurjchem-119 399 11 mikhailov mikhailov PROPN eurjchem-119 399 12     SPACE eurjchem-119 399 13 / / SYM eurjchem-119 399 14     SPACE eurjchem-119 399 15 european european ADJ eurjchem-119 399 16     SPACE eurjchem-119 399 17 journal journal NOUN eurjchem-119 399 18     SPACE eurjchem-119 399 19 of of ADP eurjchem-119 399 20     SPACE eurjchem-119 399 21 chemistry chemistry NOUN eurjchem-119 399 22     SPACE eurjchem-119 399 23 1 1 NUM eurjchem-119 399 24     SPACE eurjchem-119 399 25 ( ( PUNCT eurjchem-119 399 26 2 2 NUM eurjchem-119 399 27 ) ) PUNCT eurjchem-119 399 28     SPACE eurjchem-119 399 29 ( ( PUNCT eurjchem-119 399 30 2010 2010 NUM eurjchem-119 399 31 ) ) PUNCT eurjchem-119 399 32     SPACE eurjchem-119 399 33 142­161 142­161 NUM eurjchem-119 399 34     SPACE eurjchem-119 399 35 153 153 NUM eurjchem-119 399 36                 SPACE eurjchem-119 399 37 1a 1a NUM eurjchem-119 399 38         SPACE eurjchem-119 399 39 1d 1d NUM eurjchem-119 399 40                 SPACE eurjchem-119 399 41 s1 s1 NOUN eurjchem-119 399 42     SPACE eurjchem-119 399 43 particle particle NOUN eurjchem-119 399 44         SPACE eurjchem-119 399 45 s1 s1 NOUN eurjchem-119 399 46     SPACE eurjchem-119 399 47 hole hole NOUN eurjchem-119 399 48         SPACE eurjchem-119 399 49 s4 s4 PROPN eurjchem-119 399 50     SPACE eurjchem-119 399 51 particle particle NOUN eurjchem-119 399 52         SPACE eurjchem-119 399 53 s4 s4 PROPN eurjchem-119 399 54     SPACE eurjchem-119 399 55 hole hole NOUN eurjchem-119 399 56         SPACE eurjchem-119 399 57 s1 s1 NOUN eurjchem-119 399 58     SPACE eurjchem-119 399 59 particle particle NOUN eurjchem-119 399 60         SPACE eurjchem-119 399 61 s1 s1 NOUN eurjchem-119 399 62     SPACE eurjchem-119 399 63 hole hole NOUN eurjchem-119 399 64         SPACE eurjchem-119 399 65 s3 s3 PROPN eurjchem-119 399 66     SPACE eurjchem-119 399 67 particle particle NOUN eurjchem-119 399 68         SPACE eurjchem-119 399 69 s3 s3 PROPN eurjchem-119 399 70     SPACE eurjchem-119 399 71 hole hole NOUN eurjchem-119 399 72     SPACE eurjchem-119 399 73 figure figure NOUN eurjchem-119 399 74     SPACE eurjchem-119 399 75 4 4 NUM eurjchem-119 399 76 . . PUNCT eurjchem-119 399 77     SPACE eurjchem-119 399 78 structural structural ADJ eurjchem-119 399 79     SPACE eurjchem-119 399 80 formulas formula NOUN eurjchem-119 399 81     SPACE eurjchem-119 399 82 ( ( PUNCT eurjchem-119 399 83 top top ADJ eurjchem-119 399 84     SPACE eurjchem-119 399 85 row row NOUN eurjchem-119 399 86 ) ) PUNCT eurjchem-119 399 87 , , PUNCT eurjchem-119 399 88     SPACE eurjchem-119 399 89 1pa 1pa NOUN eurjchem-119 399 90     SPACE eurjchem-119 399 91 profiles profile NOUN eurjchem-119 399 92     SPACE eurjchem-119 399 93 ( ( PUNCT eurjchem-119 399 94 row row NOUN eurjchem-119 399 95     SPACE eurjchem-119 399 96 2 2 NUM eurjchem-119 399 97 ) ) PUNCT eurjchem-119 399 98 , , PUNCT eurjchem-119 399 99     SPACE eurjchem-119 399 100 2pa 2pa ADJ eurjchem-119 399 101     SPACE eurjchem-119 399 102 profiles profile NOUN eurjchem-119 399 103     SPACE eurjchem-119 399 104 ( ( PUNCT eurjchem-119 399 105 row row NOUN eurjchem-119 399 106     SPACE eurjchem-119 399 107 3 3 NUM eurjchem-119 399 108 ) ) PUNCT eurjchem-119 399 109 , , PUNCT eurjchem-119 399 110     SPACE eurjchem-119 399 111 and and CCONJ eurjchem-119 399 112     SPACE eurjchem-119 399 113 isosurfaces isosurface NOUN eurjchem-119 399 114     SPACE eurjchem-119 399 115 for for ADP eurjchem-119 399 116     SPACE eurjchem-119 399 117 natural natural ADJ eurjchem-119 399 118     SPACE eurjchem-119 399 119 transition transition NOUN eurjchem-119 399 120     SPACE eurjchem-119 399 121 orbitals orbital NOUN eurjchem-119 399 122     SPACE eurjchem-119 399 123 ( ( PUNCT eurjchem-119 399 124 bottom bottom ADJ eurjchem-119 399 125     SPACE eurjchem-119 399 126 row row NOUN eurjchem-119 399 127 ) ) PUNCT eurjchem-119 399 128     SPACE eurjchem-119 399 129 for for ADP eurjchem-119 399 130     SPACE eurjchem-119 399 131 studied study VERB eurjchem-119 399 132     SPACE eurjchem-119 399 133 conjugated conjugated ADJ eurjchem-119 399 134     SPACE eurjchem-119 399 135 chromophores chromophore NOUN eurjchem-119 399 136 . . PUNCT eurjchem-119 399 137     SPACE eurjchem-119 399 138 diamonds diamond NOUN eurjchem-119 399 139     SPACE eurjchem-119 399 140 mark mark VERB eurjchem-119 399 141     SPACE eurjchem-119 399 142 the the DET eurjchem-119 399 143     SPACE eurjchem-119 399 144 experimental experimental ADJ eurjchem-119 399 145     SPACE eurjchem-119 399 146 profiles profile NOUN eurjchem-119 399 147     SPACE eurjchem-119 399 148 taken take VERB eurjchem-119 399 149     SPACE eurjchem-119 399 150 from from ADP eurjchem-119 399 151     SPACE eurjchem-119 399 152 [ [ X eurjchem-119 399 153 140 140 NUM eurjchem-119 399 154 ] ] SYM eurjchem-119 399 155     SPACE eurjchem-119 399 156 for for ADP eurjchem-119 399 157     SPACE eurjchem-119 399 158 1a 1a NOUN eurjchem-119 399 159 , , PUNCT eurjchem-119 399 160     SPACE eurjchem-119 399 161 and and CCONJ eurjchem-119 399 162     SPACE eurjchem-119 399 163 from from ADP eurjchem-119 399 164     SPACE eurjchem-119 399 165 [ [ X eurjchem-119 399 166 137 137 NUM eurjchem-119 399 167 ] ] PUNCT eurjchem-119 399 168     SPACE eurjchem-119 399 169 for for ADP eurjchem-119 399 170     SPACE eurjchem-119 399 171 1d 1d NUM eurjchem-119 399 172 , , PUNCT eurjchem-119 399 173     SPACE eurjchem-119 399 174 solid solid ADJ eurjchem-119 399 175     SPACE eurjchem-119 399 176 lines line NOUN eurjchem-119 399 177     SPACE eurjchem-119 399 178 correspond correspond VERB eurjchem-119 399 179     SPACE eurjchem-119 399 180 to to ADP eurjchem-119 399 181     SPACE eurjchem-119 399 182 theoretical theoretical ADJ eurjchem-119 399 183     SPACE eurjchem-119 399 184 predictions prediction NOUN eurjchem-119 399 185     SPACE eurjchem-119 399 186 with with ADP eurjchem-119 399 187     SPACE eurjchem-119 399 188 sos sos NOUN eurjchem-119 399 189     SPACE eurjchem-119 399 190 and and CCONJ eurjchem-119 399 191     SPACE eurjchem-119 399 192 ceo ceo NOUN eurjchem-119 399 193     SPACE eurjchem-119 399 194 formalisms formalism NOUN eurjchem-119 399 195 . . PUNCT eurjchem-119 399 196         SPACE eurjchem-119 400 1 table table NOUN eurjchem-119 400 2     SPACE eurjchem-119 400 3 3 3 NUM eurjchem-119 400 4 . . PUNCT eurjchem-119 400 5     SPACE eurjchem-119 400 6 excitation excitation NOUN eurjchem-119 400 7     SPACE eurjchem-119 400 8 energies energy NOUN eurjchem-119 400 9     SPACE eurjchem-119 400 10 ( ( PUNCT eurjchem-119 400 11 ∆e ∆e PROPN eurjchem-119 400 12 , , PUNCT eurjchem-119 400 13     SPACE eurjchem-119 400 14 ev ev VERB eurjchem-119 400 15 ) ) PUNCT eurjchem-119 400 16 , , PUNCT eurjchem-119 400 17     SPACE eurjchem-119 400 18 wavelength wavelength NOUN eurjchem-119 400 19     SPACE eurjchem-119 400 20 ( ( PUNCT eurjchem-119 400 21   X eurjchem-119 400 22 , , PUNCT eurjchem-119 400 23     SPACE eurjchem-119 400 24 nm nm NOUN eurjchem-119 400 25 ) ) PUNCT eurjchem-119 400 26 , , PUNCT eurjchem-119 400 27     SPACE eurjchem-119 400 28 and and CCONJ eurjchem-119 400 29     SPACE eurjchem-119 400 30 2pa 2pa ADJ eurjchem-119 400 31     SPACE eurjchem-119 400 32 cross‐sections cross‐section NOUN eurjchem-119 400 33       SPACE eurjchem-119 400 34 ( ( PUNCT eurjchem-119 400 35   PROPN eurjchem-119 400 36 , , PUNCT eurjchem-119 400 37     SPACE eurjchem-119 400 38 gm gm PROPN eurjchem-119 400 39 ) ) PUNCT eurjchem-119 400 40     SPACE eurjchem-119 400 41 for for ADP eurjchem-119 400 42     SPACE eurjchem-119 400 43 the the PRON eurjchem-119 400 44     SPACE eurjchem-119 400 45 electronically electronically ADV eurjchem-119 400 46     SPACE eurjchem-119 400 47 excited excited ADJ eurjchem-119 400 48     SPACE eurjchem-119 400 49 states state NOUN eurjchem-119 400 50     SPACE eurjchem-119 400 51 in in ADP eurjchem-119 400 52     SPACE eurjchem-119 400 53 the the DET eurjchem-119 400 54     SPACE eurjchem-119 400 55 molecules molecule NOUN eurjchem-119 400 56     SPACE eurjchem-119 400 57 studied study VERB eurjchem-119 400 58 . . PUNCT eurjchem-119 400 59     SPACE eurjchem-119 400 60 experimental experimental ADJ eurjchem-119 400 61     SPACE eurjchem-119 400 62 data datum NOUN eurjchem-119 400 63     SPACE eurjchem-119 400 64 are be AUX eurjchem-119 400 65     SPACE eurjchem-119 400 66 taken take VERB eurjchem-119 400 67     SPACE eurjchem-119 400 68 from from ADP eurjchem-119 400 69     SPACE eurjchem-119 400 70 ( ( PUNCT eurjchem-119 400 71 a a NOUN eurjchem-119 400 72 ) ) PUNCT eurjchem-119 400 73     SPACE eurjchem-119 401 1 [ [ X eurjchem-119 401 2 140 140 NUM eurjchem-119 401 3 ] ] X eurjchem-119 401 4 , , PUNCT eurjchem-119 401 5     SPACE eurjchem-119 401 6 ( ( PUNCT eurjchem-119 401 7 b b NOUN eurjchem-119 401 8 ) ) PUNCT eurjchem-119 401 9     SPACE eurjchem-119 402 1 [ [ X eurjchem-119 402 2 137 137 NUM eurjchem-119 402 3 ] ] PUNCT eurjchem-119 402 4 , , PUNCT eurjchem-119 402 5     SPACE eurjchem-119 402 6 ( ( PUNCT eurjchem-119 402 7 c c NOUN eurjchem-119 402 8 ) ) PUNCT eurjchem-119 402 9     SPACE eurjchem-119 403 1 [ [ X eurjchem-119 403 2 152 152 NUM eurjchem-119 403 3 ] ] PUNCT eurjchem-119 403 4 . . PUNCT eurjchem-119 403 5       SPACE eurjchem-119 403 6 compound compound NOUN eurjchem-119 403 7     SPACE eurjchem-119 403 8 state state NOUN eurjchem-119 403 9     SPACE eurjchem-119 403 10 ∆ecalc ∆ecalc NOUN eurjchem-119 403 11     SPACE eurjchem-119 403 12 ∆eexp ∆eexp NOUN eurjchem-119 403 13     SPACE eurjchem-119 403 14 λexp λexp PROPN eurjchem-119 403 15         SPACE eurjchem-119 403 16 compound compound NOUN eurjchem-119 403 17     SPACE eurjchem-119 403 18 state state NOUN eurjchem-119 403 19     SPACE eurjchem-119 403 20 ∆ecalc ∆ecalc NOUN eurjchem-119 403 21     SPACE eurjchem-119 403 22 ∆eexp ∆eexp NOUN eurjchem-119 403 23     SPACE eurjchem-119 403 24 λexp λexp ADJ eurjchem-119 403 25     SPACE eurjchem-119 403 26 calc calc PROPN eurjchem-119 403 27     SPACE eurjchem-119 403 28 exp exp NOUN eurjchem-119 403 29         SPACE eurjchem-119 403 30 calc calc PROPN eurjchem-119 403 31     SPACE eurjchem-119 403 32 exp exp NOUN eurjchem-119 403 33         SPACE eurjchem-119 403 34 1a(a 1a(a NUM eurjchem-119 403 35 ) ) PUNCT eurjchem-119 403 36     SPACE eurjchem-119 403 37 s1 s1 NOUN eurjchem-119 403 38     SPACE eurjchem-119 403 39 3.59 3.59 NUM eurjchem-119 403 40     SPACE eurjchem-119 403 41 3.41 3.41 NUM eurjchem-119 403 42     SPACE eurjchem-119 403 43 364 364 NUM eurjchem-119 403 44     SPACE eurjchem-119 403 45 1b(b 1b(b NUM eurjchem-119 403 46 ) ) PUNCT eurjchem-119 403 47     SPACE eurjchem-119 403 48 s1 s1 NOUN eurjchem-119 403 49     SPACE eurjchem-119 403 50 3.06 3.06 NUM eurjchem-119 403 51     SPACE eurjchem-119 403 52 3.08 3.08 NUM eurjchem-119 403 53     SPACE eurjchem-119 403 54 403 403 NUM eurjchem-119 403 55 ‐ ‐ NOUN eurjchem-119 403 56     SPACE eurjchem-119 403 57 ‐ ‐ NOUN eurjchem-119 403 58     SPACE eurjchem-119 403 59 ‐ ‐ NOUN eurjchem-119 403 60     SPACE eurjchem-119 403 61 ‐ ‐ ADV eurjchem-119 403 62 s2,4 s2,4 PROPN eurjchem-119 403 63     SPACE eurjchem-119 403 64 4.28 4.28 NUM eurjchem-119 403 65     SPACE eurjchem-119 403 66 4.27 4.27 NUM eurjchem-119 403 67     SPACE eurjchem-119 403 68 290 290 NUM eurjchem-119 403 69 s2 s2 NOUN eurjchem-119 403 70     SPACE eurjchem-119 403 71 3.46 3.46 NUM eurjchem-119 403 72     SPACE eurjchem-119 403 73 ‐ ‐ NOUN eurjchem-119 403 74     SPACE eurjchem-119 403 75 ‐ ‐ ADV eurjchem-119 403 76 324 324 NUM eurjchem-119 403 77     SPACE eurjchem-119 403 78 437 437 NUM eurjchem-119 403 79     SPACE eurjchem-119 403 80 711 711 NUM eurjchem-119 403 81     SPACE eurjchem-119 403 82 ‐ ‐ NOUN eurjchem-119 403 83     SPACE eurjchem-119 403 84 1d(c 1d(c NUM eurjchem-119 403 85 ) ) PUNCT eurjchem-119 403 86     SPACE eurjchem-119 403 87 s1 s1 NOUN eurjchem-119 403 88     SPACE eurjchem-119 403 89 3.08 3.08 NUM eurjchem-119 403 90     SPACE eurjchem-119 403 91 3.21 3.21 NUM eurjchem-119 403 92     SPACE eurjchem-119 403 93 387 387 NUM eurjchem-119 403 94 s4 s4 PROPN eurjchem-119 403 95     SPACE eurjchem-119 403 96 3.99 3.99 NUM eurjchem-119 403 97     SPACE eurjchem-119 403 98 4 4 NUM eurjchem-119 403 99     SPACE eurjchem-119 403 100 310 310 NUM eurjchem-119 403 101 65 65 NUM eurjchem-119 403 102     SPACE eurjchem-119 403 103 73 73 NUM eurjchem-119 403 104     SPACE eurjchem-119 403 105 ‐ ‐ NOUN eurjchem-119 403 106     SPACE eurjchem-119 403 107 ‐ ‐ NOUN eurjchem-119 403 108 s3 s3 PROPN eurjchem-119 403 109     SPACE eurjchem-119 403 110 4.10 4.10 NUM eurjchem-119 403 111     SPACE eurjchem-119 403 112 ‐ ‐ NOUN eurjchem-119 403 113     SPACE eurjchem-119 403 114 ‐ ‐ NOUN eurjchem-119 403 115 s11 s11 NOUN eurjchem-119 403 116     SPACE eurjchem-119 403 117 4.45 4.45 NUM eurjchem-119 403 118     SPACE eurjchem-119 403 119 ‐ ‐ NOUN eurjchem-119 403 120     SPACE eurjchem-119 403 121 ‐ ‐ VERB eurjchem-119 403 122 151 151 NUM eurjchem-119 403 123     SPACE eurjchem-119 403 124 ‐ ‐ NOUN eurjchem-119 403 125     SPACE eurjchem-119 403 126 486 486 NUM eurjchem-119 403 127     SPACE eurjchem-119 403 128 ‐ ‐ NOUN eurjchem-119 403 129 s4 s4 PROPN eurjchem-119 403 130     SPACE eurjchem-119 403 131 4.12 4.12 NUM eurjchem-119 403 132     SPACE eurjchem-119 403 133 ‐ ‐ NOUN eurjchem-119 403 134     SPACE eurjchem-119 403 135 ‐ ‐ NOUN eurjchem-119 403 136     SPACE eurjchem-119 403 137 1c(b 1c(b NUM eurjchem-119 403 138 ) ) PUNCT eurjchem-119 403 139     SPACE eurjchem-119 403 140 s1 s1 NOUN eurjchem-119 403 141     SPACE eurjchem-119 403 142 3.38 3.38 NUM eurjchem-119 403 143     SPACE eurjchem-119 403 144 3.1 3.1 NUM eurjchem-119 403 145     SPACE eurjchem-119 403 146 400 400 NUM eurjchem-119 403 147 151 151 NUM eurjchem-119 403 148     SPACE eurjchem-119 403 149 ‐ ‐ NOUN eurjchem-119 403 150     SPACE eurjchem-119 403 151 ‐ ‐ NOUN eurjchem-119 403 152     SPACE eurjchem-119 403 153 ‐ ‐ NOUN eurjchem-119 403 154     SPACE eurjchem-119 403 155 1e(c 1e(c NUM eurjchem-119 403 156 ) ) PUNCT eurjchem-119 403 157     SPACE eurjchem-119 403 158 s1 s1 NOUN eurjchem-119 403 159     SPACE eurjchem-119 403 160 2.83 2.83 NUM eurjchem-119 403 161     SPACE eurjchem-119 403 162 3.24 3.24 NUM eurjchem-119 403 163     SPACE eurjchem-119 403 164 383 383 NUM eurjchem-119 403 165 s3 s3 PROPN eurjchem-119 403 166     SPACE eurjchem-119 403 167 3.88 3.88 NUM eurjchem-119 403 168     SPACE eurjchem-119 403 169 4 4 NUM eurjchem-119 403 170     SPACE eurjchem-119 403 171 310 310 NUM eurjchem-119 403 172 154 154 NUM eurjchem-119 403 173     SPACE eurjchem-119 403 174 162 162 NUM eurjchem-119 403 175     SPACE eurjchem-119 403 176 126 126 NUM eurjchem-119 403 177     SPACE eurjchem-119 403 178 89 89 NUM eurjchem-119 403 179 s2 s2 NOUN eurjchem-119 403 180     SPACE eurjchem-119 403 181 3.56 3.56 NUM eurjchem-119 403 182     SPACE eurjchem-119 403 183 4.03 4.03 NUM eurjchem-119 403 184     SPACE eurjchem-119 403 185 306 306 NUM eurjchem-119 403 186 s5,6 s5,6 PROPN eurjchem-119 403 187     SPACE eurjchem-119 403 188 4.01 4.01 NUM eurjchem-119 403 189     SPACE eurjchem-119 403 190 ‐ ‐ NOUN eurjchem-119 403 191     SPACE eurjchem-119 403 192 ‐ ‐ ADV eurjchem-119 403 193 133 133 NUM eurjchem-119 403 194     SPACE eurjchem-119 403 195 ‐ ‐ NOUN eurjchem-119 403 196     SPACE eurjchem-119 403 197 ‐ ‐ NOUN eurjchem-119 403 198     SPACE eurjchem-119 403 199 ‐ ‐ ADV eurjchem-119 403 200 s6,7,8 s6,7,8 NOUN eurjchem-119 403 201     SPACE eurjchem-119 403 202 4.25 4.25 NUM eurjchem-119 403 203     SPACE eurjchem-119 403 204 ‐ ‐ NOUN eurjchem-119 403 205     SPACE eurjchem-119 403 206 ‐ ‐ ADJ eurjchem-119 403 207 s15 s15 NOUN eurjchem-119 403 208     SPACE eurjchem-119 403 209 4.6 4.6 NUM eurjchem-119 403 210 ‐ ‐ NOUN eurjchem-119 403 211     SPACE eurjchem-119 403 212 ‐ ‐ ADV eurjchem-119 403 213 445 445 NUM eurjchem-119 403 214     SPACE eurjchem-119 403 215 ‐ ‐ NOUN eurjchem-119 403 216     SPACE eurjchem-119 403 217 162 162 NUM eurjchem-119 403 218     SPACE eurjchem-119 403 219 ‐ ‐ VERB eurjchem-119 403 220             SPACE eurjchem-119 403 221 154 154 NUM eurjchem-119 403 222     SPACE eurjchem-119 403 223 masunov masunov NOUN eurjchem-119 403 224     SPACE eurjchem-119 403 225 and and CCONJ eurjchem-119 403 226     SPACE eurjchem-119 403 227 mikhailov mikhailov PROPN eurjchem-119 403 228     SPACE eurjchem-119 403 229 / / SYM eurjchem-119 403 230     SPACE eurjchem-119 403 231 european european ADJ eurjchem-119 403 232     SPACE eurjchem-119 403 233 journal journal NOUN eurjchem-119 403 234     SPACE eurjchem-119 403 235 of of ADP eurjchem-119 403 236     SPACE eurjchem-119 403 237 chemistry chemistry NOUN eurjchem-119 403 238     SPACE eurjchem-119 403 239 1 1 NUM eurjchem-119 403 240     SPACE eurjchem-119 403 241 ( ( PUNCT eurjchem-119 403 242 2 2 NUM eurjchem-119 403 243 ) ) PUNCT eurjchem-119 403 244     SPACE eurjchem-119 403 245 ( ( PUNCT eurjchem-119 403 246 2010 2010 NUM eurjchem-119 403 247 ) ) PUNCT eurjchem-119 403 248     SPACE eurjchem-119 404 1 142­161 142­161 NUM eurjchem-119 404 2         SPACE eurjchem-119 404 3 [ [ X eurjchem-119 404 4 160 160 NUM eurjchem-119 404 5 ] ] PUNCT eurjchem-119 404 6 , , PUNCT eurjchem-119 404 7     SPACE eurjchem-119 404 8 where where SCONJ eurjchem-119 404 9     SPACE eurjchem-119 404 10 atda‐udft atda‐udft ADJ eurjchem-119 404 11     SPACE eurjchem-119 404 12 produced produce VERB eurjchem-119 404 13     SPACE eurjchem-119 404 14 the the DET eurjchem-119 404 15     SPACE eurjchem-119 404 16 accurate accurate ADJ eurjchem-119 404 17     SPACE eurjchem-119 404 18 energies energy NOUN eurjchem-119 404 19     SPACE eurjchem-119 404 20 for for ADP eurjchem-119 404 21     SPACE eurjchem-119 404 22 the the DET eurjchem-119 404 23     SPACE eurjchem-119 404 24 homo‐lumo homo‐lumo NOUN eurjchem-119 404 25     SPACE eurjchem-119 404 26 double double ADJ eurjchem-119 404 27     SPACE eurjchem-119 404 28 excited excited ADJ eurjchem-119 404 29     SPACE eurjchem-119 404 30 state state NOUN eurjchem-119 404 31     SPACE eurjchem-119 404 32 in in ADP eurjchem-119 404 33     SPACE eurjchem-119 404 34 the the DET eurjchem-119 404 35     SPACE eurjchem-119 404 36 entire entire ADJ eurjchem-119 404 37     SPACE eurjchem-119 404 38 range range NOUN eurjchem-119 404 39     SPACE eurjchem-119 404 40 of of ADP eurjchem-119 404 41     SPACE eurjchem-119 404 42 the the DET eurjchem-119 404 43     SPACE eurjchem-119 404 44 bond bond NOUN eurjchem-119 404 45     SPACE eurjchem-119 404 46 breaking break VERB eurjchem-119 404 47     SPACE eurjchem-119 404 48 reaction reaction NOUN eurjchem-119 404 49     SPACE eurjchem-119 404 50 coordinate coordinate NOUN eurjchem-119 404 51     SPACE eurjchem-119 404 52 c1 c1 NOUN eurjchem-119 404 53 … … SYM eurjchem-119 404 54 c6 c6 PROPN eurjchem-119 404 55     SPACE eurjchem-119 404 56 for for ADP eurjchem-119 404 57     SPACE eurjchem-119 404 58 some some DET eurjchem-119 404 59     SPACE eurjchem-119 404 60 benchmark benchmark NOUN eurjchem-119 404 61     SPACE eurjchem-119 404 62 molecular molecular ADJ eurjchem-119 404 63     SPACE eurjchem-119 404 64 photoswitches photoswitche NOUN eurjchem-119 404 65 , , PUNCT eurjchem-119 404 66     SPACE eurjchem-119 404 67 provided provide VERB eurjchem-119 404 68     SPACE eurjchem-119 404 69 that that SCONJ eurjchem-119 404 70     SPACE eurjchem-119 404 71 the the DET eurjchem-119 404 72     SPACE eurjchem-119 404 73 molecular molecular ADJ eurjchem-119 404 74     SPACE eurjchem-119 404 75 geometry geometry NOUN eurjchem-119 404 76     SPACE eurjchem-119 404 77 corresponds correspond VERB eurjchem-119 404 78     SPACE eurjchem-119 404 79 to to ADP eurjchem-119 404 80     SPACE eurjchem-119 404 81 that that DET eurjchem-119 404 82     SPACE eurjchem-119 404 83 state state NOUN eurjchem-119 404 84 . . PUNCT eurjchem-119 404 85     SPACE eurjchem-119 404 86 since since SCONJ eurjchem-119 404 87     SPACE eurjchem-119 404 88 analytical analytical ADJ eurjchem-119 404 89     SPACE eurjchem-119 404 90 gradients gradient NOUN eurjchem-119 404 91     SPACE eurjchem-119 404 92 in in ADP eurjchem-119 404 93     SPACE eurjchem-119 404 94 the the DET eurjchem-119 404 95     SPACE eurjchem-119 404 96 atda‐udft atda‐udft ADJ eurjchem-119 404 97     SPACE eurjchem-119 404 98 approach approach NOUN eurjchem-119 404 99     SPACE eurjchem-119 404 100 are be AUX eurjchem-119 404 101     SPACE eurjchem-119 404 102 not not PART eurjchem-119 404 103     SPACE eurjchem-119 404 104 yet yet ADV eurjchem-119 404 105     SPACE eurjchem-119 404 106 implemented implement VERB eurjchem-119 404 107     SPACE eurjchem-119 404 108 in in ADP eurjchem-119 404 109     SPACE eurjchem-119 404 110 the the DET eurjchem-119 404 111     SPACE eurjchem-119 404 112 computer computer NOUN eurjchem-119 404 113     SPACE eurjchem-119 404 114 codes code NOUN eurjchem-119 404 115 , , PUNCT eurjchem-119 404 116     SPACE eurjchem-119 404 117 the the DET eurjchem-119 404 118     SPACE eurjchem-119 404 119 studies study NOUN eurjchem-119 404 120     SPACE eurjchem-119 404 121 reviewd reviewd NOUN eurjchem-119 404 122     SPACE eurjchem-119 404 123 below below ADP eurjchem-119 404 124     SPACE eurjchem-119 404 125 use use VERB eurjchem-119 404 126     SPACE eurjchem-119 404 127 an an DET eurjchem-119 404 128     SPACE eurjchem-119 404 129 approximation approximation NOUN eurjchem-119 404 130     SPACE eurjchem-119 404 131 called call VERB eurjchem-119 404 132     SPACE eurjchem-119 404 133 slater slater NOUN eurjchem-119 404 134     SPACE eurjchem-119 404 135 transition transition NOUN eurjchem-119 404 136     SPACE eurjchem-119 404 137 state state NOUN eurjchem-119 404 138     SPACE eurjchem-119 404 139 ( ( PUNCT eurjchem-119 404 140 sts st NOUN eurjchem-119 404 141 ) ) PUNCT eurjchem-119 404 142     SPACE eurjchem-119 404 143 method method NOUN eurjchem-119 404 144     SPACE eurjchem-119 404 145 to to PART eurjchem-119 404 146     SPACE eurjchem-119 404 147 optimize optimize VERB eurjchem-119 404 148     SPACE eurjchem-119 404 149 geometry geometry NOUN eurjchem-119 404 150     SPACE eurjchem-119 404 151 of of ADP eurjchem-119 404 152     SPACE eurjchem-119 404 153 the the DET eurjchem-119 404 154     SPACE eurjchem-119 404 155 excited excited ADJ eurjchem-119 404 156     SPACE eurjchem-119 404 157 states state NOUN eurjchem-119 404 158 . . PUNCT eurjchem-119 404 159     SPACE eurjchem-119 404 160 in in ADP eurjchem-119 404 161     SPACE eurjchem-119 404 162 this this DET eurjchem-119 404 163     SPACE eurjchem-119 404 164 method method NOUN eurjchem-119 404 165 , , PUNCT eurjchem-119 404 166     SPACE eurjchem-119 404 167 half half DET eurjchem-119 404 168     SPACE eurjchem-119 404 169 an an DET eurjchem-119 404 170     SPACE eurjchem-119 404 171 electron electron NOUN eurjchem-119 404 172     SPACE eurjchem-119 404 173 is be AUX eurjchem-119 404 174     SPACE eurjchem-119 404 175 promoted promote VERB eurjchem-119 404 176     SPACE eurjchem-119 404 177 from from ADP eurjchem-119 404 178     SPACE eurjchem-119 404 179 homo homo NOUN eurjchem-119 404 180     SPACE eurjchem-119 404 181 to to ADP eurjchem-119 404 182     SPACE eurjchem-119 404 183 lumo lumo NOUN eurjchem-119 404 184     SPACE eurjchem-119 404 185 and and CCONJ eurjchem-119 404 186     SPACE eurjchem-119 404 187 self‐consistency self‐consistency NOUN eurjchem-119 404 188     SPACE eurjchem-119 404 189 is be AUX eurjchem-119 404 190     SPACE eurjchem-119 404 191 achieved achieve VERB eurjchem-119 404 192     SPACE eurjchem-119 404 193 with with ADP eurjchem-119 404 194     SPACE eurjchem-119 404 195 these these DET eurjchem-119 404 196     SPACE eurjchem-119 404 197 fractional fractional ADJ eurjchem-119 404 198     SPACE eurjchem-119 404 199 orbital orbital ADJ eurjchem-119 404 200     SPACE eurjchem-119 404 201 occupations occupation NOUN eurjchem-119 404 202     SPACE eurjchem-119 404 203 [ [ X eurjchem-119 404 204 161 161 NUM eurjchem-119 404 205 ] ] PUNCT eurjchem-119 404 206 . . PUNCT eurjchem-119 404 207     SPACE eurjchem-119 405 1 sts st NOUN eurjchem-119 405 2     SPACE eurjchem-119 405 3 is be AUX eurjchem-119 405 4     SPACE eurjchem-119 405 5 known know VERB eurjchem-119 405 6     SPACE eurjchem-119 405 7 to to PART eurjchem-119 405 8     SPACE eurjchem-119 405 9 be be AUX eurjchem-119 405 10     SPACE eurjchem-119 405 11 a a DET eurjchem-119 405 12     SPACE eurjchem-119 405 13 good good ADJ eurjchem-119 405 14     SPACE eurjchem-119 405 15 approximation approximation NOUN eurjchem-119 405 16     SPACE eurjchem-119 405 17 to to ADP eurjchem-119 405 18     SPACE eurjchem-119 405 19 the the DET eurjchem-119 405 20     SPACE eurjchem-119 405 21 corresponding corresponding ADJ eurjchem-119 405 22     SPACE eurjchem-119 405 23 δscf δscf NOUN eurjchem-119 405 24     SPACE eurjchem-119 405 25 excitation excitation NOUN eurjchem-119 405 26     SPACE eurjchem-119 405 27 energy energy NOUN eurjchem-119 405 28     SPACE eurjchem-119 406 1 [ [ X eurjchem-119 406 2 162,163 162,163 NUM eurjchem-119 406 3 ] ] PUNCT eurjchem-119 406 4 . . PUNCT eurjchem-119 406 5     SPACE eurjchem-119 407 1 it it PRON eurjchem-119 407 2     SPACE eurjchem-119 407 3 can can AUX eurjchem-119 407 4     SPACE eurjchem-119 407 5 be be AUX eurjchem-119 407 6     SPACE eurjchem-119 407 7 further far ADV eurjchem-119 407 8     SPACE eurjchem-119 407 9 extended extend VERB eurjchem-119 407 10     SPACE eurjchem-119 407 11 to to ADP eurjchem-119 407 12     SPACE eurjchem-119 407 13 the the DET eurjchem-119 407 14     SPACE eurjchem-119 407 15 modified modify VERB eurjchem-119 407 16     SPACE eurjchem-119 407 17 linear linear ADJ eurjchem-119 407 18     SPACE eurjchem-119 407 19 response response NOUN eurjchem-119 407 20     SPACE eurjchem-119 407 21 dft dft NOUN eurjchem-119 407 22     SPACE eurjchem-119 407 23 method method NOUN eurjchem-119 407 24     SPACE eurjchem-119 407 25 [ [ X eurjchem-119 407 26 164 164 NUM eurjchem-119 407 27 ] ] PUNCT eurjchem-119 407 28 , , PUNCT eurjchem-119 407 29     SPACE eurjchem-119 407 30 which which PRON eurjchem-119 407 31     SPACE eurjchem-119 407 32 yields yield VERB eurjchem-119 407 33     SPACE eurjchem-119 407 34 a a DET eurjchem-119 407 35     SPACE eurjchem-119 407 36 considerable considerable ADJ eurjchem-119 407 37     SPACE eurjchem-119 407 38 improvement improvement NOUN eurjchem-119 407 39     SPACE eurjchem-119 407 40 in in ADP eurjchem-119 407 41     SPACE eurjchem-119 407 42 description description NOUN eurjchem-119 407 43     SPACE eurjchem-119 407 44 of of ADP eurjchem-119 407 45     SPACE eurjchem-119 407 46 the the DET eurjchem-119 407 47     SPACE eurjchem-119 407 48 charge‐transfer charge‐transfer NOUN eurjchem-119 407 49     SPACE eurjchem-119 407 50 and and CCONJ eurjchem-119 407 51     SPACE eurjchem-119 407 52 rydberg rydberg PROPN eurjchem-119 407 53     SPACE eurjchem-119 407 54 states state NOUN eurjchem-119 407 55 , , PUNCT eurjchem-119 407 56     SPACE eurjchem-119 407 57 compared compare VERB eurjchem-119 407 58     SPACE eurjchem-119 407 59 to to ADP eurjchem-119 407 60     SPACE eurjchem-119 407 61 the the DET eurjchem-119 407 62     SPACE eurjchem-119 407 63 linear linear ADJ eurjchem-119 407 64     SPACE eurjchem-119 407 65 response response NOUN eurjchem-119 407 66     SPACE eurjchem-119 407 67 td‐dft td‐dft NOUN eurjchem-119 407 68     SPACE eurjchem-119 407 69 approach approach NOUN eurjchem-119 407 70 . . PUNCT eurjchem-119 407 71     SPACE eurjchem-119 408 1 a a DET eurjchem-119 408 2     SPACE eurjchem-119 408 3 practical practical ADJ eurjchem-119 408 4     SPACE eurjchem-119 408 5 advantage advantage NOUN eurjchem-119 408 6     SPACE eurjchem-119 408 7 of of ADP eurjchem-119 408 8     SPACE eurjchem-119 408 9 sts st NOUN eurjchem-119 408 10     SPACE eurjchem-119 408 11 is be AUX eurjchem-119 408 12     SPACE eurjchem-119 408 13 an an DET eurjchem-119 408 14     SPACE eurjchem-119 408 15 easier easy ADJ eurjchem-119 408 16     SPACE eurjchem-119 408 17 scf scf PROPN eurjchem-119 408 18     SPACE eurjchem-119 408 19 convergence convergence NOUN eurjchem-119 408 20 , , PUNCT eurjchem-119 408 21     SPACE eurjchem-119 408 22 compared compare VERB eurjchem-119 408 23     SPACE eurjchem-119 408 24 to to ADP eurjchem-119 408 25     SPACE eurjchem-119 408 26 the the DET eurjchem-119 408 27     SPACE eurjchem-119 408 28 excited‐state excited‐state ADJ eurjchem-119 408 29     SPACE eurjchem-119 408 30 scf scf PROPN eurjchem-119 408 31     SPACE eurjchem-119 408 32 convergence convergence NOUN eurjchem-119 408 33 , , PUNCT eurjchem-119 408 34     SPACE eurjchem-119 408 35 which which PRON eurjchem-119 408 36     SPACE eurjchem-119 408 37 often often ADV eurjchem-119 408 38     SPACE eurjchem-119 408 39 presents present VERB eurjchem-119 408 40     SPACE eurjchem-119 408 41 a a DET eurjchem-119 408 42     SPACE eurjchem-119 408 43 major major ADJ eurjchem-119 408 44     SPACE eurjchem-119 408 45 problem problem NOUN eurjchem-119 408 46     SPACE eurjchem-119 408 47 [ [ X eurjchem-119 408 48 161 161 NUM eurjchem-119 408 49 ] ] PUNCT eurjchem-119 408 50     SPACE eurjchem-119 409 1 [ [ X eurjchem-119 409 2 23 23 NUM eurjchem-119 409 3 ] ] PUNCT eurjchem-119 409 4 . . PUNCT eurjchem-119 409 5     SPACE eurjchem-119 410 1 studies study NOUN eurjchem-119 410 2     SPACE eurjchem-119 410 3 [ [ X eurjchem-119 410 4 30 30 NUM eurjchem-119 410 5 ] ] SYM eurjchem-119 410 6     SPACE eurjchem-119 410 7 and and CCONJ eurjchem-119 410 8     SPACE eurjchem-119 411 1 [ [ X eurjchem-119 411 2 160 160 NUM eurjchem-119 411 3 ] ] SYM eurjchem-119 411 4     SPACE eurjchem-119 411 5 used use VERB eurjchem-119 411 6     SPACE eurjchem-119 411 7 the the DET eurjchem-119 411 8     SPACE eurjchem-119 411 9 gaussian gaussian NOUN eurjchem-119 411 10     SPACE eurjchem-119 411 11 2003 2003 NUM eurjchem-119 411 12     SPACE eurjchem-119 411 13 rev rev VERB eurjchem-119 411 14 . . PROPN eurjchem-119 411 15     SPACE eurjchem-119 411 16 e1 e1 PROPN eurjchem-119 411 17     SPACE eurjchem-119 411 18 suite suite NOUN eurjchem-119 411 19     SPACE eurjchem-119 411 20 of of ADP eurjchem-119 411 21     SPACE eurjchem-119 411 22 programs program NOUN eurjchem-119 411 23     SPACE eurjchem-119 411 24 [ [ X eurjchem-119 411 25 112 112 NUM eurjchem-119 411 26 ] ] PUNCT eurjchem-119 411 27 , , PUNCT eurjchem-119 411 28     SPACE eurjchem-119 411 29 and and CCONJ eurjchem-119 411 30     SPACE eurjchem-119 411 31 hybrid hybrid NOUN eurjchem-119 411 32     SPACE eurjchem-119 411 33 meta‐gga meta‐gga ADJ eurjchem-119 411 34     SPACE eurjchem-119 411 35 exchange‐ exchange‐ NOUN eurjchem-119 411 36 correlation correlation NOUN eurjchem-119 411 37     SPACE eurjchem-119 411 38 functional functional ADJ eurjchem-119 411 39     SPACE eurjchem-119 411 40 m05‐2x m05‐2x NOUN eurjchem-119 411 41     SPACE eurjchem-119 411 42 from from ADP eurjchem-119 411 43     SPACE eurjchem-119 411 44 truhlar truhlar PROPN eurjchem-119 411 45 ’s ’s NOUN eurjchem-119 411 46     SPACE eurjchem-119 411 47 group group NOUN eurjchem-119 411 48     SPACE eurjchem-119 412 1 [ [ X eurjchem-119 412 2 165 165 NUM eurjchem-119 412 3 ] ] PUNCT eurjchem-119 412 4 . . PUNCT eurjchem-119 412 5     SPACE eurjchem-119 413 1 this this DET eurjchem-119 413 2     SPACE eurjchem-119 413 3 functional functional NOUN eurjchem-119 413 4     SPACE eurjchem-119 413 5 was be AUX eurjchem-119 413 6     SPACE eurjchem-119 413 7 designed design VERB eurjchem-119 413 8     SPACE eurjchem-119 413 9 for for ADP eurjchem-119 413 10     SPACE eurjchem-119 413 11 accurate accurate ADJ eurjchem-119 413 12     SPACE eurjchem-119 413 13 description description NOUN eurjchem-119 413 14     SPACE eurjchem-119 413 15 of of ADP eurjchem-119 413 16     SPACE eurjchem-119 413 17 both both DET eurjchem-119 413 18     SPACE eurjchem-119 413 19 equilibrium equilibrium NOUN eurjchem-119 413 20     SPACE eurjchem-119 413 21 geometries geometry NOUN eurjchem-119 413 22     SPACE eurjchem-119 413 23 and and CCONJ eurjchem-119 413 24     SPACE eurjchem-119 413 25 transition transition NOUN eurjchem-119 413 26     SPACE eurjchem-119 413 27 states state NOUN eurjchem-119 413 28 . . PUNCT eurjchem-119 413 29     SPACE eurjchem-119 414 1 relaxed relax VERB eurjchem-119 414 2     SPACE eurjchem-119 414 3 energy energy NOUN eurjchem-119 414 4     SPACE eurjchem-119 414 5 scans scan NOUN eurjchem-119 414 6     SPACE eurjchem-119 414 7 ( ( PUNCT eurjchem-119 414 8 res re NOUN eurjchem-119 414 9 ) ) PUNCT eurjchem-119 414 10     SPACE eurjchem-119 414 11 were be AUX eurjchem-119 414 12     SPACE eurjchem-119 414 13 built build VERB eurjchem-119 414 14     SPACE eurjchem-119 414 15 by by ADP eurjchem-119 414 16     SPACE eurjchem-119 414 17 means mean NOUN eurjchem-119 414 18     SPACE eurjchem-119 414 19 of of ADP eurjchem-119 414 20     SPACE eurjchem-119 414 21 the the DET eurjchem-119 414 22     SPACE eurjchem-119 414 23 constrained constrain VERB eurjchem-119 414 24     SPACE eurjchem-119 414 25 optimization optimization NOUN eurjchem-119 414 26     SPACE eurjchem-119 414 27 technique technique NOUN eurjchem-119 414 28     SPACE eurjchem-119 414 29 and and CCONJ eurjchem-119 414 30     SPACE eurjchem-119 414 31 used use VERB eurjchem-119 414 32     SPACE eurjchem-119 414 33 as as ADP eurjchem-119 414 34     SPACE eurjchem-119 414 35 approximations approximation NOUN eurjchem-119 414 36     SPACE eurjchem-119 414 37 to to ADP eurjchem-119 414 38     SPACE eurjchem-119 414 39 the the DET eurjchem-119 414 40     SPACE eurjchem-119 414 41 true true ADJ eurjchem-119 414 42     SPACE eurjchem-119 414 43 minimum minimum ADJ eurjchem-119 414 44     SPACE eurjchem-119 414 45 energy energy NOUN eurjchem-119 414 46     SPACE eurjchem-119 414 47 pathways pathway NOUN eurjchem-119 414 48     SPACE eurjchem-119 415 1 [ [ X eurjchem-119 415 2 166 166 NUM eurjchem-119 415 3 ] ] PUNCT eurjchem-119 415 4 . . PUNCT eurjchem-119 415 5     SPACE eurjchem-119 415 6 the the DET eurjchem-119 415 7     SPACE eurjchem-119 415 8 pericyclic pericyclic NOUN eurjchem-119 415 9     SPACE eurjchem-119 415 10 c1 c1 NOUN eurjchem-119 415 11 … … SYM eurjchem-119 415 12 c6 c6 PROPN eurjchem-119 415 13     SPACE eurjchem-119 415 14 bond bond NOUN eurjchem-119 415 15     SPACE eurjchem-119 415 16 ( ( PUNCT eurjchem-119 415 17 reaction reaction NOUN eurjchem-119 415 18     SPACE eurjchem-119 415 19 coordinate coordinate NOUN eurjchem-119 415 20 ) ) PUNCT eurjchem-119 415 21     SPACE eurjchem-119 415 22 was be AUX eurjchem-119 415 23     SPACE eurjchem-119 415 24 fixed fix VERB eurjchem-119 415 25     SPACE eurjchem-119 415 26 in in ADP eurjchem-119 415 27     SPACE eurjchem-119 415 28 the the DET eurjchem-119 415 29     SPACE eurjchem-119 415 30 range range NOUN eurjchem-119 415 31     SPACE eurjchem-119 415 32 from from ADP eurjchem-119 415 33     SPACE eurjchem-119 415 34 1.4 1.4 NUM eurjchem-119 415 35     SPACE eurjchem-119 415 36 to to ADP eurjchem-119 415 37     SPACE eurjchem-119 415 38 3.6å 3.6å NOUN eurjchem-119 415 39     SPACE eurjchem-119 415 40 with with ADP eurjchem-119 415 41     SPACE eurjchem-119 415 42 0.1å 0.1å NOUN eurjchem-119 415 43     SPACE eurjchem-119 415 44 step step NOUN eurjchem-119 415 45     SPACE eurjchem-119 415 46 size size NOUN eurjchem-119 415 47 . . PUNCT eurjchem-119 415 48     SPACE eurjchem-119 416 1 the the DET eurjchem-119 416 2     SPACE eurjchem-119 416 3 ground ground NOUN eurjchem-119 416 4     SPACE eurjchem-119 416 5 singlet singlet NOUN eurjchem-119 416 6     SPACE eurjchem-119 416 7 state state NOUN eurjchem-119 416 8     SPACE eurjchem-119 416 9 1a 1a NOUN eurjchem-119 416 10 , , PUNCT eurjchem-119 416 11     SPACE eurjchem-119 416 12 was be AUX eurjchem-119 416 13     SPACE eurjchem-119 416 14 optimized optimize VERB eurjchem-119 416 15     SPACE eurjchem-119 416 16 at at ADP eurjchem-119 416 17     SPACE eurjchem-119 416 18 the the DET eurjchem-119 416 19     SPACE eurjchem-119 416 20 um05‐2x/6‐31 um05‐2x/6‐31 ADJ eurjchem-119 416 21 g g NOUN eurjchem-119 416 22     SPACE eurjchem-119 416 23 level level NOUN eurjchem-119 416 24     SPACE eurjchem-119 416 25 of of ADP eurjchem-119 416 26     SPACE eurjchem-119 416 27 theory theory NOUN eurjchem-119 416 28 , , PUNCT eurjchem-119 416 29     SPACE eurjchem-119 416 30 while while SCONJ eurjchem-119 416 31     SPACE eurjchem-119 416 32 single single ADJ eurjchem-119 416 33     SPACE eurjchem-119 416 34 1b 1b NUM eurjchem-119 416 35     SPACE eurjchem-119 416 36 and and CCONJ eurjchem-119 416 37     SPACE eurjchem-119 416 38 double double ADJ eurjchem-119 416 39     SPACE eurjchem-119 416 40 2a 2a NUM eurjchem-119 416 41     SPACE eurjchem-119 416 42 excited excited ADJ eurjchem-119 416 43     SPACE eurjchem-119 416 44 singlet singlet ADJ eurjchem-119 416 45     SPACE eurjchem-119 416 46 state state NOUN eurjchem-119 416 47     SPACE eurjchem-119 416 48 geometries geometry NOUN eurjchem-119 416 49     SPACE eurjchem-119 416 50 were be AUX eurjchem-119 416 51     SPACE eurjchem-119 416 52 optimized optimize VERB eurjchem-119 416 53     SPACE eurjchem-119 416 54 in in ADP eurjchem-119 416 55     SPACE eurjchem-119 416 56 the the DET eurjchem-119 416 57     SPACE eurjchem-119 416 58 sts st NOUN eurjchem-119 416 59     SPACE eurjchem-119 416 60 method method NOUN eurjchem-119 416 61 . . PUNCT eurjchem-119 416 62     SPACE eurjchem-119 417 1 the the DET eurjchem-119 417 2     SPACE eurjchem-119 417 3 sts st NOUN eurjchem-119 417 4     SPACE eurjchem-119 417 5 method method NOUN eurjchem-119 417 6     SPACE eurjchem-119 417 7 was be AUX eurjchem-119 417 8     SPACE eurjchem-119 417 9 implemented implement VERB eurjchem-119 417 10     SPACE eurjchem-119 417 11 using use VERB eurjchem-119 417 12     SPACE eurjchem-119 417 13 equal equal ADJ eurjchem-119 417 14     SPACE eurjchem-119 417 15 fractional fractional ADJ eurjchem-119 417 16     SPACE eurjchem-119 417 17 occupation occupation NOUN eurjchem-119 417 18     SPACE eurjchem-119 417 19 numbers number NOUN eurjchem-119 417 20     SPACE eurjchem-119 417 21 for for ADP eurjchem-119 417 22     SPACE eurjchem-119 417 23 homo homo NOUN eurjchem-119 417 24     SPACE eurjchem-119 417 25 and and CCONJ eurjchem-119 417 26     SPACE eurjchem-119 417 27 lumo lumo NOUN eurjchem-119 417 28     SPACE eurjchem-119 417 29 in in ADP eurjchem-119 417 30     SPACE eurjchem-119 417 31 the the DET eurjchem-119 417 32     SPACE eurjchem-119 417 33 alpha‐set alpha‐set NOUN eurjchem-119 417 34     SPACE eurjchem-119 417 35 only only ADV eurjchem-119 417 36     SPACE eurjchem-119 417 37 [ [ X eurjchem-119 417 38 to to PART eurjchem-119 417 39     SPACE eurjchem-119 417 40 approximate approximate ADJ eurjchem-119 417 41     SPACE eurjchem-119 417 42 geometry geometry NOUN eurjchem-119 417 43     SPACE eurjchem-119 417 44 of of ADP eurjchem-119 417 45     SPACE eurjchem-119 417 46 the the DET eurjchem-119 417 47     SPACE eurjchem-119 417 48 single single ADJ eurjchem-119 417 49     SPACE eurjchem-119 417 50 excited excited ADJ eurjchem-119 417 51     SPACE eurjchem-119 417 52 state state NOUN eurjchem-119 417 53     SPACE eurjchem-119 417 54 1b 1b NUM eurjchem-119 417 55 , , PUNCT eurjchem-119 417 56     SPACE eurjchem-119 417 57 iop(5/75=1 iop(5/75=1 NOUN eurjchem-119 417 58 , , PUNCT eurjchem-119 417 59     SPACE eurjchem-119 417 60 76=2 76=2 NUM eurjchem-119 417 61 ) ) PUNCT eurjchem-119 417 62 ] ] PUNCT eurjchem-119 417 63 , , PUNCT eurjchem-119 417 64     SPACE eurjchem-119 417 65 and and CCONJ eurjchem-119 417 66     SPACE eurjchem-119 417 67 both both DET eurjchem-119 417 68     SPACE eurjchem-119 417 69 alpha alpha NOUN eurjchem-119 417 70     SPACE eurjchem-119 417 71 and and CCONJ eurjchem-119 417 72     SPACE eurjchem-119 417 73 beta beta NOUN eurjchem-119 417 74     SPACE eurjchem-119 417 75 sets set NOUN eurjchem-119 417 76     SPACE eurjchem-119 417 77 to to PART eurjchem-119 417 78     SPACE eurjchem-119 417 79 approximate approximate ADJ eurjchem-119 417 80     SPACE eurjchem-119 417 81 geometry geometry NOUN eurjchem-119 417 82     SPACE eurjchem-119 417 83 of of ADP eurjchem-119 417 84     SPACE eurjchem-119 417 85 the the DET eurjchem-119 417 86     SPACE eurjchem-119 417 87 double double ADJ eurjchem-119 417 88     SPACE eurjchem-119 417 89 excited excited ADJ eurjchem-119 417 90     SPACE eurjchem-119 417 91 state state NOUN eurjchem-119 417 92     SPACE eurjchem-119 417 93 2a 2a NUM eurjchem-119 417 94     SPACE eurjchem-119 418 1 [ [ X eurjchem-119 418 2 iop(5/75=1 iop(5/75=1 NOUN eurjchem-119 418 3 , , PUNCT eurjchem-119 418 4     SPACE eurjchem-119 418 5 76=2 76=2 NUM eurjchem-119 418 6 , , PUNCT eurjchem-119 418 7     SPACE eurjchem-119 418 8 77=1 77=1 NUM eurjchem-119 418 9 , , PUNCT eurjchem-119 418 10     SPACE eurjchem-119 418 11 78=2 78=2 NUM eurjchem-119 418 12 ) ) PUNCT eurjchem-119 418 13 ] ] PUNCT eurjchem-119 418 14 . . PUNCT eurjchem-119 418 15     SPACE eurjchem-119 418 16 while while SCONJ eurjchem-119 418 17     SPACE eurjchem-119 418 18 the the DET eurjchem-119 418 19     SPACE eurjchem-119 418 20 sts‐um05‐2x/6‐ sts‐um05‐2x/6‐ NOUN eurjchem-119 418 21 31 31 NUM eurjchem-119 418 22 g g NOUN eurjchem-119 418 23     SPACE eurjchem-119 418 24 theory theory NOUN eurjchem-119 418 25     SPACE eurjchem-119 418 26 level level NOUN eurjchem-119 418 27     SPACE eurjchem-119 418 28 gave give VERB eurjchem-119 418 29     SPACE eurjchem-119 418 30 reasonable reasonable ADJ eurjchem-119 418 31     SPACE eurjchem-119 418 32 estimates estimate NOUN eurjchem-119 418 33     SPACE eurjchem-119 418 34 for for ADP eurjchem-119 418 35     SPACE eurjchem-119 418 36 molecular molecular ADJ eurjchem-119 418 37     SPACE eurjchem-119 418 38 geometry geometry NOUN eurjchem-119 418 39 , , PUNCT eurjchem-119 418 40     SPACE eurjchem-119 418 41 the the DET eurjchem-119 418 42     SPACE eurjchem-119 418 43 scf scf PROPN eurjchem-119 418 44     SPACE eurjchem-119 418 45 energies energy NOUN eurjchem-119 418 46     SPACE eurjchem-119 418 47 obtained obtain VERB eurjchem-119 418 48     SPACE eurjchem-119 418 49 at at ADP eurjchem-119 418 50     SPACE eurjchem-119 418 51 this this DET eurjchem-119 418 52     SPACE eurjchem-119 418 53 level level NOUN eurjchem-119 418 54     SPACE eurjchem-119 418 55 were be AUX eurjchem-119 418 56     SPACE eurjchem-119 418 57 found find VERB eurjchem-119 418 58     SPACE eurjchem-119 418 59 to to PART eurjchem-119 418 60     SPACE eurjchem-119 418 61 have have VERB eurjchem-119 418 62     SPACE eurjchem-119 418 63 an an DET eurjchem-119 418 64     SPACE eurjchem-119 418 65 insufficient insufficient ADJ eurjchem-119 418 66     SPACE eurjchem-119 418 67 accuracy accuracy NOUN eurjchem-119 418 68 . . PUNCT eurjchem-119 418 69     SPACE eurjchem-119 419 1 instead instead ADV eurjchem-119 419 2 , , PUNCT eurjchem-119 419 3     SPACE eurjchem-119 419 4 the the DET eurjchem-119 419 5     SPACE eurjchem-119 419 6 excitation excitation NOUN eurjchem-119 419 7     SPACE eurjchem-119 419 8 energies energy NOUN eurjchem-119 419 9     SPACE eurjchem-119 419 10 were be AUX eurjchem-119 419 11     SPACE eurjchem-119 419 12 taken take VERB eurjchem-119 419 13     SPACE eurjchem-119 419 14 from from ADP eurjchem-119 419 15     SPACE eurjchem-119 419 16 single‐point single‐point NOUN eurjchem-119 419 17     SPACE eurjchem-119 419 18 calculations calculation NOUN eurjchem-119 419 19     SPACE eurjchem-119 419 20 at at ADP eurjchem-119 419 21     SPACE eurjchem-119 419 22 the the DET eurjchem-119 419 23     SPACE eurjchem-119 419 24 corresponding corresponding ADJ eurjchem-119 419 25     SPACE eurjchem-119 419 26 optimized optimize VERB eurjchem-119 419 27     SPACE eurjchem-119 419 28 geometry geometry NOUN eurjchem-119 419 29     SPACE eurjchem-119 419 30 in in ADP eurjchem-119 419 31     SPACE eurjchem-119 419 32 atda atda NOUN eurjchem-119 419 33     SPACE eurjchem-119 419 34 for for ADP eurjchem-119 419 35     SPACE eurjchem-119 419 36 the the DET eurjchem-119 419 37     SPACE eurjchem-119 419 38 lowest low ADJ eurjchem-119 419 39     SPACE eurjchem-119 419 40 single single ADJ eurjchem-119 419 41     SPACE eurjchem-119 419 42 excited excited ADJ eurjchem-119 419 43     SPACE eurjchem-119 419 44 state state NOUN eurjchem-119 419 45     SPACE eurjchem-119 419 46 1b 1b NUM eurjchem-119 419 47     SPACE eurjchem-119 419 48 and and CCONJ eurjchem-119 419 49     SPACE eurjchem-119 419 50 the the DET eurjchem-119 419 51     SPACE eurjchem-119 419 52 lowest low ADJ eurjchem-119 419 53     SPACE eurjchem-119 419 54 double double ADJ eurjchem-119 419 55     SPACE eurjchem-119 419 56 excited excited ADJ eurjchem-119 419 57     SPACE eurjchem-119 419 58 state state NOUN eurjchem-119 419 59     SPACE eurjchem-119 419 60 2a 2a NUM eurjchem-119 419 61 . . PUNCT eurjchem-119 419 62     SPACE eurjchem-119 420 1 the the DET eurjchem-119 420 2     SPACE eurjchem-119 420 3 excitation excitation NOUN eurjchem-119 420 4     SPACE eurjchem-119 420 5 energies energy NOUN eurjchem-119 420 6     SPACE eurjchem-119 420 7 thus thus ADV eurjchem-119 420 8     SPACE eurjchem-119 420 9 obtained obtain VERB eurjchem-119 420 10     SPACE eurjchem-119 420 11 at at ADP eurjchem-119 420 12     SPACE eurjchem-119 420 13 the the DET eurjchem-119 420 14     SPACE eurjchem-119 420 15 atda‐m05‐2x/6‐31 atda‐m05‐2x/6‐31 NOUN eurjchem-119 420 16 g g NOUN eurjchem-119 420 17     SPACE eurjchem-119 420 18 level level NOUN eurjchem-119 420 19 , , PUNCT eurjchem-119 420 20     SPACE eurjchem-119 420 21 were be AUX eurjchem-119 420 22     SPACE eurjchem-119 420 23 added add VERB eurjchem-119 420 24     SPACE eurjchem-119 420 25 to to ADP eurjchem-119 420 26     SPACE eurjchem-119 420 27 the the DET eurjchem-119 420 28     SPACE eurjchem-119 420 29 ground ground NOUN eurjchem-119 420 30     SPACE eurjchem-119 420 31 state state NOUN eurjchem-119 420 32     SPACE eurjchem-119 420 33 energies energy NOUN eurjchem-119 420 34     SPACE eurjchem-119 420 35 obtained obtain VERB eurjchem-119 420 36     SPACE eurjchem-119 420 37 at at ADP eurjchem-119 420 38     SPACE eurjchem-119 420 39 um05‐2x/6‐ um05‐2x/6‐ PROPN eurjchem-119 420 40 31 31 NUM eurjchem-119 420 41 g g NOUN eurjchem-119 420 42     SPACE eurjchem-119 420 43 level level NOUN eurjchem-119 420 44     SPACE eurjchem-119 420 45 of of ADP eurjchem-119 420 46     SPACE eurjchem-119 420 47 theory theory NOUN eurjchem-119 420 48 . . PUNCT eurjchem-119 420 49     SPACE eurjchem-119 421 1 resulting result VERB eurjchem-119 421 2     SPACE eurjchem-119 421 3 atda‐um05‐2x/6‐31g//sts‐ atda‐um05‐2x/6‐31g//sts‐ ADP eurjchem-119 421 4 um05‐2x/6‐31 um05‐2x/6‐31 PROPN eurjchem-119 421 5 g g NOUN eurjchem-119 421 6     SPACE eurjchem-119 421 7 energies energy NOUN eurjchem-119 421 8     SPACE eurjchem-119 421 9 were be AUX eurjchem-119 421 10     SPACE eurjchem-119 421 11 plotted plot VERB eurjchem-119 421 12     SPACE eurjchem-119 421 13 in in ADP eurjchem-119 421 14     SPACE eurjchem-119 421 15 figure figure NOUN eurjchem-119 421 16     SPACE eurjchem-119 421 17 6 6 NUM eurjchem-119 421 18 – – PUNCT eurjchem-119 421 19 figure figure NOUN eurjchem-119 421 20     SPACE eurjchem-119 421 21 10 10 NUM eurjchem-119 421 22 . . PUNCT eurjchem-119 421 23     SPACE eurjchem-119 421 24 the the DET eurjchem-119 421 25     SPACE eurjchem-119 421 26 ks ks NOUN eurjchem-119 421 27     SPACE eurjchem-119 421 28 orbitals orbital NOUN eurjchem-119 421 29     SPACE eurjchem-119 421 30 in in ADP eurjchem-119 421 31     SPACE eurjchem-119 421 32 figure figure NOUN eurjchem-119 421 33     SPACE eurjchem-119 421 34 11 11 NUM eurjchem-119 421 35     SPACE eurjchem-119 421 36 were be AUX eurjchem-119 421 37     SPACE eurjchem-119 421 38 generated generate VERB eurjchem-119 421 39     SPACE eurjchem-119 421 40 using use VERB eurjchem-119 421 41     SPACE eurjchem-119 421 42 vrml vrml PROPN eurjchem-119 421 43     SPACE eurjchem-119 421 44 option option NOUN eurjchem-119 421 45     SPACE eurjchem-119 421 46 in in ADP eurjchem-119 421 47     SPACE eurjchem-119 421 48 the the DET eurjchem-119 421 49     SPACE eurjchem-119 421 50 molden molden ADJ eurjchem-119 421 51     SPACE eurjchem-119 421 52 graphical graphical ADJ eurjchem-119 421 53     SPACE eurjchem-119 421 54 visualization visualization NOUN eurjchem-119 421 55     SPACE eurjchem-119 421 56 package package NOUN eurjchem-119 421 57     SPACE eurjchem-119 422 1 [ [ X eurjchem-119 422 2 167 167 NUM eurjchem-119 422 3 ] ] PUNCT eurjchem-119 422 4 . . PUNCT eurjchem-119 422 5       SPACE eurjchem-119 423 1 3.2 3.2 NUM eurjchem-119 423 2 . . PUNCT eurjchem-119 423 3     SPACE eurjchem-119 423 4 benchmark benchmark NOUN eurjchem-119 423 5     SPACE eurjchem-119 423 6 study study NOUN eurjchem-119 423 7     SPACE eurjchem-119 423 8 of of ADP eurjchem-119 423 9     SPACE eurjchem-119 423 10 hexatriene hexatriene NOUN eurjchem-119 423 11         SPACE eurjchem-119 423 12 cyclohexadiene cyclohexadiene PROPN eurjchem-119 423 13 / / SYM eurjchem-119 423 14 hexatriene hexatriene NOUN eurjchem-119 423 15     SPACE eurjchem-119 423 16 conversion conversion NOUN eurjchem-119 423 17     SPACE eurjchem-119 423 18 is be AUX eurjchem-119 423 19     SPACE eurjchem-119 423 20 the the DET eurjchem-119 423 21     SPACE eurjchem-119 423 22 simplest simple ADJ eurjchem-119 423 23     SPACE eurjchem-119 423 24 example example NOUN eurjchem-119 423 25     SPACE eurjchem-119 423 26 of of ADP eurjchem-119 423 27     SPACE eurjchem-119 423 28 an an DET eurjchem-119 423 29     SPACE eurjchem-119 423 30 electrocyclic electrocyclic ADJ eurjchem-119 423 31     SPACE eurjchem-119 423 32 reaction reaction NOUN eurjchem-119 423 33 . . PUNCT eurjchem-119 423 34     SPACE eurjchem-119 424 1 the the DET eurjchem-119 424 2     SPACE eurjchem-119 424 3 dynamics dynamic NOUN eurjchem-119 424 4     SPACE eurjchem-119 424 5 of of ADP eurjchem-119 424 6     SPACE eurjchem-119 424 7 the the DET eurjchem-119 424 8     SPACE eurjchem-119 424 9 cycloreversion cycloreversion NOUN eurjchem-119 424 10     SPACE eurjchem-119 424 11 in in ADP eurjchem-119 424 12     SPACE eurjchem-119 424 13 the the DET eurjchem-119 424 14     SPACE eurjchem-119 424 15 chd chd PROPN eurjchem-119 424 16 / / SYM eurjchem-119 424 17 ht ht PROPN eurjchem-119 424 18     SPACE eurjchem-119 424 19 system system NOUN eurjchem-119 424 20     SPACE eurjchem-119 424 21 was be AUX eurjchem-119 424 22     SPACE eurjchem-119 424 23 repeatedly repeatedly ADV eurjchem-119 424 24     SPACE eurjchem-119 424 25 studied study VERB eurjchem-119 424 26     SPACE eurjchem-119 424 27 with with ADP eurjchem-119 424 28     SPACE eurjchem-119 424 29 the the DET eurjchem-119 424 30     SPACE eurjchem-119 424 31 time‐resolved time‐resolved ADJ eurjchem-119 424 32     SPACE eurjchem-119 424 33 ultrafast ultrafast NOUN eurjchem-119 424 34     SPACE eurjchem-119 424 35 spectroscopy spectroscopy NOUN eurjchem-119 424 36     SPACE eurjchem-119 424 37 techniques technique NOUN eurjchem-119 424 38     SPACE eurjchem-119 425 1 [ [ X eurjchem-119 425 2 19,168 19,168 NUM eurjchem-119 425 3 ] ] PUNCT eurjchem-119 425 4 . . PUNCT eurjchem-119 425 5     SPACE eurjchem-119 425 6 the the DET eurjchem-119 425 7     SPACE eurjchem-119 425 8 results result NOUN eurjchem-119 425 9     SPACE eurjchem-119 425 10 are be AUX eurjchem-119 425 11     SPACE eurjchem-119 425 12 summarized summarize VERB eurjchem-119 425 13     SPACE eurjchem-119 425 14 in in ADP eurjchem-119 425 15     SPACE eurjchem-119 425 16 ref ref NOUN eurjchem-119 425 17 . . PUNCT eurjchem-119 425 18     SPACE eurjchem-119 426 1 [ [ X eurjchem-119 426 2 17 17 NUM eurjchem-119 426 3 ] ] PUNCT eurjchem-119 426 4 . . PUNCT eurjchem-119 426 5     SPACE eurjchem-119 426 6 while while SCONJ eurjchem-119 426 7     SPACE eurjchem-119 426 8 a a DET eurjchem-119 426 9     SPACE eurjchem-119 426 10 solvent solvent NOUN eurjchem-119 426 11     SPACE eurjchem-119 426 12 may may AUX eurjchem-119 426 13     SPACE eurjchem-119 426 14 stabilize stabilize VERB eurjchem-119 426 15     SPACE eurjchem-119 426 16 the the DET eurjchem-119 426 17     SPACE eurjchem-119 426 18 ionic ionic ADJ eurjchem-119 426 19     SPACE eurjchem-119 426 20 1b 1b NUM eurjchem-119 426 21     SPACE eurjchem-119 426 22 state state NOUN eurjchem-119 426 23     SPACE eurjchem-119 426 24 compared compare VERB eurjchem-119 426 25     SPACE eurjchem-119 426 26 to to ADP eurjchem-119 426 27     SPACE eurjchem-119 426 28 the the DET eurjchem-119 426 29     SPACE eurjchem-119 426 30 covalent covalent NOUN eurjchem-119 426 31     SPACE eurjchem-119 426 32 2a 2a NUM eurjchem-119 426 33     SPACE eurjchem-119 426 34 and and CCONJ eurjchem-119 426 35     SPACE eurjchem-119 426 36 1a 1a NOUN eurjchem-119 426 37     SPACE eurjchem-119 426 38 states state NOUN eurjchem-119 426 39 , , PUNCT eurjchem-119 426 40     SPACE eurjchem-119 426 41 this this PRON eurjchem-119 426 42     SPACE eurjchem-119 426 43 does do AUX eurjchem-119 426 44     SPACE eurjchem-119 426 45 not not PART eurjchem-119 426 46     SPACE eurjchem-119 426 47 have have VERB eurjchem-119 426 48     SPACE eurjchem-119 426 49 an an DET eurjchem-119 426 50     SPACE eurjchem-119 426 51 appreciable appreciable ADJ eurjchem-119 426 52     SPACE eurjchem-119 426 53 effect effect NOUN eurjchem-119 426 54     SPACE eurjchem-119 426 55 on on ADP eurjchem-119 426 56     SPACE eurjchem-119 426 57 the the DET eurjchem-119 426 58     SPACE eurjchem-119 426 59 chd chd PROPN eurjchem-119 426 60 / / SYM eurjchem-119 426 61 ht ht PROPN eurjchem-119 426 62     SPACE eurjchem-119 426 63 conversion conversion NOUN eurjchem-119 426 64     SPACE eurjchem-119 426 65 rate rate NOUN eurjchem-119 426 66 , , PUNCT eurjchem-119 426 67     SPACE eurjchem-119 426 68 while while SCONJ eurjchem-119 426 69     SPACE eurjchem-119 426 70 it it PRON eurjchem-119 426 71     SPACE eurjchem-119 426 72 slows slow VERB eurjchem-119 426 73     SPACE eurjchem-119 426 74 down down ADV eurjchem-119 426 75     SPACE eurjchem-119 426 76 conformational conformational ADJ eurjchem-119 426 77     SPACE eurjchem-119 426 78 isomerization isomerization NOUN eurjchem-119 426 79     SPACE eurjchem-119 426 80 of of ADP eurjchem-119 426 81     SPACE eurjchem-119 426 82 ht ht PROPN eurjchem-119 426 83     SPACE eurjchem-119 426 84 considerably considerably ADV eurjchem-119 426 85     SPACE eurjchem-119 427 1 [ [ X eurjchem-119 427 2 169 169 NUM eurjchem-119 427 3 ] ] PUNCT eurjchem-119 427 4 . . PUNCT eurjchem-119 427 5     SPACE eurjchem-119 427 6 to to PART eurjchem-119 427 7     SPACE eurjchem-119 427 8 describe describe VERB eurjchem-119 427 9     SPACE eurjchem-119 427 10 the the DET eurjchem-119 427 11     SPACE eurjchem-119 427 12 detailed detailed ADJ eurjchem-119 427 13     SPACE eurjchem-119 427 14 mechanism mechanism NOUN eurjchem-119 427 15     SPACE eurjchem-119 427 16 of of ADP eurjchem-119 427 17     SPACE eurjchem-119 427 18 this this DET eurjchem-119 427 19     SPACE eurjchem-119 427 20 photoprocess photoprocess NOUN eurjchem-119 427 21 , , PUNCT eurjchem-119 427 22     SPACE eurjchem-119 427 23 it it PRON eurjchem-119 427 24     SPACE eurjchem-119 427 25 is be AUX eurjchem-119 427 26     SPACE eurjchem-119 427 27 convenient convenient ADJ eurjchem-119 427 28     SPACE eurjchem-119 427 29 to to PART eurjchem-119 427 30     SPACE eurjchem-119 427 31 consider consider VERB eurjchem-119 427 32     SPACE eurjchem-119 427 33 state state NOUN eurjchem-119 427 34     SPACE eurjchem-119 427 35 correlation correlation NOUN eurjchem-119 427 36     SPACE eurjchem-119 427 37 diagrams diagram NOUN eurjchem-119 427 38 , , PUNCT eurjchem-119 427 39     SPACE eurjchem-119 427 40 briefly briefly ADV eurjchem-119 427 41     SPACE eurjchem-119 427 42 introduced introduce VERB eurjchem-119 427 43     SPACE eurjchem-119 427 44 below below ADV eurjchem-119 427 45 . . PUNCT eurjchem-119 427 46     SPACE eurjchem-119 427 47 the the DET eurjchem-119 427 48     SPACE eurjchem-119 427 49 chd chd PROPN eurjchem-119 427 50 / / SYM eurjchem-119 427 51 ht ht PROPN eurjchem-119 427 52     SPACE eurjchem-119 427 53 system system NOUN eurjchem-119 427 54     SPACE eurjchem-119 427 55 presents present VERB eurjchem-119 427 56     SPACE eurjchem-119 427 57 a a DET eurjchem-119 427 58     SPACE eurjchem-119 427 59 textbook textbook NOUN eurjchem-119 427 60     SPACE eurjchem-119 427 61 case case NOUN eurjchem-119 427 62     SPACE eurjchem-119 427 63 of of ADP eurjchem-119 427 64     SPACE eurjchem-119 427 65 an an DET eurjchem-119 427 66     SPACE eurjchem-119 427 67 electrocyclic electrocyclic ADJ eurjchem-119 427 68     SPACE eurjchem-119 427 69 reaction reaction NOUN eurjchem-119 427 70 , , PUNCT eurjchem-119 427 71     SPACE eurjchem-119 427 72 considered consider VERB eurjchem-119 427 73     SPACE eurjchem-119 427 74 in in ADP eurjchem-119 427 75     SPACE eurjchem-119 427 76 the the DET eurjchem-119 427 77     SPACE eurjchem-119 427 78 very very ADV eurjchem-119 427 79     SPACE eurjchem-119 427 80 first first ADJ eurjchem-119 427 81     SPACE eurjchem-119 427 82 publication publication NOUN eurjchem-119 427 83     SPACE eurjchem-119 427 84 of of ADP eurjchem-119 427 85     SPACE eurjchem-119 427 86 orbital orbital ADJ eurjchem-119 427 87     SPACE eurjchem-119 427 88 symmetry symmetry NOUN eurjchem-119 427 89     SPACE eurjchem-119 427 90 conservation conservation NOUN eurjchem-119 427 91     SPACE eurjchem-119 427 92 rules rule NOUN eurjchem-119 427 93     SPACE eurjchem-119 427 94 by by ADP eurjchem-119 427 95     SPACE eurjchem-119 427 96 woodward woodward NOUN eurjchem-119 427 97     SPACE eurjchem-119 427 98 and and CCONJ eurjchem-119 427 99     SPACE eurjchem-119 427 100 hoffman hoffman NOUN eurjchem-119 427 101     SPACE eurjchem-119 428 1 [ [ X eurjchem-119 428 2 170 170 NUM eurjchem-119 428 3 ] ] PUNCT eurjchem-119 428 4 . . PUNCT eurjchem-119 428 5     SPACE eurjchem-119 428 6 their their PRON eurjchem-119 428 7     SPACE eurjchem-119 428 8 pioneering pioneer VERB eurjchem-119 428 9     SPACE eurjchem-119 428 10 work work NOUN eurjchem-119 428 11     SPACE eurjchem-119 428 12 pointed point VERB eurjchem-119 428 13     SPACE eurjchem-119 428 14 out out ADP eurjchem-119 428 15     SPACE eurjchem-119 428 16 that that PRON eurjchem-119 428 17     SPACE eurjchem-119 428 18 in in ADP eurjchem-119 428 19     SPACE eurjchem-119 428 20 order order NOUN eurjchem-119 428 21     SPACE eurjchem-119 428 22 for for ADP eurjchem-119 428 23     SPACE eurjchem-119 428 24 the the DET eurjchem-119 428 25     SPACE eurjchem-119 428 26 ht→chd ht→chd NOUN eurjchem-119 428 27     SPACE eurjchem-119 428 28 transition transition NOUN eurjchem-119 428 29     SPACE eurjchem-119 428 30 to to PART eurjchem-119 428 31     SPACE eurjchem-119 428 32 have have VERB eurjchem-119 428 33     SPACE eurjchem-119 428 34 a a DET eurjchem-119 428 35     SPACE eurjchem-119 428 36 low low ADJ eurjchem-119 428 37     SPACE eurjchem-119 428 38 activation activation NOUN eurjchem-119 428 39     SPACE eurjchem-119 428 40 barrier barrier NOUN eurjchem-119 428 41     SPACE eurjchem-119 428 42 in in ADP eurjchem-119 428 43     SPACE eurjchem-119 428 44 the the DET eurjchem-119 428 45     SPACE eurjchem-119 428 46 ground ground NOUN eurjchem-119 428 47     SPACE eurjchem-119 428 48 state state NOUN eurjchem-119 428 49     SPACE eurjchem-119 428 50 ( ( PUNCT eurjchem-119 428 51 be be AUX eurjchem-119 428 52     SPACE eurjchem-119 428 53 thermally thermally ADV eurjchem-119 428 54     SPACE eurjchem-119 428 55 allowed allow VERB eurjchem-119 428 56 ) ) PUNCT eurjchem-119 428 57 , , PUNCT eurjchem-119 428 58     SPACE eurjchem-119 428 59 the the DET eurjchem-119 428 60     SPACE eurjchem-119 428 61 homo homo NOUN eurjchem-119 428 62     SPACE eurjchem-119 428 63 should should AUX eurjchem-119 428 64     SPACE eurjchem-119 428 65 have have AUX eurjchem-119 428 66     SPACE eurjchem-119 428 67 bonding bond VERB eurjchem-119 428 68     SPACE eurjchem-119 428 69 character character NOUN eurjchem-119 428 70     SPACE eurjchem-119 428 71 with with ADP eurjchem-119 428 72     SPACE eurjchem-119 428 73 respect respect NOUN eurjchem-119 428 74     SPACE eurjchem-119 428 75 to to ADP eurjchem-119 428 76     SPACE eurjchem-119 428 77 the the DET eurjchem-119 428 78     SPACE eurjchem-119 428 79 c1 c1 NOUN eurjchem-119 428 80 – – PUNCT eurjchem-119 428 81 c6 c6 PROPN eurjchem-119 428 82     SPACE eurjchem-119 428 83 interaction interaction NOUN eurjchem-119 428 84 , , PUNCT eurjchem-119 428 85     SPACE eurjchem-119 428 86 closing close VERB eurjchem-119 428 87     SPACE eurjchem-119 428 88 the the DET eurjchem-119 428 89     SPACE eurjchem-119 428 90 ring ring NOUN eurjchem-119 428 91 . . PUNCT eurjchem-119 428 92     SPACE eurjchem-119 428 93 this this DET eurjchem-119 428 94     SPACE eurjchem-119 428 95 condition condition NOUN eurjchem-119 428 96     SPACE eurjchem-119 428 97 is be AUX eurjchem-119 428 98     SPACE eurjchem-119 428 99 satisfied satisfied ADJ eurjchem-119 428 100     SPACE eurjchem-119 428 101 when when SCONJ eurjchem-119 428 102     SPACE eurjchem-119 428 103 homo homo NOUN eurjchem-119 428 104     SPACE eurjchem-119 428 105 lobes lobe NOUN eurjchem-119 428 106     SPACE eurjchem-119 428 107 localized localize VERB eurjchem-119 428 108     SPACE eurjchem-119 428 109 on on ADP eurjchem-119 428 110     SPACE eurjchem-119 428 111 c1 c1 NOUN eurjchem-119 428 112     SPACE eurjchem-119 428 113 and and CCONJ eurjchem-119 428 114     SPACE eurjchem-119 428 115 c6 c6 PROPN eurjchem-119 428 116     SPACE eurjchem-119 428 117 atoms atom NOUN eurjchem-119 428 118     SPACE eurjchem-119 428 119 overlap overlap NOUN eurjchem-119 428 120     SPACE eurjchem-119 428 121 in in ADP eurjchem-119 428 122     SPACE eurjchem-119 428 123 phase phase NOUN eurjchem-119 428 124     SPACE eurjchem-119 428 125 during during ADP eurjchem-119 428 126     SPACE eurjchem-119 428 127 disrotatory disrotatory PROPN eurjchem-119 428 128     SPACE eurjchem-119 428 129 motion motion NOUN eurjchem-119 428 130     SPACE eurjchem-119 428 131 of of ADP eurjchem-119 428 132     SPACE eurjchem-119 428 133 the the DET eurjchem-119 428 134     SPACE eurjchem-119 428 135 terminal terminal NOUN eurjchem-119 428 136     SPACE eurjchem-119 428 137 ch2 ch2 PROPN eurjchem-119 428 138     SPACE eurjchem-119 428 139 groups group NOUN eurjchem-119 428 140 . . PUNCT eurjchem-119 428 141     SPACE eurjchem-119 429 1 thus thus ADV eurjchem-119 429 2 , , PUNCT eurjchem-119 429 3     SPACE eurjchem-119 429 4 the the DET eurjchem-119 429 5     SPACE eurjchem-119 429 6 homo homo NOUN eurjchem-119 429 7     SPACE eurjchem-119 429 8 symmetry symmetry NOUN eurjchem-119 429 9     SPACE eurjchem-119 429 10 controls control NOUN eurjchem-119 429 11     SPACE eurjchem-119 429 12 stereochemistry stereochemistry NOUN eurjchem-119 429 13     SPACE eurjchem-119 429 14 of of ADP eurjchem-119 429 15     SPACE eurjchem-119 429 16 the the DET eurjchem-119 429 17     SPACE eurjchem-119 429 18 thermal thermal ADJ eurjchem-119 429 19     SPACE eurjchem-119 429 20 reaction reaction NOUN eurjchem-119 429 21     SPACE eurjchem-119 429 22 product product NOUN eurjchem-119 429 23     SPACE eurjchem-119 429 24 when when SCONJ eurjchem-119 429 25     SPACE eurjchem-119 429 26 substituents substituent NOUN eurjchem-119 429 27     SPACE eurjchem-119 429 28 are be AUX eurjchem-119 429 29     SPACE eurjchem-119 429 30 present present ADJ eurjchem-119 429 31 . . PUNCT eurjchem-119 429 32     SPACE eurjchem-119 430 1 promotion promotion NOUN eurjchem-119 430 2     SPACE eurjchem-119 430 3 of of ADP eurjchem-119 430 4     SPACE eurjchem-119 430 5 electron electron NOUN eurjchem-119 430 6     SPACE eurjchem-119 430 7 to to ADP eurjchem-119 430 8     SPACE eurjchem-119 430 9 lumo lumo NOUN eurjchem-119 430 10     SPACE eurjchem-119 430 11 in in ADP eurjchem-119 430 12     SPACE eurjchem-119 430 13 the the DET eurjchem-119 430 14     SPACE eurjchem-119 430 15 photoactivated photoactivate VERB eurjchem-119 430 16     SPACE eurjchem-119 430 17 process process NOUN eurjchem-119 430 18     SPACE eurjchem-119 430 19 inverses inverse VERB eurjchem-119 430 20     SPACE eurjchem-119 430 21 symmetry symmetry NOUN eurjchem-119 430 22     SPACE eurjchem-119 430 23 of of ADP eurjchem-119 430 24     SPACE eurjchem-119 430 25 the the DET eurjchem-119 430 26     SPACE eurjchem-119 430 27 wave wave NOUN eurjchem-119 430 28     SPACE eurjchem-119 430 29 function function NOUN eurjchem-119 430 30 . . PUNCT eurjchem-119 430 31     SPACE eurjchem-119 431 1 in in ADP eurjchem-119 431 2     SPACE eurjchem-119 431 3 this this DET eurjchem-119 431 4     SPACE eurjchem-119 431 5 case case NOUN eurjchem-119 431 6     SPACE eurjchem-119 431 7 conrotatory conrotatory NOUN eurjchem-119 431 8     SPACE eurjchem-119 431 9 motion motion NOUN eurjchem-119 431 10     SPACE eurjchem-119 431 11 of of ADP eurjchem-119 431 12     SPACE eurjchem-119 431 13 ht ht NOUN eurjchem-119 431 14     SPACE eurjchem-119 431 15 ( ( PUNCT eurjchem-119 431 16 or or CCONJ eurjchem-119 431 17     SPACE eurjchem-119 431 18 chd chd NOUN eurjchem-119 431 19     SPACE eurjchem-119 431 20 in in ADP eurjchem-119 431 21     SPACE eurjchem-119 431 22 cycloreversion cycloreversion NOUN eurjchem-119 431 23     SPACE eurjchem-119 431 24 reaction reaction NOUN eurjchem-119 431 25 ) ) PUNCT eurjchem-119 431 26     SPACE eurjchem-119 431 27 is be AUX eurjchem-119 431 28     SPACE eurjchem-119 431 29 necessary necessary ADJ eurjchem-119 431 30     SPACE eurjchem-119 431 31 for for ADP eurjchem-119 431 32     SPACE eurjchem-119 431 33 lobes lobe NOUN eurjchem-119 431 34     SPACE eurjchem-119 431 35 on on ADP eurjchem-119 431 36     SPACE eurjchem-119 431 37 c1 c1 NOUN eurjchem-119 431 38     SPACE eurjchem-119 431 39 and and CCONJ eurjchem-119 431 40     SPACE eurjchem-119 431 41 c6 c6 PROPN eurjchem-119 431 42     SPACE eurjchem-119 431 43 atoms atom NOUN eurjchem-119 431 44     SPACE eurjchem-119 431 45 to to PART eurjchem-119 431 46     SPACE eurjchem-119 431 47 overlap overlap VERB eurjchem-119 431 48     SPACE eurjchem-119 431 49 in‐phase in‐phase NOUN eurjchem-119 431 50     SPACE eurjchem-119 431 51 ( ( PUNCT eurjchem-119 431 52 figure figure NOUN eurjchem-119 431 53     SPACE eurjchem-119 431 54 5 5 NUM eurjchem-119 431 55 ) ) PUNCT eurjchem-119 431 56     SPACE eurjchem-119 431 57 and and CCONJ eurjchem-119 431 58     SPACE eurjchem-119 431 59 create create VERB eurjchem-119 431 60     SPACE eurjchem-119 431 61 no no DET eurjchem-119 431 62     SPACE eurjchem-119 431 63 potential potential ADJ eurjchem-119 431 64     SPACE eurjchem-119 431 65 barrier barrier NOUN eurjchem-119 431 66     SPACE eurjchem-119 431 67 along along ADP eurjchem-119 431 68     SPACE eurjchem-119 431 69 the the DET eurjchem-119 431 70     SPACE eurjchem-119 431 71 reaction reaction NOUN eurjchem-119 431 72     SPACE eurjchem-119 431 73 pathway pathway NOUN eurjchem-119 431 74 , , PUNCT eurjchem-119 431 75     SPACE eurjchem-119 431 76 making make VERB eurjchem-119 431 77     SPACE eurjchem-119 431 78 the the DET eurjchem-119 431 79     SPACE eurjchem-119 431 80 reaction reaction NOUN eurjchem-119 431 81     SPACE eurjchem-119 431 82 photochemically photochemically ADV eurjchem-119 431 83     SPACE eurjchem-119 431 84 allowed allow VERB eurjchem-119 431 85 . . PUNCT eurjchem-119 431 86     SPACE eurjchem-119 431 87 longuet‐higgins longuet‐higgin NOUN eurjchem-119 431 88     SPACE eurjchem-119 431 89 and and CCONJ eurjchem-119 431 90     SPACE eurjchem-119 431 91 abrahamson abrahamson NOUN eurjchem-119 431 92     SPACE eurjchem-119 431 93 reformulated reformulate VERB eurjchem-119 431 94     SPACE eurjchem-119 431 95 the the DET eurjchem-119 431 96     SPACE eurjchem-119 431 97 rule rule NOUN eurjchem-119 431 98     SPACE eurjchem-119 431 99 in in ADP eurjchem-119 431 100     SPACE eurjchem-119 431 101 terms term NOUN eurjchem-119 431 102     SPACE eurjchem-119 431 103 of of ADP eurjchem-119 431 104     SPACE eurjchem-119 431 105 state state NOUN eurjchem-119 431 106     SPACE eurjchem-119 431 107 correlation correlation NOUN eurjchem-119 431 108     SPACE eurjchem-119 431 109 diagrams diagram NOUN eurjchem-119 431 110     SPACE eurjchem-119 432 1 [ [ X eurjchem-119 432 2 171 171 NUM eurjchem-119 432 3 ] ] SYM eurjchem-119 432 4     SPACE eurjchem-119 432 5 ( ( PUNCT eurjchem-119 432 6 figure figure NOUN eurjchem-119 432 7     SPACE eurjchem-119 432 8 5 5 NUM eurjchem-119 432 9 , , PUNCT eurjchem-119 432 10     SPACE eurjchem-119 432 11 center center NOUN eurjchem-119 432 12 ) ) PUNCT eurjchem-119 432 13 . . PUNCT eurjchem-119 432 14     SPACE eurjchem-119 433 1 these these DET eurjchem-119 433 2     SPACE eurjchem-119 433 3 diagrams diagram NOUN eurjchem-119 433 4     SPACE eurjchem-119 433 5 consider consider VERB eurjchem-119 433 6     SPACE eurjchem-119 433 7 three three NUM eurjchem-119 433 8     SPACE eurjchem-119 433 9 electronic electronic ADJ eurjchem-119 433 10     SPACE eurjchem-119 433 11 states state NOUN eurjchem-119 433 12     SPACE eurjchem-119 433 13 of of ADP eurjchem-119 433 14     SPACE eurjchem-119 433 15 the the DET eurjchem-119 433 16     SPACE eurjchem-119 433 17 ht ht PROPN eurjchem-119 433 18 / / SYM eurjchem-119 433 19 chd chd PROPN eurjchem-119 433 20     SPACE eurjchem-119 433 21 system system NOUN eurjchem-119 433 22 , , PUNCT eurjchem-119 433 23     SPACE eurjchem-119 433 24 classified classify VERB eurjchem-119 433 25     SPACE eurjchem-119 433 26 as as ADP eurjchem-119 433 27     SPACE eurjchem-119 433 28 symmetric symmetric NOUN eurjchem-119 433 29     SPACE eurjchem-119 433 30 ( ( PUNCT eurjchem-119 433 31 1a 1a NOUN eurjchem-119 433 32 , , PUNCT eurjchem-119 433 33     SPACE eurjchem-119 433 34 2a 2a NUM eurjchem-119 433 35 ) ) PUNCT eurjchem-119 433 36     SPACE eurjchem-119 433 37 or or CCONJ eurjchem-119 433 38     SPACE eurjchem-119 433 39 antisymmetric antisymmetric VERB eurjchem-119 433 40     SPACE eurjchem-119 433 41 ( ( PUNCT eurjchem-119 433 42 1b 1b NUM eurjchem-119 433 43 ) ) PUNCT eurjchem-119 433 44     SPACE eurjchem-119 433 45 with with ADP eurjchem-119 433 46     SPACE eurjchem-119 433 47 respect respect NOUN eurjchem-119 433 48     SPACE eurjchem-119 433 49 to to ADP eurjchem-119 433 50     SPACE eurjchem-119 433 51 the the DET eurjchem-119 433 52     SPACE eurjchem-119 433 53 axis axis NOUN eurjchem-119 433 54     SPACE eurjchem-119 433 55 c2 c2 PROPN eurjchem-119 433 56 , , PUNCT eurjchem-119 433 57     SPACE eurjchem-119 433 58 conserved conserve VERB eurjchem-119 433 59     SPACE eurjchem-119 433 60 along along ADP eurjchem-119 433 61     SPACE eurjchem-119 433 62 the the DET eurjchem-119 433 63     SPACE eurjchem-119 433 64 conrotatory conrotatory NOUN eurjchem-119 433 65     SPACE eurjchem-119 433 66 cyclization cyclization NOUN eurjchem-119 433 67     SPACE eurjchem-119 433 68 pathway pathway NOUN eurjchem-119 433 69 . . PUNCT eurjchem-119 433 70     SPACE eurjchem-119 434 1 state state NOUN eurjchem-119 434 2     SPACE eurjchem-119 434 3 2a 2a NUM eurjchem-119 434 4     SPACE eurjchem-119 434 5 is be AUX eurjchem-119 434 6     SPACE eurjchem-119 434 7 the the DET eurjchem-119 434 8     SPACE eurjchem-119 434 9 doubly doubly ADV eurjchem-119 434 10     SPACE eurjchem-119 434 11 excited excited ADJ eurjchem-119 434 12     SPACE eurjchem-119 434 13 state state NOUN eurjchem-119 434 14     SPACE eurjchem-119 434 15 of of ADP eurjchem-119 434 16     SPACE eurjchem-119 434 17 the the DET eurjchem-119 434 18     SPACE eurjchem-119 434 19 reactant reactant NOUN eurjchem-119 434 20     SPACE eurjchem-119 434 21 ( ( PUNCT eurjchem-119 434 22 2 2 NUM eurjchem-119 434 23     SPACE eurjchem-119 434 24 electrons electron NOUN eurjchem-119 434 25     SPACE eurjchem-119 434 26 on on ADP eurjchem-119 434 27     SPACE eurjchem-119 434 28 lumo lumo NOUN eurjchem-119 434 29 , , PUNCT eurjchem-119 434 30     SPACE eurjchem-119 434 31 0 0 NUM eurjchem-119 434 32     SPACE eurjchem-119 434 33 electrons electron NOUN eurjchem-119 434 34     SPACE eurjchem-119 434 35 on on ADP eurjchem-119 434 36     SPACE eurjchem-119 434 37 homo homo NOUN eurjchem-119 434 38 ) ) PUNCT eurjchem-119 434 39 . . PUNCT eurjchem-119 434 40     SPACE eurjchem-119 435 1 it it PRON eurjchem-119 435 2     SPACE eurjchem-119 435 3 correlates correlate VERB eurjchem-119 435 4     SPACE eurjchem-119 435 5 with with ADP eurjchem-119 435 6     SPACE eurjchem-119 435 7 the the DET eurjchem-119 435 8     SPACE eurjchem-119 435 9 ground ground NOUN eurjchem-119 435 10     SPACE eurjchem-119 435 11 state state NOUN eurjchem-119 435 12     SPACE eurjchem-119 435 13 of of ADP eurjchem-119 435 14     SPACE eurjchem-119 435 15 the the DET eurjchem-119 435 16     SPACE eurjchem-119 435 17 product product NOUN eurjchem-119 435 18 , , PUNCT eurjchem-119 435 19     SPACE eurjchem-119 435 20 which which PRON eurjchem-119 435 21     SPACE eurjchem-119 435 22 has have VERB eurjchem-119 435 23     SPACE eurjchem-119 435 24 the the DET eurjchem-119 435 25     SPACE eurjchem-119 435 26 same same ADJ eurjchem-119 435 27     SPACE eurjchem-119 435 28 symmetry symmetry NOUN eurjchem-119 435 29     SPACE eurjchem-119 435 30 ( ( PUNCT eurjchem-119 435 31 1a 1a NUM eurjchem-119 435 32 ) ) PUNCT eurjchem-119 435 33 , , PUNCT eurjchem-119 435 34     SPACE eurjchem-119 435 35 while while SCONJ eurjchem-119 435 36     SPACE eurjchem-119 435 37 the the DET eurjchem-119 435 38     SPACE eurjchem-119 435 39 singly singly ADV eurjchem-119 435 40     SPACE eurjchem-119 435 41 excited excited ADJ eurjchem-119 435 42     SPACE eurjchem-119 435 43 state state NOUN eurjchem-119 435 44     SPACE eurjchem-119 435 45 of of ADP eurjchem-119 435 46     SPACE eurjchem-119 435 47 the the DET eurjchem-119 435 48     SPACE eurjchem-119 435 49 reactant reactant NOUN eurjchem-119 435 50     SPACE eurjchem-119 435 51 ( ( PUNCT eurjchem-119 435 52 1b 1b NUM eurjchem-119 435 53 ) ) PUNCT eurjchem-119 435 54     SPACE eurjchem-119 435 55 correlates correlate VERB eurjchem-119 435 56     SPACE eurjchem-119 435 57 with with ADP eurjchem-119 435 58     SPACE eurjchem-119 435 59 the the DET eurjchem-119 435 60     SPACE eurjchem-119 435 61 singly singly ADV eurjchem-119 435 62     SPACE eurjchem-119 435 63 excited excited ADJ eurjchem-119 435 64     SPACE eurjchem-119 435 65 state state NOUN eurjchem-119 435 66     SPACE eurjchem-119 435 67 of of ADP eurjchem-119 435 68     SPACE eurjchem-119 435 69 the the DET eurjchem-119 435 70     SPACE eurjchem-119 435 71 product product NOUN eurjchem-119 435 72     SPACE eurjchem-119 435 73 ( ( PUNCT eurjchem-119 435 74 homo homo NOUN eurjchem-119 435 75     SPACE eurjchem-119 435 76 and and CCONJ eurjchem-119 435 77     SPACE eurjchem-119 435 78 lumo lumo NOUN eurjchem-119 435 79     SPACE eurjchem-119 435 80 occupied occupy VERB eurjchem-119 435 81     SPACE eurjchem-119 435 82 with with ADP eurjchem-119 435 83     SPACE eurjchem-119 435 84 1 1 NUM eurjchem-119 435 85     SPACE eurjchem-119 435 86 electron electron NOUN eurjchem-119 435 87     SPACE eurjchem-119 435 88 each each PRON eurjchem-119 435 89 ) ) PUNCT eurjchem-119 435 90 . . PUNCT eurjchem-119 435 91     SPACE eurjchem-119 436 1 it it PRON eurjchem-119 436 2     SPACE eurjchem-119 436 3 is be AUX eurjchem-119 436 4     SPACE eurjchem-119 436 5 important important ADJ eurjchem-119 436 6     SPACE eurjchem-119 436 7 to to PART eurjchem-119 436 8     SPACE eurjchem-119 436 9 note note VERB eurjchem-119 436 10     SPACE eurjchem-119 436 11 that that SCONJ eurjchem-119 436 12     SPACE eurjchem-119 436 13 selection selection NOUN eurjchem-119 436 14     SPACE eurjchem-119 436 15 rules rule NOUN eurjchem-119 436 16     SPACE eurjchem-119 436 17 allow allow VERB eurjchem-119 436 18     SPACE eurjchem-119 436 19 1a→1b 1a→1b NUM eurjchem-119 436 20     SPACE eurjchem-119 436 21 transitions transition NOUN eurjchem-119 436 22     SPACE eurjchem-119 436 23 in in ADP eurjchem-119 436 24     SPACE eurjchem-119 436 25 the the DET eurjchem-119 436 26     SPACE eurjchem-119 436 27 1pa 1pa NOUN eurjchem-119 436 28     SPACE eurjchem-119 436 29 regime regime NOUN eurjchem-119 436 30 , , PUNCT eurjchem-119 436 31     SPACE eurjchem-119 436 32 and and CCONJ eurjchem-119 436 33     SPACE eurjchem-119 436 34 the the DET eurjchem-119 436 35     SPACE eurjchem-119 436 36 1a→2a 1a→2a NUM eurjchem-119 436 37     SPACE eurjchem-119 436 38 transition transition NOUN eurjchem-119 436 39     SPACE eurjchem-119 436 40 in in ADP eurjchem-119 436 41     SPACE eurjchem-119 436 42 the the DET eurjchem-119 436 43     SPACE eurjchem-119 436 44 2pa 2pa ADJ eurjchem-119 436 45     SPACE eurjchem-119 436 46 regime regime NOUN eurjchem-119 436 47 . . PUNCT eurjchem-119 436 48     SPACE eurjchem-119 436 49 along along ADP eurjchem-119 436 50     SPACE eurjchem-119 436 51 the the DET eurjchem-119 436 52     SPACE eurjchem-119 436 53 reaction reaction NOUN eurjchem-119 436 54     SPACE eurjchem-119 436 55 pathway pathway NOUN eurjchem-119 436 56     SPACE eurjchem-119 436 57 1a 1a PRON eurjchem-119 436 58     SPACE eurjchem-119 436 59 raises raise VERB eurjchem-119 436 60 , , PUNCT eurjchem-119 436 61     SPACE eurjchem-119 436 62 and and CCONJ eurjchem-119 436 63     SPACE eurjchem-119 436 64 2a 2a NUM eurjchem-119 436 65     SPACE eurjchem-119 436 66 drops drop VERB eurjchem-119 436 67     SPACE eurjchem-119 436 68 in in ADP eurjchem-119 436 69     SPACE eurjchem-119 436 70 energy energy NOUN eurjchem-119 436 71 . . PUNCT eurjchem-119 436 72     SPACE eurjchem-119 437 1 when when SCONJ eurjchem-119 437 2     SPACE eurjchem-119 437 3 approaching approach VERB eurjchem-119 437 4     SPACE eurjchem-119 437 5 degeneracy degeneracy NOUN eurjchem-119 437 6 , , PUNCT eurjchem-119 437 7     SPACE eurjchem-119 437 8 1a 1a NOUN eurjchem-119 437 9     SPACE eurjchem-119 437 10 and and CCONJ eurjchem-119 437 11     SPACE eurjchem-119 437 12 2a 2a NUM eurjchem-119 437 13     SPACE eurjchem-119 437 14 mix mix NOUN eurjchem-119 437 15     SPACE eurjchem-119 437 16 to to PART eurjchem-119 437 17     SPACE eurjchem-119 437 18 form form VERB eurjchem-119 437 19     SPACE eurjchem-119 437 20 an an DET eurjchem-119 437 21     SPACE eurjchem-119 437 22 avoided avoided ADJ eurjchem-119 437 23     SPACE eurjchem-119 437 24 crossing crossing NOUN eurjchem-119 437 25 . . PUNCT eurjchem-119 437 26     SPACE eurjchem-119 437 27 this this DET eurjchem-119 437 28     SPACE eurjchem-119 437 29 region region NOUN eurjchem-119 437 30     SPACE eurjchem-119 437 31 forms form VERB eurjchem-119 437 32     SPACE eurjchem-119 437 33 a a DET eurjchem-119 437 34     SPACE eurjchem-119 437 35 potential potential ADJ eurjchem-119 437 36     SPACE eurjchem-119 437 37 barrier barrier NOUN eurjchem-119 437 38     SPACE eurjchem-119 437 39 on on ADP eurjchem-119 437 40     SPACE eurjchem-119 437 41 the the DET eurjchem-119 437 42     SPACE eurjchem-119 437 43 ground ground NOUN eurjchem-119 437 44     SPACE eurjchem-119 437 45 state state NOUN eurjchem-119 437 46     SPACE eurjchem-119 437 47 surface surface NOUN eurjchem-119 437 48 , , PUNCT eurjchem-119 437 49     SPACE eurjchem-119 437 50 and and CCONJ eurjchem-119 437 51     SPACE eurjchem-119 437 52 the the DET eurjchem-119 437 53     SPACE eurjchem-119 437 54 so‐called so‐calle VERB eurjchem-119 437 55     SPACE eurjchem-119 437 56 pericyclic pericyclic NOUN eurjchem-119 437 57     SPACE eurjchem-119 437 58 minimum minimum NOUN eurjchem-119 437 59     SPACE eurjchem-119 437 60 on on ADP eurjchem-119 437 61     SPACE eurjchem-119 437 62 the the DET eurjchem-119 437 63     SPACE eurjchem-119 437 64 doubly doubly ADV eurjchem-119 437 65     SPACE eurjchem-119 437 66 excited excited ADJ eurjchem-119 437 67     SPACE eurjchem-119 437 68 state state NOUN eurjchem-119 437 69     SPACE eurjchem-119 437 70 ( ( PUNCT eurjchem-119 437 71 2a 2a NUM eurjchem-119 437 72 ) ) PUNCT eurjchem-119 437 73     SPACE eurjchem-119 437 74 surface surface NOUN eurjchem-119 437 75 . . PUNCT eurjchem-119 437 76     SPACE eurjchem-119 438 1 even even ADV eurjchem-119 438 2     SPACE eurjchem-119 438 3 though though SCONJ eurjchem-119 438 4     SPACE eurjchem-119 438 5 energy energy NOUN eurjchem-119 438 6     SPACE eurjchem-119 438 7 diagrams diagram NOUN eurjchem-119 438 8     SPACE eurjchem-119 438 9 are be AUX eurjchem-119 438 10     SPACE eurjchem-119 438 11 drawn draw VERB eurjchem-119 438 12     SPACE eurjchem-119 438 13 along along ADP eurjchem-119 438 14     SPACE eurjchem-119 438 15 the the DET eurjchem-119 438 16     SPACE eurjchem-119 438 17 c2‐symmetric c2‐symmetric NUM eurjchem-119 438 18     SPACE eurjchem-119 438 19 coordinate coordinate NOUN eurjchem-119 438 20     SPACE eurjchem-119 438 21 and and CCONJ eurjchem-119 438 22     SPACE eurjchem-119 438 23 clearly clearly ADV eurjchem-119 438 24     SPACE eurjchem-119 438 25 present present ADJ eurjchem-119 438 26     SPACE eurjchem-119 438 27 an an DET eurjchem-119 438 28     SPACE eurjchem-119 438 29 oversimplification oversimplification NOUN eurjchem-119 438 30 , , PUNCT eurjchem-119 438 31     SPACE eurjchem-119 438 32 qualitative qualitative NOUN eurjchem-119 438 33     SPACE eurjchem-119 438 34 diagrams diagram NOUN eurjchem-119 438 35     SPACE eurjchem-119 438 36 based base VERB eurjchem-119 438 37     SPACE eurjchem-119 438 38 on on ADP eurjchem-119 438 39     SPACE eurjchem-119 438 40 semiempirical semiempirical ADJ eurjchem-119 438 41     SPACE eurjchem-119 438 42 molecular molecular ADJ eurjchem-119 438 43     SPACE eurjchem-119 438 44 orbital orbital ADJ eurjchem-119 438 45     SPACE eurjchem-119 438 46 calculations calculation NOUN eurjchem-119 438 47     SPACE eurjchem-119 438 48 served serve VERB eurjchem-119 438 49     SPACE eurjchem-119 438 50 as as ADP eurjchem-119 438 51     SPACE eurjchem-119 438 52 a a DET eurjchem-119 438 53     SPACE eurjchem-119 438 54 useful useful ADJ eurjchem-119 438 55     SPACE eurjchem-119 438 56 guidance guidance NOUN eurjchem-119 438 57     SPACE eurjchem-119 438 58 for for ADP eurjchem-119 438 59     SPACE eurjchem-119 438 60 the the DET eurjchem-119 438 61     SPACE eurjchem-119 438 62 rational rational ADJ eurjchem-119 438 63     SPACE eurjchem-119 438 64 design design NOUN eurjchem-119 438 65     SPACE eurjchem-119 438 66 of of ADP eurjchem-119 438 67     SPACE eurjchem-119 438 68 thermally thermally ADV eurjchem-119 438 69     SPACE eurjchem-119 438 70 irreversible irreversible ADJ eurjchem-119 438 71     SPACE eurjchem-119 438 72 photochromic photochromic ADJ eurjchem-119 438 73     SPACE eurjchem-119 438 74 molecules molecule NOUN eurjchem-119 438 75     SPACE eurjchem-119 439 1 [ [ X eurjchem-119 439 2 5 5 NUM eurjchem-119 439 3 ] ] PUNCT eurjchem-119 439 4 . . PUNCT eurjchem-119 439 5     SPACE eurjchem-119 439 6 it it PRON eurjchem-119 439 7     SPACE eurjchem-119 439 8 is be AUX eurjchem-119 439 9     SPACE eurjchem-119 439 10 worth worth ADJ eurjchem-119 439 11     SPACE eurjchem-119 439 12 noting note VERB eurjchem-119 439 13     SPACE eurjchem-119 439 14 that that SCONJ eurjchem-119 439 15     SPACE eurjchem-119 439 16 σ σ NOUN eurjchem-119 439 17     SPACE eurjchem-119 439 18 and and CCONJ eurjchem-119 439 19     SPACE eurjchem-119 439 20 σ σ PROPN eurjchem-119 439 21 * * NOUN eurjchem-119 439 22     SPACE eurjchem-119 439 23 orbitals orbital NOUN eurjchem-119 439 24     SPACE eurjchem-119 439 25 of of ADP eurjchem-119 439 26     SPACE eurjchem-119 439 27 chd chd PROPN eurjchem-119 439 28 , , PUNCT eurjchem-119 439 29     SPACE eurjchem-119 439 30 involved involve VERB eurjchem-119 439 31     SPACE eurjchem-119 439 32 in in ADP eurjchem-119 439 33     SPACE eurjchem-119 439 34 the the DET eurjchem-119 439 35     SPACE eurjchem-119 439 36 bond bond NOUN eurjchem-119 439 37     SPACE eurjchem-119 439 38 breaking break VERB eurjchem-119 439 39     SPACE eurjchem-119 439 40 process process NOUN eurjchem-119 439 41     SPACE eurjchem-119 439 42 ( ( PUNCT eurjchem-119 439 43 figure figure NOUN eurjchem-119 439 44     SPACE eurjchem-119 439 45 5 5 NUM eurjchem-119 439 46 ) ) PUNCT eurjchem-119 439 47 , , PUNCT eurjchem-119 439 48     SPACE eurjchem-119 439 49 are be AUX eurjchem-119 439 50     SPACE eurjchem-119 439 51 not not PART eurjchem-119 439 52     SPACE eurjchem-119 439 53 frontier frontier NOUN eurjchem-119 439 54     SPACE eurjchem-119 439 55 orbitals orbital NOUN eurjchem-119 439 56     SPACE eurjchem-119 439 57 ( ( PUNCT eurjchem-119 439 58 homo homo NOUN eurjchem-119 439 59     SPACE eurjchem-119 439 60 and and CCONJ eurjchem-119 439 61     SPACE eurjchem-119 439 62 lumo lumo NOUN eurjchem-119 439 63 ) ) PUNCT eurjchem-119 439 64 , , PUNCT eurjchem-119 439 65     SPACE eurjchem-119 439 66 unless unless SCONJ eurjchem-119 439 67     SPACE eurjchem-119 439 68 the the DET eurjchem-119 439 69     SPACE eurjchem-119 439 70 bond bond NOUN eurjchem-119 439 71     SPACE eurjchem-119 439 72 is be AUX eurjchem-119 439 73     SPACE eurjchem-119 439 74 elongated elongate VERB eurjchem-119 439 75     SPACE eurjchem-119 439 76 enough enough ADV eurjchem-119 439 77 . . PUNCT eurjchem-119 439 78     SPACE eurjchem-119 440 1 as as SCONJ eurjchem-119 440 2     SPACE eurjchem-119 440 3 was be AUX eurjchem-119 440 4     SPACE eurjchem-119 440 5 stressed stress VERB eurjchem-119 440 6     SPACE eurjchem-119 440 7 by by ADP eurjchem-119 440 8     SPACE eurjchem-119 440 9 michl michl VERB eurjchem-119 440 10     SPACE eurjchem-119 441 1 [ [ X eurjchem-119 441 2 172 172 NUM eurjchem-119 441 3 ] ] PUNCT eurjchem-119 441 4 , , PUNCT eurjchem-119 441 5     SPACE eurjchem-119 441 6 the the DET eurjchem-119 441 7     SPACE eurjchem-119 441 8 photochemical photochemical ADJ eurjchem-119 441 9     SPACE eurjchem-119 441 10 transformations transformation NOUN eurjchem-119 441 11     SPACE eurjchem-119 441 12 are be AUX eurjchem-119 441 13     SPACE eurjchem-119 441 14 controlled control VERB eurjchem-119 441 15     SPACE eurjchem-119 441 16 by by ADP eurjchem-119 441 17     SPACE eurjchem-119 441 18 essential essential ADJ eurjchem-119 441 19     SPACE eurjchem-119 441 20 orbitals orbital NOUN eurjchem-119 441 21 , , PUNCT eurjchem-119 441 22     SPACE eurjchem-119 441 23 which which PRON eurjchem-119 441 24     SPACE eurjchem-119 441 25 often often ADV eurjchem-119 441 26     SPACE eurjchem-119 441 27 do do AUX eurjchem-119 441 28     SPACE eurjchem-119 441 29 not not PART eurjchem-119 441 30     SPACE eurjchem-119 441 31 coincide coincide NOUN eurjchem-119 441 32     SPACE eurjchem-119 441 33 with with ADP eurjchem-119 441 34     SPACE eurjchem-119 441 35 frontier frontier NOUN eurjchem-119 441 36     SPACE eurjchem-119 441 37 orbitals orbital NOUN eurjchem-119 441 38 . . PUNCT eurjchem-119 441 39     SPACE eurjchem-119 442 1 this this PRON eurjchem-119 442 2     SPACE eurjchem-119 442 3 means mean VERB eurjchem-119 442 4     SPACE eurjchem-119 442 5 that that SCONJ eurjchem-119 442 6     SPACE eurjchem-119 442 7 the the DET eurjchem-119 442 8     SPACE eurjchem-119 442 9 photochemically photochemically ADV eurjchem-119 442 10     SPACE eurjchem-119 442 11 excited excited ADJ eurjchem-119 442 12     SPACE eurjchem-119 442 13 state state NOUN eurjchem-119 442 14     SPACE eurjchem-119 442 15 ( ( PUNCT eurjchem-119 442 16 usually usually ADV eurjchem-119 442 17     SPACE eurjchem-119 442 18 the the DET eurjchem-119 442 19     SPACE eurjchem-119 442 20 lowest low ADJ eurjchem-119 442 21     SPACE eurjchem-119 442 22 singlet singlet NOUN eurjchem-119 442 23     SPACE eurjchem-119 442 24 state state NOUN eurjchem-119 442 25     SPACE eurjchem-119 442 26 of of ADP eurjchem-119 442 27     SPACE eurjchem-119 442 28 essentially essentially ADV eurjchem-119 442 29     SPACE eurjchem-119 442 30 homo→lumo homo→lumo ADJ eurjchem-119 442 31     SPACE eurjchem-119 442 32 character character NOUN eurjchem-119 442 33 ) ) PUNCT eurjchem-119 442 34     SPACE eurjchem-119 442 35 may may AUX eurjchem-119 442 36     SPACE eurjchem-119 442 37 increase increase VERB eurjchem-119 442 38     SPACE eurjchem-119 442 39 in in ADP eurjchem-119 442 40     SPACE eurjchem-119 442 41 energy energy NOUN eurjchem-119 442 42     SPACE eurjchem-119 442 43 along along ADP eurjchem-119 442 44     SPACE eurjchem-119 442 45 the the DET eurjchem-119 442 46     SPACE eurjchem-119 442 47 reaction reaction NOUN eurjchem-119 442 48     SPACE eurjchem-119 442 49 pathway pathway NOUN eurjchem-119 442 50     SPACE eurjchem-119 442 51 before before SCONJ eurjchem-119 442 52     SPACE eurjchem-119 442 53 it it PRON eurjchem-119 442 54     SPACE eurjchem-119 442 55 can can AUX eurjchem-119 442 56     SPACE eurjchem-119 442 57 proceed proceed VERB eurjchem-119 442 58     SPACE eurjchem-119 442 59 down down ADP eurjchem-119 442 60     SPACE eurjchem-119 442 61 to to ADP eurjchem-119 442 62     SPACE eurjchem-119 442 63 the the DET eurjchem-119 442 64     SPACE eurjchem-119 442 65 pericyclic pericyclic NOUN eurjchem-119 442 66     SPACE eurjchem-119 442 67 minimum minimum NOUN eurjchem-119 442 68 . . PUNCT eurjchem-119 442 69     SPACE eurjchem-119 443 1 this this PRON eurjchem-119 443 2     SPACE eurjchem-119 443 3 may may AUX eurjchem-119 443 4     SPACE eurjchem-119 443 5 lead lead VERB eurjchem-119 443 6     SPACE eurjchem-119 443 7 to to ADP eurjchem-119 443 8     SPACE eurjchem-119 443 9 an an DET eurjchem-119 443 10     SPACE eurjchem-119 443 11 activation activation NOUN eurjchem-119 443 12     SPACE eurjchem-119 443 13 barrier barrier NOUN eurjchem-119 443 14     SPACE eurjchem-119 443 15 which which PRON eurjchem-119 443 16     SPACE eurjchem-119 443 17 will will AUX eurjchem-119 443 18     SPACE eurjchem-119 443 19 slow slow VERB eurjchem-119 443 20     SPACE eurjchem-119 443 21 down down ADV eurjchem-119 443 22     SPACE eurjchem-119 443 23 or or CCONJ eurjchem-119 443 24     SPACE eurjchem-119 443 25 prohibit prohibit VERB eurjchem-119 443 26     SPACE eurjchem-119 443 27 the the DET eurjchem-119 443 28     SPACE eurjchem-119 443 29 photochemical photochemical ADJ eurjchem-119 443 30     SPACE eurjchem-119 443 31 process process NOUN eurjchem-119 443 32 . . PUNCT eurjchem-119 443 33     SPACE eurjchem-119 443 34 thus thus ADV eurjchem-119 443 35 , , PUNCT eurjchem-119 443 36     SPACE eurjchem-119 443 37 even even ADV eurjchem-119 443 38     SPACE eurjchem-119 443 39 simple simple ADJ eurjchem-119 443 40     SPACE eurjchem-119 443 41 orbital orbital ADJ eurjchem-119 443 42     SPACE eurjchem-119 443 43 considerations consideration NOUN eurjchem-119 443 44     SPACE eurjchem-119 443 45 can can AUX eurjchem-119 443 46     SPACE eurjchem-119 443 47 be be AUX eurjchem-119 443 48     SPACE eurjchem-119 443 49 used use VERB eurjchem-119 443 50     SPACE eurjchem-119 443 51 for for ADP eurjchem-119 443 52     SPACE eurjchem-119 443 53 semiquantitative semiquantitative ADJ eurjchem-119 443 54     SPACE eurjchem-119 443 55 prediction prediction NOUN eurjchem-119 443 56     SPACE eurjchem-119 443 57 of of ADP eurjchem-119 443 58     SPACE eurjchem-119 443 59 the the DET eurjchem-119 443 60     SPACE eurjchem-119 443 61 photochemical photochemical NOUN eurjchem-119 443 62     SPACE eurjchem-119 443 63 kinetics kinetic NOUN eurjchem-119 443 64 . . PUNCT eurjchem-119 443 65     SPACE eurjchem-119 444 1 more more ADV eurjchem-119 444 2     SPACE eurjchem-119 444 3 accurate accurate ADJ eurjchem-119 444 4     SPACE eurjchem-119 444 5 quantitative quantitative ADJ eurjchem-119 444 6     SPACE eurjchem-119 444 7 calculations calculation NOUN eurjchem-119 444 8 , , PUNCT eurjchem-119 444 9     SPACE eurjchem-119 444 10 on on ADP eurjchem-119 444 11     SPACE eurjchem-119 444 12 the the DET eurjchem-119 444 13     SPACE eurjchem-119 444 14 other other ADJ eurjchem-119 444 15     SPACE eurjchem-119 444 16 hand hand NOUN eurjchem-119 444 17 , , PUNCT eurjchem-119 444 18     SPACE eurjchem-119 444 19 involve involve AUX eurjchem-119 444 20     SPACE eurjchem-119 444 21 plotting plot VERB eurjchem-119 444 22     SPACE eurjchem-119 444 23 realistic realistic ADJ eurjchem-119 444 24     SPACE eurjchem-119 444 25 potential potential ADJ eurjchem-119 444 26     SPACE eurjchem-119 444 27 energy energy NOUN eurjchem-119 444 28     SPACE eurjchem-119 444 29 surfaces surface NOUN eurjchem-119 444 30     SPACE eurjchem-119 444 31 ( ( PUNCT eurjchem-119 444 32 pes pe NOUN eurjchem-119 444 33 ) ) PUNCT eurjchem-119 444 34 , , PUNCT eurjchem-119 444 35     SPACE eurjchem-119 444 36 which which PRON eurjchem-119 444 37     SPACE eurjchem-119 444 38 until until SCONJ eurjchem-119 444 39     SPACE eurjchem-119 444 40 recently recently ADV eurjchem-119 444 41     SPACE eurjchem-119 444 42 required require VERB eurjchem-119 444 43     SPACE eurjchem-119 444 44 the the DET eurjchem-119 444 45     SPACE eurjchem-119 444 46 use use NOUN eurjchem-119 444 47     SPACE eurjchem-119 444 48 of of ADP eurjchem-119 444 49     SPACE eurjchem-119 444 50 ab ab PROPN eurjchem-119 444 51     SPACE eurjchem-119 444 52 initio initio NOUN eurjchem-119 444 53     SPACE eurjchem-119 444 54 multireference‐based multireference‐base VERB eurjchem-119 444 55     SPACE eurjchem-119 444 56 quantum quantum NOUN eurjchem-119 444 57     SPACE eurjchem-119 444 58 chemistry chemistry NOUN eurjchem-119 444 59     SPACE eurjchem-119 444 60 methods method NOUN eurjchem-119 444 61 . . PUNCT eurjchem-119 444 62     SPACE eurjchem-119 445 1 pioneering pioneer VERB eurjchem-119 445 2     SPACE eurjchem-119 445 3 cas cas PROPN eurjchem-119 445 4     SPACE eurjchem-119 445 5 study study NOUN eurjchem-119 445 6     SPACE eurjchem-119 445 7 of of ADP eurjchem-119 445 8     SPACE eurjchem-119 445 9 ht ht PROPN eurjchem-119 445 10 / / SYM eurjchem-119 445 11 chd chd PROPN eurjchem-119 445 12     SPACE eurjchem-119 445 13 system system NOUN eurjchem-119 445 14     SPACE eurjchem-119 445 15 was be AUX eurjchem-119 445 16     SPACE eurjchem-119 445 17 published publish VERB eurjchem-119 445 18     SPACE eurjchem-119 445 19 by by ADP eurjchem-119 445 20     SPACE eurjchem-119 445 21 robb robb NOUN eurjchem-119 445 22 , , PUNCT eurjchem-119 445 23     SPACE eurjchem-119 445 24 olivucci olivucci NOUN eurjchem-119 445 25     SPACE eurjchem-119 445 26 et et PROPN eurjchem-119 445 27     SPACE eurjchem-119 445 28 al al PROPN eurjchem-119 445 29 . . PROPN eurjchem-119 445 30     SPACE eurjchem-119 446 1 [ [ X eurjchem-119 446 2 173‐175 173‐175 NUM eurjchem-119 446 3 ] ] X eurjchem-119 446 4 . . PUNCT eurjchem-119 446 5     SPACE eurjchem-119 447 1 they they PRON eurjchem-119 447 2     SPACE eurjchem-119 447 3 found find VERB eurjchem-119 447 4     SPACE eurjchem-119 447 5 that that SCONJ eurjchem-119 447 6     SPACE eurjchem-119 447 7 2a 2a NUM eurjchem-119 447 8     SPACE eurjchem-119 447 9 and and CCONJ eurjchem-119 447 10     SPACE eurjchem-119 447 11 1a 1a NOUN eurjchem-119 447 12     SPACE eurjchem-119 447 13 surfaces surface NOUN eurjchem-119 447 14     SPACE eurjchem-119 447 15 touch touch NOUN eurjchem-119 447 16     SPACE eurjchem-119 447 17 at at ADP eurjchem-119 447 18     SPACE eurjchem-119 447 19 a a DET eurjchem-119 447 20     SPACE eurjchem-119 447 21 molecular molecular ADJ eurjchem-119 447 22     SPACE eurjchem-119 447 23 conformation conformation NOUN eurjchem-119 447 24     SPACE eurjchem-119 447 25 of of ADP eurjchem-119 447 26     SPACE eurjchem-119 447 27 tetraradical tetraradical ADJ eurjchem-119 447 28     SPACE eurjchem-119 447 29 character character NOUN eurjchem-119 447 30 , , PUNCT eurjchem-119 447 31     SPACE eurjchem-119 447 32 located locate VERB eurjchem-119 447 33     SPACE eurjchem-119 447 34 away away ADV eurjchem-119 447 35     SPACE eurjchem-119 447 36 from from ADP eurjchem-119 447 37     SPACE eurjchem-119 447 38 the the DET eurjchem-119 447 39     SPACE eurjchem-119 447 40 c2‐symmetric c2‐symmetric NUM eurjchem-119 447 41     SPACE eurjchem-119 447 42 coordinate coordinate NOUN eurjchem-119 447 43 , , PUNCT eurjchem-119 447 44     SPACE eurjchem-119 447 45 and and CCONJ eurjchem-119 447 46     SPACE eurjchem-119 447 47 including include VERB eurjchem-119 447 48     SPACE eurjchem-119 447 49 partial partial ADJ eurjchem-119 447 50     SPACE eurjchem-119 447 51 bonds bond NOUN eurjchem-119 447 52     SPACE eurjchem-119 447 53 c1 c1 NOUN eurjchem-119 447 54 … … SYM eurjchem-119 447 55 c6 c6 PROPN eurjchem-119 447 56     SPACE eurjchem-119 447 57 and and CCONJ eurjchem-119 447 58     SPACE eurjchem-119 447 59 c2 c2 PROPN eurjchem-119 447 60 … … SYM eurjchem-119 447 61 c6 c6 PROPN eurjchem-119 447 62 . . PUNCT eurjchem-119 447 63     SPACE eurjchem-119 448 1 they they PRON eurjchem-119 448 2     SPACE eurjchem-119 448 3 also also ADV eurjchem-119 448 4     SPACE eurjchem-119 448 5 found find VERB eurjchem-119 448 6     SPACE eurjchem-119 448 7 that that SCONJ eurjchem-119 448 8     SPACE eurjchem-119 448 9 account account NOUN eurjchem-119 448 10     SPACE eurjchem-119 448 11 for for ADP eurjchem-119 448 12     SPACE eurjchem-119 448 13 dynamic dynamic ADJ eurjchem-119 448 14     SPACE eurjchem-119 448 15 electron electron NOUN eurjchem-119 448 16     SPACE eurjchem-119 448 17 correlation correlation NOUN eurjchem-119 448 18     SPACE eurjchem-119 448 19 is be AUX eurjchem-119 448 20     SPACE eurjchem-119 448 21 essential essential ADJ eurjchem-119 448 22     SPACE eurjchem-119 448 23 to to PART eurjchem-119 448 24     SPACE eurjchem-119 448 25 correctly correctly ADV eurjchem-119 448 26     SPACE eurjchem-119 448 27 predict predict VERB eurjchem-119 448 28     SPACE eurjchem-119 448 29 relative relative ADJ eurjchem-119 448 30     SPACE eurjchem-119 448 31 energies energy NOUN eurjchem-119 448 32     SPACE eurjchem-119 448 33 of of ADP eurjchem-119 448 34     SPACE eurjchem-119 448 35 1b 1b NUM eurjchem-119 448 36     SPACE eurjchem-119 448 37 and and CCONJ eurjchem-119 448 38     SPACE eurjchem-119 448 39 2a 2a NUM eurjchem-119 448 40     SPACE eurjchem-119 448 41 states state NOUN eurjchem-119 448 42 . . PUNCT eurjchem-119 448 43     SPACE eurjchem-119 448 44 despite despite SCONJ eurjchem-119 448 45     SPACE eurjchem-119 448 46 the the DET eurjchem-119 448 47     SPACE eurjchem-119 448 48 fact fact NOUN eurjchem-119 448 49     SPACE eurjchem-119 448 50 that that SCONJ eurjchem-119 448 51     SPACE eurjchem-119 448 52 2a/1a 2a/1a NUM eurjchem-119 448 53     SPACE eurjchem-119 448 54 and and CCONJ eurjchem-119 448 55     SPACE eurjchem-119 448 56 1b/2a 1b/2a NUM eurjchem-119 448 57     SPACE eurjchem-119 448 58 conical conical NOUN eurjchem-119 448 59     SPACE eurjchem-119 448 60 intersections intersection NOUN eurjchem-119 448 61     SPACE eurjchem-119 448 62 complicate complicate VERB eurjchem-119 448 63     SPACE eurjchem-119 448 64 the the DET eurjchem-119 448 65     SPACE eurjchem-119 448 66 energy energy NOUN eurjchem-119 448 67     SPACE eurjchem-119 448 68 landscape landscape NOUN eurjchem-119 448 69     SPACE eurjchem-119 448 70 by by ADP eurjchem-119 448 71     SPACE eurjchem-119 448 72 adding add VERB eurjchem-119 448 73     SPACE eurjchem-119 448 74 an an DET eurjchem-119 448 75     SPACE eurjchem-119 448 76 extra extra ADJ eurjchem-119 448 77     SPACE eurjchem-119 448 78 dimension dimension NOUN eurjchem-119 448 79 , , PUNCT eurjchem-119 448 80     SPACE eurjchem-119 448 81 qualitative qualitative NOUN eurjchem-119 448 82     SPACE eurjchem-119 448 83 interpretation interpretation NOUN eurjchem-119 448 84     SPACE eurjchem-119 448 85 given give VERB eurjchem-119 448 86     SPACE eurjchem-119 448 87 by by ADP eurjchem-119 448 88     SPACE eurjchem-119 448 89 the the DET eurjchem-119 448 90     SPACE eurjchem-119 448 91 state state NOUN eurjchem-119 448 92     SPACE eurjchem-119 448 93 correlation correlation NOUN eurjchem-119 448 94     SPACE eurjchem-119 448 95 diagram diagram NOUN eurjchem-119 448 96     SPACE eurjchem-119 448 97 along along ADP eurjchem-119 448 98     SPACE eurjchem-119 448 99 the the DET eurjchem-119 448 100     SPACE eurjchem-119 448 101 symmetric symmetric ADJ eurjchem-119 448 102     SPACE eurjchem-119 448 103 coordinate coordinate NOUN eurjchem-119 448 104     SPACE eurjchem-119 448 105 still still ADV eurjchem-119 448 106     SPACE eurjchem-119 448 107 holds hold VERB eurjchem-119 448 108 . . PUNCT eurjchem-119 448 109     SPACE eurjchem-119 449 1 it it PRON eurjchem-119 449 2     SPACE eurjchem-119 449 3 was be AUX eurjchem-119 449 4     SPACE eurjchem-119 449 5 further far ADV eurjchem-119 449 6     SPACE eurjchem-119 449 7 confirmed confirm VERB eurjchem-119 449 8     SPACE eurjchem-119 449 9 at at ADP eurjchem-119 449 10     SPACE eurjchem-119 449 11 the the DET eurjchem-119 449 12     SPACE eurjchem-119 449 13 high high ADJ eurjchem-119 449 14     SPACE eurjchem-119 449 15 level level NOUN eurjchem-119 449 16     SPACE eurjchem-119 449 17 ( ( PUNCT eurjchem-119 449 18 cas cas PROPN eurjchem-119 449 19     SPACE eurjchem-119 449 20 second second ADJ eurjchem-119 449 21     SPACE eurjchem-119 449 22 order order NOUN eurjchem-119 449 23     SPACE eurjchem-119 449 24 perturbation perturbation NOUN eurjchem-119 449 25     SPACE eurjchem-119 449 26 theory theory NOUN eurjchem-119 449 27     SPACE eurjchem-119 449 28 and and CCONJ eurjchem-119 449 29     SPACE eurjchem-119 449 30 multireference multireference NOUN eurjchem-119 449 31     SPACE eurjchem-119 449 32 configuration configuration NOUN eurjchem-119 449 33     SPACE eurjchem-119 449 34 interaction interaction NOUN eurjchem-119 449 35 ) ) PUNCT eurjchem-119 449 36     SPACE eurjchem-119 449 37 by by ADP eurjchem-119 449 38     SPACE eurjchem-119 449 39 building build VERB eurjchem-119 449 40     SPACE eurjchem-119 449 41 ab ab PROPN eurjchem-119 449 42     SPACE eurjchem-119 449 43 initio initio NOUN eurjchem-119 449 44     SPACE eurjchem-119 449 45 pes pes PROPN eurjchem-119 449 46     SPACE eurjchem-119 449 47 and and CCONJ eurjchem-119 449 48     SPACE eurjchem-119 449 49 performing perform VERB eurjchem-119 449 50     SPACE eurjchem-119 449 51 two‐ two‐ PROPN eurjchem-119 449 52 dimensional dimensional ADJ eurjchem-119 449 53     SPACE eurjchem-119 449 54 quantum quantum NOUN eurjchem-119 449 55     SPACE eurjchem-119 449 56 dynamics dynamic NOUN eurjchem-119 449 57     SPACE eurjchem-119 450 1 [ [ X eurjchem-119 450 2 176,177 176,177 NUM eurjchem-119 450 3 ] ] PUNCT eurjchem-119 450 4     SPACE eurjchem-119 450 5 on on ADP eurjchem-119 450 6     SPACE eurjchem-119 450 7 this this DET eurjchem-119 450 8     SPACE eurjchem-119 450 9 pes pe NOUN eurjchem-119 450 10 . . PUNCT eurjchem-119 450 11     SPACE eurjchem-119 450 12 a a DET eurjchem-119 450 13     SPACE eurjchem-119 450 14 barrierless barrierless NOUN eurjchem-119 450 15     SPACE eurjchem-119 450 16 descent descent NOUN eurjchem-119 450 17     SPACE eurjchem-119 450 18 on on ADP eurjchem-119 450 19     SPACE eurjchem-119 450 20 the the DET eurjchem-119 450 21     SPACE eurjchem-119 450 22 excited excited ADJ eurjchem-119 450 23     SPACE eurjchem-119 450 24 state state NOUN eurjchem-119 450 25     SPACE eurjchem-119 450 26 pes pe NOUN eurjchem-119 450 27     SPACE eurjchem-119 450 28 was be AUX eurjchem-119 450 29     SPACE eurjchem-119 450 30 found find VERB eurjchem-119 450 31     SPACE eurjchem-119 450 32 to to PART eurjchem-119 450 33     SPACE eurjchem-119 450 34 determine determine VERB eurjchem-119 450 35     SPACE eurjchem-119 450 36 ultrafast ultrafast ADJ eurjchem-119 450 37     SPACE eurjchem-119 450 38 photoconversion photoconversion NOUN eurjchem-119 450 39     SPACE eurjchem-119 450 40 between between ADP eurjchem-119 450 41     SPACE eurjchem-119 450 42 chd chd NOUN eurjchem-119 450 43     SPACE eurjchem-119 450 44 and and CCONJ eurjchem-119 450 45     SPACE eurjchem-119 450 46 ht ht PROPN eurjchem-119 450 47 , , PUNCT eurjchem-119 450 48     SPACE eurjchem-119 450 49 and and CCONJ eurjchem-119 450 50     SPACE eurjchem-119 450 51 masunov masunov NOUN eurjchem-119 450 52     SPACE eurjchem-119 450 53 and and CCONJ eurjchem-119 450 54     SPACE eurjchem-119 450 55 mikhailov mikhailov PROPN eurjchem-119 450 56     SPACE eurjchem-119 450 57 / / SYM eurjchem-119 450 58     SPACE eurjchem-119 450 59 european european ADJ eurjchem-119 450 60     SPACE eurjchem-119 450 61 journal journal NOUN eurjchem-119 450 62     SPACE eurjchem-119 450 63 of of ADP eurjchem-119 450 64     SPACE eurjchem-119 450 65 chemistry chemistry NOUN eurjchem-119 450 66     SPACE eurjchem-119 450 67 1 1 NUM eurjchem-119 450 68     SPACE eurjchem-119 450 69 ( ( PUNCT eurjchem-119 450 70 2 2 NUM eurjchem-119 450 71 ) ) PUNCT eurjchem-119 450 72     SPACE eurjchem-119 450 73 ( ( PUNCT eurjchem-119 450 74 2010 2010 NUM eurjchem-119 450 75 ) ) PUNCT eurjchem-119 450 76     SPACE eurjchem-119 450 77 142­161 142­161 NUM eurjchem-119 450 78     SPACE eurjchem-119 450 79 155 155 NUM eurjchem-119 450 80     SPACE eurjchem-119 450 81 the the DET eurjchem-119 450 82     SPACE eurjchem-119 450 83 quantum quantum NOUN eurjchem-119 450 84     SPACE eurjchem-119 450 85 yield yield NOUN eurjchem-119 450 86     SPACE eurjchem-119 450 87 of of ADP eurjchem-119 450 88     SPACE eurjchem-119 450 89 this this DET eurjchem-119 450 90     SPACE eurjchem-119 450 91 process process NOUN eurjchem-119 450 92     SPACE eurjchem-119 450 93 was be AUX eurjchem-119 450 94     SPACE eurjchem-119 450 95 primarily primarily ADV eurjchem-119 450 96     SPACE eurjchem-119 450 97 determined determine VERB eurjchem-119 450 98     SPACE eurjchem-119 450 99 by by ADP eurjchem-119 450 100     SPACE eurjchem-119 450 101 the the DET eurjchem-119 450 102     SPACE eurjchem-119 450 103 location location NOUN eurjchem-119 450 104     SPACE eurjchem-119 450 105 of of ADP eurjchem-119 450 106     SPACE eurjchem-119 450 107 2a/1a 2a/1a NUM eurjchem-119 450 108     SPACE eurjchem-119 450 109 cix cix PROPN eurjchem-119 450 110 . . PROPN eurjchem-119 450 111             SPACE eurjchem-119 450 112 figure figure NOUN eurjchem-119 450 113     SPACE eurjchem-119 450 114 5 5 NUM eurjchem-119 450 115 . . PUNCT eurjchem-119 450 116     SPACE eurjchem-119 450 117 orbital orbital ADJ eurjchem-119 450 118     SPACE eurjchem-119 450 119 ( ( PUNCT eurjchem-119 450 120 top top NOUN eurjchem-119 450 121 ) ) PUNCT eurjchem-119 450 122     SPACE eurjchem-119 450 123 and and CCONJ eurjchem-119 450 124     SPACE eurjchem-119 450 125 state state NOUN eurjchem-119 450 126     SPACE eurjchem-119 450 127 ( ( PUNCT eurjchem-119 450 128 center center NOUN eurjchem-119 450 129 ) ) PUNCT eurjchem-119 450 130     SPACE eurjchem-119 450 131 correlation correlation NOUN eurjchem-119 450 132     SPACE eurjchem-119 450 133 diagrams diagram NOUN eurjchem-119 450 134     SPACE eurjchem-119 450 135 for for ADP eurjchem-119 450 136     SPACE eurjchem-119 450 137 photointiated photointiate VERB eurjchem-119 450 138     SPACE eurjchem-119 450 139 electrocyclic electrocyclic ADJ eurjchem-119 450 140     SPACE eurjchem-119 450 141 conversion conversion NOUN eurjchem-119 450 142     SPACE eurjchem-119 450 143 of of ADP eurjchem-119 450 144     SPACE eurjchem-119 450 145 chd chd NOUN eurjchem-119 450 146     SPACE eurjchem-119 450 147 to to ADP eurjchem-119 450 148     SPACE eurjchem-119 450 149 ht ht PROPN eurjchem-119 450 150     SPACE eurjchem-119 450 151 ( ( PUNCT eurjchem-119 450 152 bottom bottom NOUN eurjchem-119 450 153 ) ) PUNCT eurjchem-119 450 154 . . PUNCT eurjchem-119 450 155     SPACE eurjchem-119 451 1 lines line NOUN eurjchem-119 451 2     SPACE eurjchem-119 451 3 connect connect VERB eurjchem-119 451 4     SPACE eurjchem-119 451 5 the the DET eurjchem-119 451 6     SPACE eurjchem-119 451 7 orbitals orbital NOUN eurjchem-119 451 8     SPACE eurjchem-119 451 9 as as SCONJ eurjchem-119 451 10     SPACE eurjchem-119 451 11 they they PRON eurjchem-119 451 12     SPACE eurjchem-119 451 13 continuously continuously ADV eurjchem-119 451 14     SPACE eurjchem-119 451 15 transform transform VERB eurjchem-119 451 16     SPACE eurjchem-119 451 17 along along ADP eurjchem-119 451 18     SPACE eurjchem-119 451 19 the the DET eurjchem-119 451 20     SPACE eurjchem-119 451 21 c2‐symmetric c2‐symmetric NUM eurjchem-119 451 22     SPACE eurjchem-119 451 23 reaction reaction NOUN eurjchem-119 451 24     SPACE eurjchem-119 451 25 path path NOUN eurjchem-119 451 26 . . PUNCT eurjchem-119 451 27     SPACE eurjchem-119 452 1 different different ADJ eurjchem-119 452 2     SPACE eurjchem-119 452 3 orbital orbital ADJ eurjchem-119 452 4     SPACE eurjchem-119 452 5 occupations occupation NOUN eurjchem-119 452 6     SPACE eurjchem-119 452 7 give give VERB eurjchem-119 452 8     SPACE eurjchem-119 452 9 rise rise NOUN eurjchem-119 452 10     SPACE eurjchem-119 452 11 to to ADP eurjchem-119 452 12     SPACE eurjchem-119 452 13 different different ADJ eurjchem-119 452 14     SPACE eurjchem-119 452 15 electronic electronic ADJ eurjchem-119 452 16     SPACE eurjchem-119 452 17 states state NOUN eurjchem-119 452 18 . . PUNCT eurjchem-119 452 19     SPACE eurjchem-119 453 1 the the DET eurjchem-119 453 2     SPACE eurjchem-119 453 3 doubly doubly ADV eurjchem-119 453 4     SPACE eurjchem-119 453 5 excited excited ADJ eurjchem-119 453 6     SPACE eurjchem-119 453 7 state state NOUN eurjchem-119 453 8     SPACE eurjchem-119 453 9 2a 2a NUM eurjchem-119 453 10     SPACE eurjchem-119 453 11 of of ADP eurjchem-119 453 12     SPACE eurjchem-119 453 13 chd chd PROPN eurjchem-119 453 14     SPACE eurjchem-119 453 15 correlates correlate VERB eurjchem-119 453 16     SPACE eurjchem-119 453 17 with with ADP eurjchem-119 453 18     SPACE eurjchem-119 453 19 the the DET eurjchem-119 453 20     SPACE eurjchem-119 453 21 ground ground NOUN eurjchem-119 453 22     SPACE eurjchem-119 453 23 state state NOUN eurjchem-119 453 24     SPACE eurjchem-119 453 25 of of ADP eurjchem-119 453 26     SPACE eurjchem-119 453 27 ht ht NOUN eurjchem-119 453 28     SPACE eurjchem-119 453 29 and and CCONJ eurjchem-119 453 30     SPACE eurjchem-119 453 31 vice vice NOUN eurjchem-119 453 32     SPACE eurjchem-119 453 33 versa versa ADV eurjchem-119 453 34 ; ; PUNCT eurjchem-119 453 35     SPACE eurjchem-119 453 36 when when SCONJ eurjchem-119 453 37     SPACE eurjchem-119 453 38 their their PRON eurjchem-119 453 39     SPACE eurjchem-119 453 40 energies energy NOUN eurjchem-119 453 41     SPACE eurjchem-119 453 42 approach approach NOUN eurjchem-119 453 43     SPACE eurjchem-119 453 44 each each DET eurjchem-119 453 45     SPACE eurjchem-119 453 46 pother pother NOUN eurjchem-119 453 47 , , PUNCT eurjchem-119 453 48     SPACE eurjchem-119 453 49 the the DET eurjchem-119 453 50     SPACE eurjchem-119 453 51 states state NOUN eurjchem-119 453 52     SPACE eurjchem-119 453 53 strongly strongly ADV eurjchem-119 453 54     SPACE eurjchem-119 453 55 mix mix NOUN eurjchem-119 453 56     SPACE eurjchem-119 453 57 and and CCONJ eurjchem-119 453 58     SPACE eurjchem-119 453 59 avoid avoid VERB eurjchem-119 453 60     SPACE eurjchem-119 453 61 crossing crossing NOUN eurjchem-119 453 62 ; ; PUNCT eurjchem-119 453 63     SPACE eurjchem-119 453 64 a a DET eurjchem-119 453 65     SPACE eurjchem-119 453 66 true true ADJ eurjchem-119 453 67     SPACE eurjchem-119 453 68 cix cix PROPN eurjchem-119 453 69     SPACE eurjchem-119 453 70 occurs occur VERB eurjchem-119 453 71     SPACE eurjchem-119 453 72 away away ADV eurjchem-119 453 73     SPACE eurjchem-119 453 74 from from ADP eurjchem-119 453 75     SPACE eurjchem-119 453 76 symmetric symmetric ADJ eurjchem-119 453 77     SPACE eurjchem-119 453 78 coordinate coordinate NOUN eurjchem-119 453 79 . . PUNCT eurjchem-119 453 80         SPACE eurjchem-119 454 1 relaxed relaxed ADJ eurjchem-119 454 2     SPACE eurjchem-119 454 3 potential potential ADJ eurjchem-119 454 4     SPACE eurjchem-119 454 5 energy energy NOUN eurjchem-119 454 6     SPACE eurjchem-119 454 7 scans scan NOUN eurjchem-119 454 8     SPACE eurjchem-119 454 9 obtained obtain VERB eurjchem-119 454 10     SPACE eurjchem-119 454 11 in in ADP eurjchem-119 454 12     SPACE eurjchem-119 454 13 this this DET eurjchem-119 454 14     SPACE eurjchem-119 454 15 study study NOUN eurjchem-119 454 16     SPACE eurjchem-119 454 17 are be AUX eurjchem-119 454 18     SPACE eurjchem-119 454 19 plotted plot VERB eurjchem-119 454 20     SPACE eurjchem-119 454 21 in in ADP eurjchem-119 454 22     SPACE eurjchem-119 454 23 figure figure NOUN eurjchem-119 454 24     SPACE eurjchem-119 454 25 6 6 NUM eurjchem-119 454 26 . . PUNCT eurjchem-119 454 27     SPACE eurjchem-119 454 28 they they PRON eurjchem-119 454 29     SPACE eurjchem-119 454 30 are be AUX eurjchem-119 454 31     SPACE eurjchem-119 454 32 in in ADP eurjchem-119 454 33     SPACE eurjchem-119 454 34 good good ADJ eurjchem-119 454 35     SPACE eurjchem-119 454 36 agreement agreement NOUN eurjchem-119 454 37     SPACE eurjchem-119 454 38 with with ADP eurjchem-119 454 39     SPACE eurjchem-119 454 40 high high ADJ eurjchem-119 454 41     SPACE eurjchem-119 454 42 level level NOUN eurjchem-119 454 43     SPACE eurjchem-119 454 44 ab ab PROPN eurjchem-119 454 45     SPACE eurjchem-119 454 46 initio initio NOUN eurjchem-119 454 47     SPACE eurjchem-119 454 48 results result NOUN eurjchem-119 454 49 . . PUNCT eurjchem-119 454 50     SPACE eurjchem-119 455 1 as as ADP eurjchem-119 455 2     SPACE eurjchem-119 455 3 the the DET eurjchem-119 455 4     SPACE eurjchem-119 455 5 c1 c1 NOUN eurjchem-119 455 6 … … SYM eurjchem-119 455 7 c6 c6 PROPN eurjchem-119 455 8     SPACE eurjchem-119 455 9 reaction reaction NOUN eurjchem-119 455 10     SPACE eurjchem-119 455 11 coordinate coordinate NOUN eurjchem-119 455 12     SPACE eurjchem-119 455 13 contracts contract NOUN eurjchem-119 455 14     SPACE eurjchem-119 455 15 from from ADP eurjchem-119 455 16     SPACE eurjchem-119 455 17 non‐bonding non‐bonding NUM eurjchem-119 455 18     SPACE eurjchem-119 455 19 distance distance NOUN eurjchem-119 455 20     SPACE eurjchem-119 455 21 to to ADP eurjchem-119 455 22     SPACE eurjchem-119 455 23 the the DET eurjchem-119 455 24     SPACE eurjchem-119 455 25 normal normal ADJ eurjchem-119 455 26     SPACE eurjchem-119 455 27 covalent covalent NOUN eurjchem-119 455 28     SPACE eurjchem-119 455 29 bond bond NOUN eurjchem-119 455 30 , , PUNCT eurjchem-119 455 31     SPACE eurjchem-119 455 32 the the DET eurjchem-119 455 33     SPACE eurjchem-119 455 34 bright bright ADJ eurjchem-119 455 35     SPACE eurjchem-119 455 36 1b 1b NUM eurjchem-119 455 37     SPACE eurjchem-119 455 38 state state NOUN eurjchem-119 455 39     SPACE eurjchem-119 455 40 ( ( PUNCT eurjchem-119 455 41 characterized characterize VERB eurjchem-119 455 42     SPACE eurjchem-119 455 43 by by ADP eurjchem-119 455 44     SPACE eurjchem-119 455 45 a a DET eurjchem-119 455 46     SPACE eurjchem-119 455 47 large large ADJ eurjchem-119 455 48     SPACE eurjchem-119 455 49 transition transition NOUN eurjchem-119 455 50     SPACE eurjchem-119 455 51 dipole dipole NOUN eurjchem-119 455 52     SPACE eurjchem-119 455 53 from from ADP eurjchem-119 455 54     SPACE eurjchem-119 455 55 the the DET eurjchem-119 455 56     SPACE eurjchem-119 455 57 ground ground NOUN eurjchem-119 455 58     SPACE eurjchem-119 455 59 state state NOUN eurjchem-119 455 60 ) ) PUNCT eurjchem-119 455 61 , , PUNCT eurjchem-119 455 62     SPACE eurjchem-119 455 63 is be AUX eurjchem-119 455 64     SPACE eurjchem-119 455 65 being be AUX eurjchem-119 455 66     SPACE eurjchem-119 455 67 monotonically monotonically ADV eurjchem-119 455 68     SPACE eurjchem-119 455 69 stabilized stabilize VERB eurjchem-119 455 70     SPACE eurjchem-119 455 71 in in ADP eurjchem-119 455 72     SPACE eurjchem-119 455 73 energy energy NOUN eurjchem-119 455 74 , , PUNCT eurjchem-119 455 75     SPACE eurjchem-119 455 76 starting start VERB eurjchem-119 455 77     SPACE eurjchem-119 455 78 descent descent NOUN eurjchem-119 455 79     SPACE eurjchem-119 455 80 to to ADP eurjchem-119 455 81     SPACE eurjchem-119 455 82 the the DET eurjchem-119 455 83     SPACE eurjchem-119 455 84 pericyclic pericyclic NOUN eurjchem-119 455 85     SPACE eurjchem-119 455 86 minimum minimum NOUN eurjchem-119 455 87 . . PUNCT eurjchem-119 455 88     SPACE eurjchem-119 455 89 at at ADP eurjchem-119 455 90     SPACE eurjchem-119 455 91 the the DET eurjchem-119 455 92     SPACE eurjchem-119 455 93 same same ADJ eurjchem-119 455 94     SPACE eurjchem-119 455 95 time time NOUN eurjchem-119 455 96     SPACE eurjchem-119 455 97 the the DET eurjchem-119 455 98     SPACE eurjchem-119 455 99 dark dark NOUN eurjchem-119 455 100     SPACE eurjchem-119 455 101 2a 2a NUM eurjchem-119 455 102     SPACE eurjchem-119 455 103 state state NOUN eurjchem-119 455 104     SPACE eurjchem-119 455 105 ( ( PUNCT eurjchem-119 455 106 with with ADP eurjchem-119 455 107     SPACE eurjchem-119 455 108 a a DET eurjchem-119 455 109     SPACE eurjchem-119 455 110 negligibly negligibly ADV eurjchem-119 455 111     SPACE eurjchem-119 455 112 small small ADJ eurjchem-119 455 113     SPACE eurjchem-119 455 114 transition transition NOUN eurjchem-119 455 115     SPACE eurjchem-119 455 116 dipole dipole NOUN eurjchem-119 455 117     SPACE eurjchem-119 455 118 from from ADP eurjchem-119 455 119     SPACE eurjchem-119 455 120 the the DET eurjchem-119 455 121     SPACE eurjchem-119 455 122 ground ground NOUN eurjchem-119 455 123     SPACE eurjchem-119 455 124 state state NOUN eurjchem-119 455 125 ) ) PUNCT eurjchem-119 455 126     SPACE eurjchem-119 455 127 is be AUX eurjchem-119 455 128     SPACE eurjchem-119 455 129 being be AUX eurjchem-119 455 130     SPACE eurjchem-119 455 131 stabilized stabilize VERB eurjchem-119 455 132     SPACE eurjchem-119 455 133 even even ADV eurjchem-119 455 134     SPACE eurjchem-119 455 135 faster fast ADV eurjchem-119 455 136 , , PUNCT eurjchem-119 455 137     SPACE eurjchem-119 455 138 crosses cross VERB eurjchem-119 455 139     SPACE eurjchem-119 455 140 the the DET eurjchem-119 455 141     SPACE eurjchem-119 455 142 1b 1b NUM eurjchem-119 455 143     SPACE eurjchem-119 455 144 state state NOUN eurjchem-119 455 145     SPACE eurjchem-119 455 146 surface surface NOUN eurjchem-119 455 147 , , PUNCT eurjchem-119 455 148     SPACE eurjchem-119 455 149 and and CCONJ eurjchem-119 455 150     SPACE eurjchem-119 455 151 forms form NOUN eurjchem-119 455 152     SPACE eurjchem-119 455 153 the the DET eurjchem-119 455 154     SPACE eurjchem-119 455 155 bottom bottom NOUN eurjchem-119 455 156     SPACE eurjchem-119 455 157 of of ADP eurjchem-119 455 158     SPACE eurjchem-119 455 159 the the DET eurjchem-119 455 160     SPACE eurjchem-119 455 161 pericyclic pericyclic NOUN eurjchem-119 455 162     SPACE eurjchem-119 455 163 minimum minimum NOUN eurjchem-119 455 164 . . PUNCT eurjchem-119 455 165     SPACE eurjchem-119 456 1 it it PRON eurjchem-119 456 2     SPACE eurjchem-119 456 3 is be AUX eurjchem-119 456 4     SPACE eurjchem-119 456 5 worth worth ADJ eurjchem-119 456 6     SPACE eurjchem-119 456 7 noting note VERB eurjchem-119 456 8     SPACE eurjchem-119 456 9 that that SCONJ eurjchem-119 456 10     SPACE eurjchem-119 456 11 the the DET eurjchem-119 456 12     SPACE eurjchem-119 456 13 geometry geometry NOUN eurjchem-119 456 14     SPACE eurjchem-119 456 15 of of ADP eurjchem-119 456 16     SPACE eurjchem-119 456 17 the the DET eurjchem-119 456 18     SPACE eurjchem-119 456 19 ground ground NOUN eurjchem-119 456 20     SPACE eurjchem-119 456 21 state state NOUN eurjchem-119 456 22     SPACE eurjchem-119 456 23 does do AUX eurjchem-119 456 24     SPACE eurjchem-119 456 25 not not PART eurjchem-119 456 26     SPACE eurjchem-119 456 27 approximate approximate ADJ eurjchem-119 456 28     SPACE eurjchem-119 456 29 the the DET eurjchem-119 456 30     SPACE eurjchem-119 456 31 excited excited ADJ eurjchem-119 456 32     SPACE eurjchem-119 456 33 state state NOUN eurjchem-119 456 34     SPACE eurjchem-119 456 35 geometry geometry NOUN eurjchem-119 456 36     SPACE eurjchem-119 456 37 accurately accurately ADV eurjchem-119 456 38     SPACE eurjchem-119 456 39 enough enough ADJ eurjchem-119 456 40     SPACE eurjchem-119 456 41 to to PART eurjchem-119 456 42     SPACE eurjchem-119 456 43 produce produce VERB eurjchem-119 456 44     SPACE eurjchem-119 456 45 a a DET eurjchem-119 456 46     SPACE eurjchem-119 456 47 reasonable reasonable ADJ eurjchem-119 456 48     SPACE eurjchem-119 456 49 res re NOUN eurjchem-119 456 50 . . PUNCT eurjchem-119 456 51     SPACE eurjchem-119 456 52 the the DET eurjchem-119 456 53     SPACE eurjchem-119 456 54 vertical vertical ADJ eurjchem-119 456 55     SPACE eurjchem-119 456 56 excitation excitation NOUN eurjchem-119 456 57     SPACE eurjchem-119 456 58 energy energy NOUN eurjchem-119 456 59     SPACE eurjchem-119 456 60 curve curve NOUN eurjchem-119 456 61 , , PUNCT eurjchem-119 456 62     SPACE eurjchem-119 456 63 plotted plot VERB eurjchem-119 456 64     SPACE eurjchem-119 456 65 in in ADP eurjchem-119 456 66     SPACE eurjchem-119 456 67 figure figure NOUN eurjchem-119 456 68     SPACE eurjchem-119 456 69 6 6 NUM eurjchem-119 456 70     SPACE eurjchem-119 456 71 and and CCONJ eurjchem-119 456 72     SPACE eurjchem-119 456 73 representing represent VERB eurjchem-119 456 74     SPACE eurjchem-119 456 75 energy energy NOUN eurjchem-119 456 76     SPACE eurjchem-119 456 77 of of ADP eurjchem-119 456 78     SPACE eurjchem-119 456 79 the the DET eurjchem-119 456 80     SPACE eurjchem-119 456 81 1b 1b NUM eurjchem-119 456 82     SPACE eurjchem-119 456 83 excited excited ADJ eurjchem-119 456 84     SPACE eurjchem-119 456 85 state state NOUN eurjchem-119 456 86     SPACE eurjchem-119 456 87 at at ADP eurjchem-119 456 88     SPACE eurjchem-119 456 89 the the DET eurjchem-119 456 90     SPACE eurjchem-119 456 91 ground ground NOUN eurjchem-119 456 92     SPACE eurjchem-119 456 93 state state NOUN eurjchem-119 456 94     SPACE eurjchem-119 456 95 geometry geometry NOUN eurjchem-119 456 96 , , PUNCT eurjchem-119 456 97     SPACE eurjchem-119 456 98 displays display VERB eurjchem-119 456 99     SPACE eurjchem-119 456 100 a a DET eurjchem-119 456 101     SPACE eurjchem-119 456 102 maximum maximum NOUN eurjchem-119 456 103     SPACE eurjchem-119 456 104 instead instead ADV eurjchem-119 456 105     SPACE eurjchem-119 456 106 of of ADP eurjchem-119 456 107     SPACE eurjchem-119 456 108 the the DET eurjchem-119 456 109     SPACE eurjchem-119 456 110 pericyclic pericyclic NOUN eurjchem-119 456 111     SPACE eurjchem-119 456 112 minimum minimum NOUN eurjchem-119 456 113 , , PUNCT eurjchem-119 456 114     SPACE eurjchem-119 456 115 and and CCONJ eurjchem-119 456 116     SPACE eurjchem-119 456 117 contradicts contradict VERB eurjchem-119 456 118     SPACE eurjchem-119 456 119 both both DET eurjchem-119 456 120     SPACE eurjchem-119 456 121 high high ADJ eurjchem-119 456 122     SPACE eurjchem-119 456 123 level level NOUN eurjchem-119 456 124     SPACE eurjchem-119 456 125 ab ab PROPN eurjchem-119 456 126     SPACE eurjchem-119 456 127 initio initio NOUN eurjchem-119 456 128     SPACE eurjchem-119 456 129 data datum NOUN eurjchem-119 456 130 , , PUNCT eurjchem-119 456 131     SPACE eurjchem-119 456 132 and and CCONJ eurjchem-119 456 133     SPACE eurjchem-119 456 134 the the DET eurjchem-119 456 135     SPACE eurjchem-119 456 136 more more ADJ eurjchem-119 456 137     SPACE eurjchem-119 456 138 accurate accurate ADJ eurjchem-119 456 139     SPACE eurjchem-119 456 140 relaxed relaxed ADJ eurjchem-119 456 141     SPACE eurjchem-119 456 142 atda‐udft atda‐udft ADJ eurjchem-119 456 143     SPACE eurjchem-119 456 144 data datum NOUN eurjchem-119 456 145 . . PUNCT eurjchem-119 456 146     SPACE eurjchem-119 457 1 qualitative qualitative ADJ eurjchem-119 457 2     SPACE eurjchem-119 457 3 comparison comparison NOUN eurjchem-119 457 4     SPACE eurjchem-119 457 5 between between ADP eurjchem-119 457 6     SPACE eurjchem-119 457 7 our our PRON eurjchem-119 457 8     SPACE eurjchem-119 457 9 modified modify VERB eurjchem-119 457 10     SPACE eurjchem-119 457 11 dft dft PROPN eurjchem-119 457 12     SPACE eurjchem-119 457 13 results result NOUN eurjchem-119 457 14     SPACE eurjchem-119 457 15 and and CCONJ eurjchem-119 457 16     SPACE eurjchem-119 457 17 a a DET eurjchem-119 457 18     SPACE eurjchem-119 457 19 state‐of‐the‐art state‐of‐the‐art NOUN eurjchem-119 457 20     SPACE eurjchem-119 457 21 wavefunction wavefunction NOUN eurjchem-119 457 22     SPACE eurjchem-119 457 23 method method NOUN eurjchem-119 457 24 , , PUNCT eurjchem-119 457 25     SPACE eurjchem-119 457 26 multi multi ADJ eurjchem-119 457 27     SPACE eurjchem-119 457 28 reference reference NOUN eurjchem-119 457 29     SPACE eurjchem-119 457 30 second second ADJ eurjchem-119 457 31     SPACE eurjchem-119 457 32 order order NOUN eurjchem-119 457 33     SPACE eurjchem-119 457 34 perturbation perturbation NOUN eurjchem-119 457 35     SPACE eurjchem-119 457 36 theory theory NOUN eurjchem-119 457 37 , , PUNCT eurjchem-119 457 38     SPACE eurjchem-119 457 39 calculations calculation NOUN eurjchem-119 457 40     SPACE eurjchem-119 457 41 of of ADP eurjchem-119 457 42     SPACE eurjchem-119 457 43 the the DET eurjchem-119 457 44     SPACE eurjchem-119 457 45 chd chd PROPN eurjchem-119 457 46 / / SYM eurjchem-119 457 47 ht ht PROPN eurjchem-119 457 48     SPACE eurjchem-119 457 49 system system NOUN eurjchem-119 457 50     SPACE eurjchem-119 457 51 is be AUX eurjchem-119 457 52     SPACE eurjchem-119 457 53 presented present VERB eurjchem-119 457 54     SPACE eurjchem-119 457 55 in in ADP eurjchem-119 457 56     SPACE eurjchem-119 457 57 figure figure NOUN eurjchem-119 457 58     SPACE eurjchem-119 457 59 7 7 NUM eurjchem-119 457 60 . . PUNCT eurjchem-119 457 61     SPACE eurjchem-119 457 62 four four NUM eurjchem-119 457 63     SPACE eurjchem-119 457 64 important important ADJ eurjchem-119 457 65     SPACE eurjchem-119 457 66 points point NOUN eurjchem-119 457 67     SPACE eurjchem-119 457 68 were be AUX eurjchem-119 457 69     SPACE eurjchem-119 457 70 considered consider VERB eurjchem-119 457 71 : : PUNCT eurjchem-119 457 72     SPACE eurjchem-119 457 73 equilibrium equilibrium NOUN eurjchem-119 457 74     SPACE eurjchem-119 457 75 geometries geometry NOUN eurjchem-119 457 76     SPACE eurjchem-119 457 77 for for ADP eurjchem-119 457 78     SPACE eurjchem-119 457 79 closed closed ADJ eurjchem-119 457 80     SPACE eurjchem-119 457 81 and and CCONJ eurjchem-119 457 82     SPACE eurjchem-119 457 83 open open ADJ eurjchem-119 457 84     SPACE eurjchem-119 457 85 isomers isomer NOUN eurjchem-119 457 86     SPACE eurjchem-119 457 87 ( ( PUNCT eurjchem-119 457 88 chd chd NOUN eurjchem-119 457 89     SPACE eurjchem-119 457 90 and and CCONJ eurjchem-119 457 91     SPACE eurjchem-119 457 92 ht ht PROPN eurjchem-119 457 93 ) ) PUNCT eurjchem-119 457 94 , , PUNCT eurjchem-119 457 95     SPACE eurjchem-119 457 96 corresponding correspond VERB eurjchem-119 457 97     SPACE eurjchem-119 457 98 to to ADP eurjchem-119 457 99     SPACE eurjchem-119 457 100 the the DET eurjchem-119 457 101     SPACE eurjchem-119 457 102 franck‐condon franck‐condon PROPN eurjchem-119 457 103     SPACE eurjchem-119 457 104 geometries geometry NOUN eurjchem-119 457 105     SPACE eurjchem-119 457 106 of of ADP eurjchem-119 457 107     SPACE eurjchem-119 457 108 the the DET eurjchem-119 457 109     SPACE eurjchem-119 457 110 ground ground NOUN eurjchem-119 457 111     SPACE eurjchem-119 457 112 states state NOUN eurjchem-119 457 113 ; ; PUNCT eurjchem-119 457 114     SPACE eurjchem-119 457 115 and and CCONJ eurjchem-119 457 116     SPACE eurjchem-119 457 117 excited excited ADJ eurjchem-119 457 118     SPACE eurjchem-119 457 119 states state NOUN eurjchem-119 457 120     SPACE eurjchem-119 457 121 1b 1b NUM eurjchem-119 457 122     SPACE eurjchem-119 457 123 and and CCONJ eurjchem-119 457 124     SPACE eurjchem-119 457 125 2a 2a NUM eurjchem-119 457 126 , , PUNCT eurjchem-119 457 127     SPACE eurjchem-119 457 128 optimized optimize VERB eurjchem-119 457 129     SPACE eurjchem-119 457 130 into into ADP eurjchem-119 457 131     SPACE eurjchem-119 457 132 the the DET eurjchem-119 457 133     SPACE eurjchem-119 457 134 respective respective ADJ eurjchem-119 457 135     SPACE eurjchem-119 457 136 pericyclic pericyclic NOUN eurjchem-119 457 137     SPACE eurjchem-119 457 138 minima minima PROPN eurjchem-119 457 139 . . PUNCT eurjchem-119 457 140     SPACE eurjchem-119 458 1 as as SCONJ eurjchem-119 458 2     SPACE eurjchem-119 458 3 one one NOUN eurjchem-119 458 4     SPACE eurjchem-119 458 5 can can AUX eurjchem-119 458 6     SPACE eurjchem-119 458 7 see see VERB eurjchem-119 458 8 , , PUNCT eurjchem-119 458 9     SPACE eurjchem-119 458 10 atda‐udft atda‐udft ADJ eurjchem-119 458 11     SPACE eurjchem-119 458 12 //sts‐dft //sts‐dft NOUN eurjchem-119 458 13     SPACE eurjchem-119 458 14 at at ADP eurjchem-119 458 15     SPACE eurjchem-119 458 16 the the DET eurjchem-119 458 17     SPACE eurjchem-119 458 18 m05‐2x/6‐31 m05‐2x/6‐31 ADP eurjchem-119 458 19 g g NOUN eurjchem-119 458 20     SPACE eurjchem-119 458 21 theory theory NOUN eurjchem-119 458 22     SPACE eurjchem-119 458 23 level level NOUN eurjchem-119 458 24 , , PUNCT eurjchem-119 458 25     SPACE eurjchem-119 458 26 adopted adopt VERB eurjchem-119 458 27     SPACE eurjchem-119 458 28 in in ADP eurjchem-119 458 29     SPACE eurjchem-119 458 30 this this DET eurjchem-119 458 31     SPACE eurjchem-119 458 32 work work NOUN eurjchem-119 458 33 , , PUNCT eurjchem-119 458 34     SPACE eurjchem-119 458 35 almost almost ADV eurjchem-119 458 36     SPACE eurjchem-119 458 37 uniformly uniformly ADV eurjchem-119 458 38     SPACE eurjchem-119 458 39 overstabilizes overstabilize NOUN eurjchem-119 458 40     SPACE eurjchem-119 458 41 both both PRON eurjchem-119 458 42     SPACE eurjchem-119 458 43 excited excited ADJ eurjchem-119 458 44     SPACE eurjchem-119 458 45 states state NOUN eurjchem-119 458 46     SPACE eurjchem-119 458 47 by by ADP eurjchem-119 458 48     SPACE eurjchem-119 458 49 0.4–1.0 0.4–1.0 NOUN eurjchem-119 458 50     SPACE eurjchem-119 458 51 ev ev PROPN eurjchem-119 458 52 , , PUNCT eurjchem-119 458 53     SPACE eurjchem-119 458 54 but but CCONJ eurjchem-119 458 55     SPACE eurjchem-119 458 56 retains retain VERB eurjchem-119 458 57     SPACE eurjchem-119 458 58 the the DET eurjchem-119 458 59     SPACE eurjchem-119 458 60 correct correct ADJ eurjchem-119 458 61     SPACE eurjchem-119 458 62 order order NOUN eurjchem-119 458 63     SPACE eurjchem-119 458 64 of of ADP eurjchem-119 458 65     SPACE eurjchem-119 458 66 the the DET eurjchem-119 458 67     SPACE eurjchem-119 458 68 excited excited ADJ eurjchem-119 458 69     SPACE eurjchem-119 458 70 states state NOUN eurjchem-119 458 71 , , PUNCT eurjchem-119 458 72     SPACE eurjchem-119 458 73 as as SCONJ eurjchem-119 458 74     SPACE eurjchem-119 458 75 compared compare VERB eurjchem-119 458 76     SPACE eurjchem-119 458 77 to to ADP eurjchem-119 458 78     SPACE eurjchem-119 458 79 the the DET eurjchem-119 458 80     SPACE eurjchem-119 458 81 multireference multireference NOUN eurjchem-119 458 82     SPACE eurjchem-119 458 83 perturbation perturbation NOUN eurjchem-119 458 84     SPACE eurjchem-119 458 85 theory theory NOUN eurjchem-119 458 86     SPACE eurjchem-119 458 87 results result NOUN eurjchem-119 458 88 . . PUNCT eurjchem-119 458 89     SPACE eurjchem-119 458 90 to to ADP eurjchem-119 458 91     SPACE eurjchem-119 458 92 the the DET eurjchem-119 458 93     SPACE eurjchem-119 458 94 best good ADJ eurjchem-119 458 95     SPACE eurjchem-119 458 96 of of ADP eurjchem-119 458 97     SPACE eurjchem-119 458 98 our our PRON eurjchem-119 458 99     SPACE eurjchem-119 458 100 knowledge knowledge NOUN eurjchem-119 458 101 , , PUNCT eurjchem-119 458 102     SPACE eurjchem-119 458 103 the the DET eurjchem-119 458 104     SPACE eurjchem-119 458 105 correct correct ADJ eurjchem-119 458 106     SPACE eurjchem-119 458 107 state state NOUN eurjchem-119 458 108     SPACE eurjchem-119 458 109 ordering ordering NOUN eurjchem-119 458 110     SPACE eurjchem-119 458 111 in in ADP eurjchem-119 458 112     SPACE eurjchem-119 458 113 this this DET eurjchem-119 458 114     SPACE eurjchem-119 458 115 system system NOUN eurjchem-119 458 116     SPACE eurjchem-119 458 117 was be AUX eurjchem-119 458 118     SPACE eurjchem-119 458 119 not not PART eurjchem-119 458 120     SPACE eurjchem-119 458 121 predicted predict VERB eurjchem-119 458 122     SPACE eurjchem-119 458 123 by by ADP eurjchem-119 458 124     SPACE eurjchem-119 458 125 any any DET eurjchem-119 458 126     SPACE eurjchem-119 458 127 other other ADJ eurjchem-119 458 128     SPACE eurjchem-119 458 129 dft‐ dft‐ PROPN eurjchem-119 458 130 based base VERB eurjchem-119 458 131     SPACE eurjchem-119 458 132 approach approach NOUN eurjchem-119 458 133 . . PUNCT eurjchem-119 458 134             SPACE eurjchem-119 459 1 figure figure NOUN eurjchem-119 459 2     SPACE eurjchem-119 459 3 6 6 NUM eurjchem-119 459 4 . . PUNCT eurjchem-119 460 1 relaxed relaxed ADJ eurjchem-119 460 2     SPACE eurjchem-119 460 3 potential potential ADJ eurjchem-119 460 4     SPACE eurjchem-119 460 5 energy energy NOUN eurjchem-119 460 6     SPACE eurjchem-119 460 7 scans scan NOUN eurjchem-119 460 8     SPACE eurjchem-119 460 9 for for ADP eurjchem-119 460 10     SPACE eurjchem-119 460 11 the the DET eurjchem-119 460 12     SPACE eurjchem-119 460 13 ground ground NOUN eurjchem-119 460 14     SPACE eurjchem-119 460 15 ( ( PUNCT eurjchem-119 460 16 s0 s0 PROPN eurjchem-119 460 17 , , PUNCT eurjchem-119 460 18     SPACE eurjchem-119 460 19 1a 1a NUM eurjchem-119 460 20     SPACE eurjchem-119 460 21 – – PUNCT eurjchem-119 460 22 solid solid ADJ eurjchem-119 460 23     SPACE eurjchem-119 460 24 line line NOUN eurjchem-119 460 25 ) ) PUNCT eurjchem-119 460 26 , , PUNCT eurjchem-119 460 27     SPACE eurjchem-119 460 28 single single ADJ eurjchem-119 460 29     SPACE eurjchem-119 460 30 excited excited ADJ eurjchem-119 460 31     SPACE eurjchem-119 460 32 ( ( PUNCT eurjchem-119 460 33 s1 s1 PROPN eurjchem-119 460 34 , , PUNCT eurjchem-119 460 35     SPACE eurjchem-119 460 36 1b 1b NUM eurjchem-119 460 37     SPACE eurjchem-119 460 38 – – PUNCT eurjchem-119 460 39     SPACE eurjchem-119 460 40 long long ADJ eurjchem-119 460 41     SPACE eurjchem-119 460 42 dashes dash NOUN eurjchem-119 460 43 ) ) PUNCT eurjchem-119 460 44     SPACE eurjchem-119 460 45 and and CCONJ eurjchem-119 460 46     SPACE eurjchem-119 460 47 double double ADJ eurjchem-119 460 48     SPACE eurjchem-119 460 49 excited excited ADJ eurjchem-119 460 50     SPACE eurjchem-119 460 51 states state NOUN eurjchem-119 460 52     SPACE eurjchem-119 460 53 ( ( PUNCT eurjchem-119 460 54 s2 s2 PROPN eurjchem-119 460 55 , , PUNCT eurjchem-119 460 56     SPACE eurjchem-119 460 57 2a 2a NUM eurjchem-119 460 58     SPACE eurjchem-119 460 59 – – PUNCT eurjchem-119 460 60     SPACE eurjchem-119 460 61 short short ADJ eurjchem-119 460 62     SPACE eurjchem-119 460 63 dashes dash NOUN eurjchem-119 460 64 ) ) PUNCT eurjchem-119 460 65     SPACE eurjchem-119 460 66 along along ADP eurjchem-119 460 67     SPACE eurjchem-119 460 68 the the DET eurjchem-119 460 69     SPACE eurjchem-119 460 70 reaction reaction NOUN eurjchem-119 460 71     SPACE eurjchem-119 460 72 pathway pathway NOUN eurjchem-119 460 73     SPACE eurjchem-119 460 74 of of ADP eurjchem-119 460 75     SPACE eurjchem-119 460 76 the the DET eurjchem-119 460 77     SPACE eurjchem-119 460 78 ring‐closing ring‐close VERB eurjchem-119 460 79     SPACE eurjchem-119 460 80 c1 c1 NOUN eurjchem-119 460 81 … … SYM eurjchem-119 460 82 c6 c6 PROPN eurjchem-119 460 83     SPACE eurjchem-119 460 84 bond bond NOUN eurjchem-119 460 85     SPACE eurjchem-119 460 86 in in ADP eurjchem-119 460 87     SPACE eurjchem-119 460 88 the the DET eurjchem-119 460 89     SPACE eurjchem-119 460 90 chd chd PROPN eurjchem-119 460 91 / / SYM eurjchem-119 460 92 ht ht PROPN eurjchem-119 460 93     SPACE eurjchem-119 460 94 system system NOUN eurjchem-119 460 95 , , PUNCT eurjchem-119 460 96     SPACE eurjchem-119 460 97 predicted predict VERB eurjchem-119 460 98     SPACE eurjchem-119 460 99 at at ADP eurjchem-119 460 100     SPACE eurjchem-119 460 101 the the DET eurjchem-119 460 102     SPACE eurjchem-119 460 103 atda‐udft/6‐31g//sts‐dft/6‐31 atda‐udft/6‐31g//sts‐dft/6‐31 NOUN eurjchem-119 460 104 g g NOUN eurjchem-119 460 105     SPACE eurjchem-119 460 106 theory theory NOUN eurjchem-119 460 107     SPACE eurjchem-119 460 108 level level NOUN eurjchem-119 460 109 , , PUNCT eurjchem-119 460 110     SPACE eurjchem-119 460 111 using use VERB eurjchem-119 460 112     SPACE eurjchem-119 460 113 the the DET eurjchem-119 460 114     SPACE eurjchem-119 460 115 m05‐2x m05‐2x ADJ eurjchem-119 460 116     SPACE eurjchem-119 460 117 exchange‐correlation exchange‐correlation NOUN eurjchem-119 460 118     SPACE eurjchem-119 460 119 functional functional ADJ eurjchem-119 460 120 . . PUNCT eurjchem-119 460 121     SPACE eurjchem-119 461 1 the the DET eurjchem-119 461 2     SPACE eurjchem-119 461 3 absence absence NOUN eurjchem-119 461 4     SPACE eurjchem-119 461 5 of of ADP eurjchem-119 461 6     SPACE eurjchem-119 461 7 an an DET eurjchem-119 461 8     SPACE eurjchem-119 461 9 appreciable appreciable ADJ eurjchem-119 461 10     SPACE eurjchem-119 461 11 energy energy NOUN eurjchem-119 461 12     SPACE eurjchem-119 461 13 barrier barrier NOUN eurjchem-119 461 14     SPACE eurjchem-119 461 15 on on ADP eurjchem-119 461 16     SPACE eurjchem-119 461 17 the the DET eurjchem-119 461 18     SPACE eurjchem-119 461 19 pathway pathway NOUN eurjchem-119 461 20     SPACE eurjchem-119 461 21 from from ADP eurjchem-119 461 22     SPACE eurjchem-119 461 23 the the DET eurjchem-119 461 24     SPACE eurjchem-119 461 25 1b 1b NUM eurjchem-119 461 26     SPACE eurjchem-119 461 27 state state NOUN eurjchem-119 461 28     SPACE eurjchem-119 461 29 of of ADP eurjchem-119 461 30     SPACE eurjchem-119 461 31 chd chd NOUN eurjchem-119 461 32     SPACE eurjchem-119 461 33 in in ADP eurjchem-119 461 34     SPACE eurjchem-119 461 35 the the DET eurjchem-119 461 36     SPACE eurjchem-119 461 37 franck‐condon franck‐condon ADJ eurjchem-119 461 38     SPACE eurjchem-119 461 39 geometry geometry NOUN eurjchem-119 461 40     SPACE eurjchem-119 461 41 ( ( PUNCT eurjchem-119 461 42 left leave VERB eurjchem-119 461 43 ) ) PUNCT eurjchem-119 461 44     SPACE eurjchem-119 461 45 to to ADP eurjchem-119 461 46     SPACE eurjchem-119 461 47 the the DET eurjchem-119 461 48     SPACE eurjchem-119 461 49 minimum minimum NOUN eurjchem-119 461 50     SPACE eurjchem-119 461 51 on on ADP eurjchem-119 461 52     SPACE eurjchem-119 461 53 the the DET eurjchem-119 461 54     SPACE eurjchem-119 461 55 2a 2a NUM eurjchem-119 461 56     SPACE eurjchem-119 461 57 surface surface NOUN eurjchem-119 461 58     SPACE eurjchem-119 461 59 is be AUX eurjchem-119 461 60     SPACE eurjchem-119 461 61 consistent consistent ADJ eurjchem-119 461 62     SPACE eurjchem-119 461 63 with with ADP eurjchem-119 461 64     SPACE eurjchem-119 461 65 an an DET eurjchem-119 461 66     SPACE eurjchem-119 461 67 ultrafast ultrafast ADJ eurjchem-119 461 68     SPACE eurjchem-119 461 69 rate rate NOUN eurjchem-119 461 70     SPACE eurjchem-119 461 71 of of ADP eurjchem-119 461 72     SPACE eurjchem-119 461 73 the the DET eurjchem-119 461 74     SPACE eurjchem-119 461 75 photoinitiated photoinitiated ADJ eurjchem-119 461 76     SPACE eurjchem-119 461 77 cycloreversion cycloreversion NOUN eurjchem-119 461 78     SPACE eurjchem-119 461 79 reaction reaction NOUN eurjchem-119 461 80     SPACE eurjchem-119 461 81 chd→ht chd→ht NOUN eurjchem-119 461 82 . . PUNCT eurjchem-119 461 83     SPACE eurjchem-119 461 84 the the DET eurjchem-119 461 85     SPACE eurjchem-119 461 86 upper upper ADJ eurjchem-119 461 87     SPACE eurjchem-119 461 88 dash‐dotted dash‐dotted ADJ eurjchem-119 461 89     SPACE eurjchem-119 461 90 line line NOUN eurjchem-119 461 91     SPACE eurjchem-119 461 92 corresponds correspond VERB eurjchem-119 461 93     SPACE eurjchem-119 461 94 to to ADP eurjchem-119 461 95     SPACE eurjchem-119 461 96 the the DET eurjchem-119 461 97     SPACE eurjchem-119 461 98 vertical vertical ADJ eurjchem-119 461 99     SPACE eurjchem-119 461 100 single single ADJ eurjchem-119 461 101     SPACE eurjchem-119 461 102 excitation excitation NOUN eurjchem-119 461 103     SPACE eurjchem-119 461 104 at at ADP eurjchem-119 461 105     SPACE eurjchem-119 461 106 the the DET eurjchem-119 461 107     SPACE eurjchem-119 461 108 optimized optimize VERB eurjchem-119 461 109     SPACE eurjchem-119 461 110 ground ground NOUN eurjchem-119 461 111     SPACE eurjchem-119 461 112 state state NOUN eurjchem-119 461 113     SPACE eurjchem-119 461 114 geometry geometry NOUN eurjchem-119 461 115     SPACE eurjchem-119 461 116 ( ( PUNCT eurjchem-119 461 117 s1 s1 PROPN eurjchem-119 461 118 , , PUNCT eurjchem-119 461 119     SPACE eurjchem-119 461 120 1a 1a NOUN eurjchem-119 461 121 ) ) PUNCT eurjchem-119 461 122 . . PUNCT eurjchem-119 461 123             SPACE eurjchem-119 462 1 figure figure VERB eurjchem-119 462 2     SPACE eurjchem-119 462 3 7 7 NUM eurjchem-119 462 4 . . PUNCT eurjchem-119 462 5 relative relative ADJ eurjchem-119 462 6     SPACE eurjchem-119 462 7 state state NOUN eurjchem-119 462 8     SPACE eurjchem-119 462 9 energies energy NOUN eurjchem-119 462 10     SPACE eurjchem-119 462 11 ( ( PUNCT eurjchem-119 462 12 in in ADP eurjchem-119 462 13     SPACE eurjchem-119 462 14 ev ev NOUN eurjchem-119 462 15 ) ) PUNCT eurjchem-119 462 16     SPACE eurjchem-119 462 17 for for ADP eurjchem-119 462 18     SPACE eurjchem-119 462 19 the the DET eurjchem-119 462 20     SPACE eurjchem-119 462 21 ground ground NOUN eurjchem-119 462 22     SPACE eurjchem-119 462 23 and and CCONJ eurjchem-119 462 24     SPACE eurjchem-119 462 25 two two NUM eurjchem-119 462 26     SPACE eurjchem-119 462 27 lowest low ADJ eurjchem-119 462 28     SPACE eurjchem-119 462 29 singlet singlet NOUN eurjchem-119 462 30     SPACE eurjchem-119 462 31 excited excited ADJ eurjchem-119 462 32     SPACE eurjchem-119 462 33 states state NOUN eurjchem-119 462 34     SPACE eurjchem-119 462 35 in in ADP eurjchem-119 462 36     SPACE eurjchem-119 462 37 the the DET eurjchem-119 462 38     SPACE eurjchem-119 462 39 chd chd PROPN eurjchem-119 462 40 / / SYM eurjchem-119 462 41 ht ht PROPN eurjchem-119 462 42     SPACE eurjchem-119 462 43 system system NOUN eurjchem-119 462 44 , , PUNCT eurjchem-119 462 45     SPACE eurjchem-119 462 46 obtained obtain VERB eurjchem-119 462 47     SPACE eurjchem-119 462 48 at at ADP eurjchem-119 462 49     SPACE eurjchem-119 462 50 the the DET eurjchem-119 462 51     SPACE eurjchem-119 462 52 atda‐udft/6‐ atda‐udft/6‐ NOUN eurjchem-119 463 1 31g//sts‐dft/6‐31 31g//sts‐dft/6‐31 NUM eurjchem-119 463 2 g g NOUN eurjchem-119 463 3     SPACE eurjchem-119 463 4 theory theory NOUN eurjchem-119 463 5     SPACE eurjchem-119 463 6 level level NOUN eurjchem-119 463 7 , , PUNCT eurjchem-119 463 8     SPACE eurjchem-119 463 9 using use VERB eurjchem-119 463 10     SPACE eurjchem-119 463 11 the the DET eurjchem-119 463 12     SPACE eurjchem-119 463 13 m05‐2x m05‐2x ADJ eurjchem-119 463 14     SPACE eurjchem-119 463 15 exchange‐correlation exchange‐correlation NOUN eurjchem-119 463 16     SPACE eurjchem-119 463 17 functional functional ADJ eurjchem-119 463 18 . . PUNCT eurjchem-119 463 19     SPACE eurjchem-119 464 1 the the DET eurjchem-119 464 2     SPACE eurjchem-119 464 3 results result NOUN eurjchem-119 464 4     SPACE eurjchem-119 464 5 of of ADP eurjchem-119 464 6     SPACE eurjchem-119 464 7 high high ADJ eurjchem-119 464 8     SPACE eurjchem-119 464 9 level level NOUN eurjchem-119 464 10     SPACE eurjchem-119 464 11 ab ab PROPN eurjchem-119 464 12     SPACE eurjchem-119 464 13 initio initio NOUN eurjchem-119 464 14     SPACE eurjchem-119 464 15 calculations calculation NOUN eurjchem-119 464 16     SPACE eurjchem-119 464 17 from from ADP eurjchem-119 464 18     SPACE eurjchem-119 464 19 ref ref NOUN eurjchem-119 464 20 . . PUNCT eurjchem-119 464 21     SPACE eurjchem-119 465 1 [ [ X eurjchem-119 465 2 176 176 NUM eurjchem-119 465 3 ] ] SYM eurjchem-119 465 4     SPACE eurjchem-119 465 5 ( ( PUNCT eurjchem-119 465 6 multi‐configurational multi‐configurational PROPN eurjchem-119 465 7     SPACE eurjchem-119 465 8 quasi‐degenerated quasi‐degenerate VERB eurjchem-119 465 9     SPACE eurjchem-119 465 10 perturbation perturbation NOUN eurjchem-119 465 11     SPACE eurjchem-119 465 12 theory theory NOUN eurjchem-119 465 13 ) ) PUNCT eurjchem-119 465 14     SPACE eurjchem-119 465 15 are be AUX eurjchem-119 465 16     SPACE eurjchem-119 465 17 shown show VERB eurjchem-119 465 18     SPACE eurjchem-119 465 19 for for ADP eurjchem-119 465 20     SPACE eurjchem-119 465 21 comparison comparison NOUN eurjchem-119 465 22     SPACE eurjchem-119 465 23 in in ADP eurjchem-119 465 24     SPACE eurjchem-119 465 25 parentheses parenthesis NOUN eurjchem-119 465 26 . . PUNCT eurjchem-119 465 27         SPACE eurjchem-119 465 28 3.3 3.3 NUM eurjchem-119 465 29     SPACE eurjchem-119 465 30 benchmark benchmark NOUN eurjchem-119 465 31     SPACE eurjchem-119 465 32 study study NOUN eurjchem-119 465 33     SPACE eurjchem-119 465 34 of of ADP eurjchem-119 465 35     SPACE eurjchem-119 465 36 dithienylethene dithienylethene NOUN eurjchem-119 465 37         SPACE eurjchem-119 465 38 dithienylethene dithienylethene NOUN eurjchem-119 465 39     SPACE eurjchem-119 465 40 ( ( PUNCT eurjchem-119 465 41 scheme scheme NOUN eurjchem-119 465 42     SPACE eurjchem-119 465 43 1 1 NUM eurjchem-119 465 44     SPACE eurjchem-119 465 45 with with ADP eurjchem-119 465 46     SPACE eurjchem-119 465 47 x x NOUN eurjchem-119 465 48 = = NOUN eurjchem-119 465 49 s s PART eurjchem-119 465 50 ) ) PUNCT eurjchem-119 465 51     SPACE eurjchem-119 465 52 is be AUX eurjchem-119 465 53     SPACE eurjchem-119 465 54 the the DET eurjchem-119 465 55     SPACE eurjchem-119 465 56 simplest simple ADJ eurjchem-119 465 57     SPACE eurjchem-119 465 58 homolog homolog NOUN eurjchem-119 465 59     SPACE eurjchem-119 465 60 of of ADP eurjchem-119 465 61     SPACE eurjchem-119 465 62 diarilethens diarilethen NOUN eurjchem-119 465 63 , , PUNCT eurjchem-119 465 64     SPACE eurjchem-119 465 65 an an DET eurjchem-119 465 66     SPACE eurjchem-119 465 67 important important ADJ eurjchem-119 465 68     SPACE eurjchem-119 465 69 class class NOUN eurjchem-119 465 70     SPACE eurjchem-119 465 71 of of ADP eurjchem-119 465 72     SPACE eurjchem-119 465 73 compounds compound NOUN eurjchem-119 465 74     SPACE eurjchem-119 465 75 for for ADP eurjchem-119 465 76     SPACE eurjchem-119 465 77 photoswitching photoswitche VERB eurjchem-119 465 78     SPACE eurjchem-119 465 79 applications application NOUN eurjchem-119 465 80 . . PUNCT eurjchem-119 465 81     SPACE eurjchem-119 465 82 in in ADP eurjchem-119 465 83     SPACE eurjchem-119 465 84 the the DET eurjchem-119 465 85     SPACE eurjchem-119 465 86 closed closed ADJ eurjchem-119 465 87     SPACE eurjchem-119 465 88 conformation conformation NOUN eurjchem-119 465 89     SPACE eurjchem-119 465 90 its its PRON eurjchem-119 465 91     SPACE eurjchem-119 465 92 thiophene thiophene NOUN eurjchem-119 465 93     SPACE eurjchem-119 465 94 rings ring NOUN eurjchem-119 465 95     SPACE eurjchem-119 465 96 are be AUX eurjchem-119 465 97     SPACE eurjchem-119 465 98 joined join VERB eurjchem-119 465 99     SPACE eurjchem-119 465 100 through through ADP eurjchem-119 465 101     SPACE eurjchem-119 465 102 the the DET eurjchem-119 465 103     SPACE eurjchem-119 465 104 central central ADJ eurjchem-119 465 105     SPACE eurjchem-119 465 106 bond bond NOUN eurjchem-119 465 107     SPACE eurjchem-119 465 108 to to PART eurjchem-119 465 109     SPACE eurjchem-119 465 110 form form VERB eurjchem-119 465 111     SPACE eurjchem-119 465 112 a a DET eurjchem-119 465 113     SPACE eurjchem-119 465 114 conjugated conjugate VERB eurjchem-119 465 115     SPACE eurjchem-119 465 116 π‐electron π‐electron SYM eurjchem-119 465 117     SPACE eurjchem-119 465 118 system system NOUN eurjchem-119 465 119 . . PUNCT eurjchem-119 465 120     SPACE eurjchem-119 465 121 in in ADP eurjchem-119 465 122     SPACE eurjchem-119 465 123 the the DET eurjchem-119 465 124     SPACE eurjchem-119 465 125 open open ADJ eurjchem-119 465 126     SPACE eurjchem-119 465 127 form form NOUN eurjchem-119 465 128     SPACE eurjchem-119 465 129 the the DET eurjchem-119 465 130     SPACE eurjchem-119 465 131 π‐ π‐ ADJ eurjchem-119 465 132 conjugation conjugation NOUN eurjchem-119 465 133     SPACE eurjchem-119 465 134 between between ADP eurjchem-119 465 135     SPACE eurjchem-119 465 136 the the DET eurjchem-119 465 137     SPACE eurjchem-119 465 138 rings ring NOUN eurjchem-119 465 139     SPACE eurjchem-119 465 140 is be AUX eurjchem-119 465 141     SPACE eurjchem-119 465 142 disrupted disrupt VERB eurjchem-119 465 143     SPACE eurjchem-119 465 144 by by ADP eurjchem-119 465 145     SPACE eurjchem-119 465 146 the the DET eurjchem-119 465 147     SPACE eurjchem-119 465 148 large large ADJ eurjchem-119 465 149     SPACE eurjchem-119 465 150 156 156 NUM eurjchem-119 465 151     SPACE eurjchem-119 465 152 masunov masunov NOUN eurjchem-119 465 153     SPACE eurjchem-119 465 154 and and CCONJ eurjchem-119 465 155     SPACE eurjchem-119 465 156 mikhailov mikhailov PROPN eurjchem-119 465 157     SPACE eurjchem-119 465 158 / / SYM eurjchem-119 465 159     SPACE eurjchem-119 465 160 european european ADJ eurjchem-119 465 161     SPACE eurjchem-119 465 162 journal journal NOUN eurjchem-119 465 163     SPACE eurjchem-119 465 164 of of ADP eurjchem-119 465 165     SPACE eurjchem-119 465 166 chemistry chemistry NOUN eurjchem-119 465 167     SPACE eurjchem-119 465 168 1 1 NUM eurjchem-119 465 169     SPACE eurjchem-119 465 170 ( ( PUNCT eurjchem-119 465 171 2 2 NUM eurjchem-119 465 172 ) ) PUNCT eurjchem-119 465 173     SPACE eurjchem-119 465 174 ( ( PUNCT eurjchem-119 465 175 2010 2010 NUM eurjchem-119 465 176 ) ) PUNCT eurjchem-119 465 177     SPACE eurjchem-119 465 178 142­161 142­161 NUM eurjchem-119 465 179         SPACE eurjchem-119 465 180 dihedral dihedral ADJ eurjchem-119 465 181     SPACE eurjchem-119 465 182 twists twist NOUN eurjchem-119 465 183 . . PUNCT eurjchem-119 465 184     SPACE eurjchem-119 466 1 the the DET eurjchem-119 466 2     SPACE eurjchem-119 466 3 photochemistry photochemistry NOUN eurjchem-119 466 4     SPACE eurjchem-119 466 5 of of ADP eurjchem-119 466 6     SPACE eurjchem-119 466 7 dithienylethene dithienylethene NOUN eurjchem-119 466 8     SPACE eurjchem-119 466 9 upon upon SCONJ eurjchem-119 466 10     SPACE eurjchem-119 466 11 one‐photon one‐photon NOUN eurjchem-119 466 12     SPACE eurjchem-119 466 13 irradiation irradiation NOUN eurjchem-119 466 14     SPACE eurjchem-119 466 15 was be AUX eurjchem-119 466 16     SPACE eurjchem-119 466 17 studied study VERB eurjchem-119 466 18     SPACE eurjchem-119 466 19 in in ADP eurjchem-119 466 20     SPACE eurjchem-119 466 21 ref ref NOUN eurjchem-119 466 22 . . PUNCT eurjchem-119 466 23     SPACE eurjchem-119 467 1 [ [ X eurjchem-119 467 2 9 9 NUM eurjchem-119 467 3 ] ] PUNCT eurjchem-119 467 4     SPACE eurjchem-119 467 5 using use VERB eurjchem-119 467 6     SPACE eurjchem-119 467 7 a a DET eurjchem-119 467 8     SPACE eurjchem-119 467 9 molecular molecular ADJ eurjchem-119 467 10     SPACE eurjchem-119 467 11 mechanics mechanic NOUN eurjchem-119 467 12 – – PUNCT eurjchem-119 467 13 valence valence NOUN eurjchem-119 467 14     SPACE eurjchem-119 467 15 bond bond NOUN eurjchem-119 467 16     SPACE eurjchem-119 467 17 computation computation NOUN eurjchem-119 467 18 . . PUNCT eurjchem-119 467 19     SPACE eurjchem-119 467 20 dynamics dynamic NOUN eurjchem-119 467 21     SPACE eurjchem-119 467 22 was be AUX eurjchem-119 467 23     SPACE eurjchem-119 467 24 simulated simulate VERB eurjchem-119 467 25     SPACE eurjchem-119 467 26 on on ADP eurjchem-119 467 27     SPACE eurjchem-119 467 28 a a DET eurjchem-119 467 29     SPACE eurjchem-119 467 30 hydrocarbon hydrocarbon NOUN eurjchem-119 467 31     SPACE eurjchem-119 467 32 model model NOUN eurjchem-119 467 33     SPACE eurjchem-119 467 34 system system NOUN eurjchem-119 467 35     SPACE eurjchem-119 467 36 having have VERB eurjchem-119 467 37     SPACE eurjchem-119 467 38 the the DET eurjchem-119 467 39     SPACE eurjchem-119 467 40 same same ADJ eurjchem-119 467 41     SPACE eurjchem-119 467 42 potential potential ADJ eurjchem-119 467 43     SPACE eurjchem-119 467 44 energy energy NOUN eurjchem-119 467 45     SPACE eurjchem-119 467 46 surface surface NOUN eurjchem-119 467 47     SPACE eurjchem-119 467 48 topology topology NOUN eurjchem-119 467 49     SPACE eurjchem-119 467 50 as as ADP eurjchem-119 467 51     SPACE eurjchem-119 467 52 dithienylethene dithienylethene NOUN eurjchem-119 467 53 . . PUNCT eurjchem-119 467 54     SPACE eurjchem-119 468 1 the the DET eurjchem-119 468 2     SPACE eurjchem-119 468 3 critical critical ADJ eurjchem-119 468 4     SPACE eurjchem-119 468 5 points point NOUN eurjchem-119 468 6     SPACE eurjchem-119 468 7 were be AUX eurjchem-119 468 8     SPACE eurjchem-119 468 9 obtained obtain VERB eurjchem-119 468 10     SPACE eurjchem-119 468 11 at at ADP eurjchem-119 468 12     SPACE eurjchem-119 468 13 the the DET eurjchem-119 468 14     SPACE eurjchem-119 468 15 cas(10,10 cas(10,10 NOUN eurjchem-119 468 16 ) ) PUNCT eurjchem-119 468 17     SPACE eurjchem-119 468 18 theory theory NOUN eurjchem-119 468 19     SPACE eurjchem-119 468 20 level level NOUN eurjchem-119 468 21     SPACE eurjchem-119 468 22 with with ADP eurjchem-119 468 23     SPACE eurjchem-119 468 24 basis basis NOUN eurjchem-119 468 25     SPACE eurjchem-119 468 26 sets set VERB eurjchem-119 468 27     SPACE eurjchem-119 468 28 6‐31 6‐31 NUM eurjchem-119 468 29 g g NOUN eurjchem-119 468 30     SPACE eurjchem-119 468 31 and and CCONJ eurjchem-119 468 32     SPACE eurjchem-119 468 33 6‐31 6‐31 NOUN eurjchem-119 468 34 g g NOUN eurjchem-119 468 35 * * NOUN eurjchem-119 468 36 . . PUNCT eurjchem-119 468 37     SPACE eurjchem-119 469 1 dynamics dynamic NOUN eurjchem-119 469 2     SPACE eurjchem-119 469 3 was be AUX eurjchem-119 469 4     SPACE eurjchem-119 469 5 found find VERB eurjchem-119 469 6     SPACE eurjchem-119 469 7 to to PART eurjchem-119 469 8     SPACE eurjchem-119 469 9 be be AUX eurjchem-119 469 10     SPACE eurjchem-119 469 11 essential essential ADJ eurjchem-119 469 12     SPACE eurjchem-119 469 13 to to PART eurjchem-119 469 14     SPACE eurjchem-119 469 15 explain explain VERB eurjchem-119 469 16     SPACE eurjchem-119 469 17 the the DET eurjchem-119 469 18     SPACE eurjchem-119 469 19 observed observe VERB eurjchem-119 469 20     SPACE eurjchem-119 469 21 photochemical photochemical ADJ eurjchem-119 469 22     SPACE eurjchem-119 469 23 behavior behavior NOUN eurjchem-119 469 24     SPACE eurjchem-119 469 25 qualitatively qualitatively ADV eurjchem-119 469 26 . . PUNCT eurjchem-119 469 27     SPACE eurjchem-119 470 1 the the DET eurjchem-119 470 2     SPACE eurjchem-119 470 3 authors author NOUN eurjchem-119 470 4     SPACE eurjchem-119 470 5 claim claim NOUN eurjchem-119 470 6 , , PUNCT eurjchem-119 470 7     SPACE eurjchem-119 470 8 that that SCONJ eurjchem-119 470 9     SPACE eurjchem-119 470 10 the the DET eurjchem-119 470 11     SPACE eurjchem-119 470 12 reaction reaction NOUN eurjchem-119 470 13     SPACE eurjchem-119 470 14 path path NOUN eurjchem-119 470 15     SPACE eurjchem-119 470 16 alone alone ADV eurjchem-119 470 17     SPACE eurjchem-119 470 18 in in ADP eurjchem-119 470 19     SPACE eurjchem-119 470 20 insufficient insufficient NOUN eurjchem-119 470 21     SPACE eurjchem-119 470 22 for for ADP eurjchem-119 470 23     SPACE eurjchem-119 470 24 that that DET eurjchem-119 470 25     SPACE eurjchem-119 470 26 purpose purpose NOUN eurjchem-119 470 27 , , PUNCT eurjchem-119 470 28     SPACE eurjchem-119 470 29 as as ADP eurjchem-119 470 30     SPACE eurjchem-119 470 31 initial initial ADJ eurjchem-119 470 32     SPACE eurjchem-119 470 33 relaxation relaxation NOUN eurjchem-119 470 34     SPACE eurjchem-119 470 35 for for ADP eurjchem-119 470 36     SPACE eurjchem-119 470 37 this this DET eurjchem-119 470 38     SPACE eurjchem-119 470 39 system system NOUN eurjchem-119 470 40     SPACE eurjchem-119 470 41 was be AUX eurjchem-119 470 42     SPACE eurjchem-119 470 43 not not PART eurjchem-119 470 44     SPACE eurjchem-119 470 45 directed direct VERB eurjchem-119 470 46     SPACE eurjchem-119 470 47 toward toward ADP eurjchem-119 470 48     SPACE eurjchem-119 470 49 cix cix PROPN eurjchem-119 470 50 . . PROPN eurjchem-119 470 51     SPACE eurjchem-119 470 52 however however ADV eurjchem-119 470 53 , , PUNCT eurjchem-119 470 54     SPACE eurjchem-119 470 55 the the DET eurjchem-119 470 56     SPACE eurjchem-119 470 57 shape shape NOUN eurjchem-119 470 58     SPACE eurjchem-119 470 59 of of ADP eurjchem-119 470 60     SPACE eurjchem-119 470 61 the the DET eurjchem-119 470 62     SPACE eurjchem-119 470 63 first first ADJ eurjchem-119 470 64     SPACE eurjchem-119 470 65 excited excited ADJ eurjchem-119 470 66     SPACE eurjchem-119 470 67 state state NOUN eurjchem-119 470 68     SPACE eurjchem-119 470 69 res re NOUN eurjchem-119 470 70     SPACE eurjchem-119 470 71 was be AUX eurjchem-119 470 72     SPACE eurjchem-119 470 73 found find VERB eurjchem-119 470 74     SPACE eurjchem-119 470 75 to to PART eurjchem-119 470 76     SPACE eurjchem-119 470 77 be be AUX eurjchem-119 470 78     SPACE eurjchem-119 470 79 useful useful ADJ eurjchem-119 470 80     SPACE eurjchem-119 470 81 in in ADP eurjchem-119 470 82     SPACE eurjchem-119 470 83 interpretation interpretation NOUN eurjchem-119 470 84     SPACE eurjchem-119 470 85 of of ADP eurjchem-119 470 86     SPACE eurjchem-119 470 87 the the DET eurjchem-119 470 88     SPACE eurjchem-119 470 89 ultrafast ultrafast NOUN eurjchem-119 470 90     SPACE eurjchem-119 470 91 ring‐closure ring‐closure NOUN eurjchem-119 470 92     SPACE eurjchem-119 470 93 and and CCONJ eurjchem-119 470 94     SPACE eurjchem-119 470 95 a a DET eurjchem-119 470 96     SPACE eurjchem-119 470 97 relatively relatively ADV eurjchem-119 470 98     SPACE eurjchem-119 470 99 low low ADJ eurjchem-119 470 100     SPACE eurjchem-119 470 101 quantum quantum NOUN eurjchem-119 470 102     SPACE eurjchem-119 470 103 yield yield NOUN eurjchem-119 470 104     SPACE eurjchem-119 470 105 observed observe VERB eurjchem-119 470 106     SPACE eurjchem-119 470 107 for for ADP eurjchem-119 470 108     SPACE eurjchem-119 470 109 the the DET eurjchem-119 470 110     SPACE eurjchem-119 470 111 ring‐opening ring‐opening NOUN eurjchem-119 470 112     SPACE eurjchem-119 470 113 reaction reaction NOUN eurjchem-119 470 114 . . PUNCT eurjchem-119 470 115     SPACE eurjchem-119 470 116 stepwise stepwise NOUN eurjchem-119 470 117     SPACE eurjchem-119 470 118 multiphoton multiphoton NOUN eurjchem-119 470 119     SPACE eurjchem-119 470 120 processes process NOUN eurjchem-119 470 121     SPACE eurjchem-119 470 122 in in ADP eurjchem-119 470 123     SPACE eurjchem-119 470 124 dithienylethene dithienylethene NOUN eurjchem-119 470 125     SPACE eurjchem-119 470 126 were be AUX eurjchem-119 470 127     SPACE eurjchem-119 470 128 studied study VERB eurjchem-119 470 129     SPACE eurjchem-119 470 130 in in ADP eurjchem-119 470 131     SPACE eurjchem-119 470 132 ref ref NOUN eurjchem-119 470 133 . . PUNCT eurjchem-119 470 134     SPACE eurjchem-119 471 1 [ [ X eurjchem-119 471 2 178 178 NUM eurjchem-119 471 3 ] ] SYM eurjchem-119 471 4     SPACE eurjchem-119 471 5 the the DET eurjchem-119 471 6     SPACE eurjchem-119 471 7 res re NOUN eurjchem-119 471 8     SPACE eurjchem-119 471 9 of of ADP eurjchem-119 471 10     SPACE eurjchem-119 471 11 several several ADJ eurjchem-119 471 12     SPACE eurjchem-119 471 13 lowest low ADJ eurjchem-119 471 14     SPACE eurjchem-119 471 15 singlet singlet NOUN eurjchem-119 471 16     SPACE eurjchem-119 471 17 excited excited ADJ eurjchem-119 471 18     SPACE eurjchem-119 471 19 states state NOUN eurjchem-119 471 20     SPACE eurjchem-119 471 21 were be AUX eurjchem-119 471 22     SPACE eurjchem-119 471 23 calculated calculate VERB eurjchem-119 471 24     SPACE eurjchem-119 471 25 at at ADP eurjchem-119 471 26     SPACE eurjchem-119 471 27 cas(10,10)/6‐31 cas(10,10)/6‐31 ADP eurjchem-119 471 28 g g NOUN eurjchem-119 471 29     SPACE eurjchem-119 471 30 and and CCONJ eurjchem-119 471 31     SPACE eurjchem-119 471 32 cas(12,14)/6‐31 cas(12,14)/6‐31 PRON eurjchem-119 471 33 g g NOUN eurjchem-119 471 34     SPACE eurjchem-119 471 35 theory theory NOUN eurjchem-119 471 36     SPACE eurjchem-119 471 37 levels level NOUN eurjchem-119 471 38 . . PUNCT eurjchem-119 471 39     SPACE eurjchem-119 471 40 in in ADP eurjchem-119 471 41     SPACE eurjchem-119 471 42 all all DET eurjchem-119 471 43     SPACE eurjchem-119 471 44 three three NUM eurjchem-119 471 45     SPACE eurjchem-119 471 46 of of ADP eurjchem-119 471 47     SPACE eurjchem-119 471 48 the the DET eurjchem-119 471 49     SPACE eurjchem-119 471 50 excited excited ADJ eurjchem-119 471 51     SPACE eurjchem-119 471 52 states state NOUN eurjchem-119 471 53     SPACE eurjchem-119 471 54 reported report VERB eurjchem-119 471 55 , , PUNCT eurjchem-119 471 56     SPACE eurjchem-119 471 57 the the DET eurjchem-119 471 58     SPACE eurjchem-119 471 59 potential potential ADJ eurjchem-119 471 60     SPACE eurjchem-119 471 61 surfaces surface NOUN eurjchem-119 471 62     SPACE eurjchem-119 471 63 had have VERB eurjchem-119 471 64     SPACE eurjchem-119 471 65 a a DET eurjchem-119 471 66     SPACE eurjchem-119 471 67 barrier barrier NOUN eurjchem-119 471 68     SPACE eurjchem-119 471 69 to to ADP eurjchem-119 471 70     SPACE eurjchem-119 471 71 cycloreversion cycloreversion NOUN eurjchem-119 471 72 , , PUNCT eurjchem-119 471 73     SPACE eurjchem-119 471 74 located locate VERB eurjchem-119 471 75     SPACE eurjchem-119 471 76 between between ADP eurjchem-119 471 77     SPACE eurjchem-119 471 78 the the DET eurjchem-119 471 79     SPACE eurjchem-119 471 80 closed closed ADJ eurjchem-119 471 81     SPACE eurjchem-119 471 82 ring ring NOUN eurjchem-119 471 83     SPACE eurjchem-119 471 84 conformation conformation NOUN eurjchem-119 471 85     SPACE eurjchem-119 471 86 and and CCONJ eurjchem-119 471 87     SPACE eurjchem-119 471 88 the the DET eurjchem-119 471 89     SPACE eurjchem-119 471 90 pericyclic pericyclic NOUN eurjchem-119 471 91     SPACE eurjchem-119 471 92 minimum minimum NOUN eurjchem-119 471 93 . . PUNCT eurjchem-119 471 94     SPACE eurjchem-119 471 95 although although SCONJ eurjchem-119 471 96     SPACE eurjchem-119 471 97 the the DET eurjchem-119 471 98     SPACE eurjchem-119 471 99 crossover crossover NOUN eurjchem-119 471 100     SPACE eurjchem-119 471 101 between between ADP eurjchem-119 471 102     SPACE eurjchem-119 471 103 excited excited ADJ eurjchem-119 471 104     SPACE eurjchem-119 471 105 states state NOUN eurjchem-119 471 106     SPACE eurjchem-119 471 107 was be AUX eurjchem-119 471 108     SPACE eurjchem-119 471 109 not not PART eurjchem-119 471 110     SPACE eurjchem-119 471 111 found find VERB eurjchem-119 471 112     SPACE eurjchem-119 471 113 in in ADP eurjchem-119 471 114     SPACE eurjchem-119 471 115 that that DET eurjchem-119 471 116     SPACE eurjchem-119 471 117 study study NOUN eurjchem-119 471 118     SPACE eurjchem-119 471 119 ( ( PUNCT eurjchem-119 471 120 presumably presumably ADV eurjchem-119 471 121 , , PUNCT eurjchem-119 471 122     SPACE eurjchem-119 471 123 due due ADJ eurjchem-119 471 124     SPACE eurjchem-119 471 125 to to PART eurjchem-119 471 126     SPACE eurjchem-119 471 127 neglect neglect NOUN eurjchem-119 471 128     SPACE eurjchem-119 471 129 of of ADP eurjchem-119 471 130     SPACE eurjchem-119 471 131 dynamic dynamic ADJ eurjchem-119 471 132     SPACE eurjchem-119 471 133 electron electron NOUN eurjchem-119 471 134     SPACE eurjchem-119 471 135 correlation correlation NOUN eurjchem-119 471 136 ) ) PUNCT eurjchem-119 471 137 , , PUNCT eurjchem-119 471 138     SPACE eurjchem-119 471 139 the the DET eurjchem-119 471 140     SPACE eurjchem-119 471 141 height height NOUN eurjchem-119 471 142     SPACE eurjchem-119 471 143 of of ADP eurjchem-119 471 144     SPACE eurjchem-119 471 145 the the DET eurjchem-119 471 146     SPACE eurjchem-119 471 147 barrier barrier NOUN eurjchem-119 471 148     SPACE eurjchem-119 471 149 was be AUX eurjchem-119 471 150     SPACE eurjchem-119 471 151 found find VERB eurjchem-119 471 152     SPACE eurjchem-119 471 153 to to PART eurjchem-119 471 154     SPACE eurjchem-119 471 155 be be AUX eurjchem-119 471 156     SPACE eurjchem-119 471 157 much much ADJ eurjchem-119 471 158     SPACE eurjchem-119 471 159 lower low ADJ eurjchem-119 471 160     SPACE eurjchem-119 471 161 in in ADP eurjchem-119 471 162     SPACE eurjchem-119 471 163 higher high ADJ eurjchem-119 471 164     SPACE eurjchem-119 471 165 lying lie VERB eurjchem-119 471 166     SPACE eurjchem-119 471 167 states state NOUN eurjchem-119 471 168 . . PUNCT eurjchem-119 471 169     SPACE eurjchem-119 472 1 this this DET eurjchem-119 472 2     SPACE eurjchem-119 472 3 fact fact NOUN eurjchem-119 472 4     SPACE eurjchem-119 472 5 was be AUX eurjchem-119 472 6     SPACE eurjchem-119 472 7 used use VERB eurjchem-119 472 8     SPACE eurjchem-119 472 9 to to PART eurjchem-119 472 10     SPACE eurjchem-119 472 11 explain explain VERB eurjchem-119 472 12     SPACE eurjchem-119 472 13 the the DET eurjchem-119 472 14     SPACE eurjchem-119 472 15 experimentally experimentally ADV eurjchem-119 472 16     SPACE eurjchem-119 472 17 observed observe VERB eurjchem-119 472 18     SPACE eurjchem-119 472 19 sequential sequential ADJ eurjchem-119 472 20     SPACE eurjchem-119 472 21 two‐photon two‐photon NOUN eurjchem-119 472 22     SPACE eurjchem-119 472 23 photoinitiation photoinitiation NOUN eurjchem-119 472 24     SPACE eurjchem-119 472 25 ( ( PUNCT eurjchem-119 472 26 via via ADP eurjchem-119 472 27     SPACE eurjchem-119 472 28 excited excited ADJ eurjchem-119 472 29     SPACE eurjchem-119 472 30 state state NOUN eurjchem-119 472 31     SPACE eurjchem-119 472 32 absorption absorption NOUN eurjchem-119 472 33 ) ) PUNCT eurjchem-119 472 34     SPACE eurjchem-119 472 35 in in ADP eurjchem-119 472 36     SPACE eurjchem-119 472 37 this this DET eurjchem-119 472 38     SPACE eurjchem-119 472 39 system system NOUN eurjchem-119 472 40 . . PUNCT eurjchem-119 472 41     SPACE eurjchem-119 473 1 our our PRON eurjchem-119 473 2     SPACE eurjchem-119 473 3 approximations approximation NOUN eurjchem-119 473 4     SPACE eurjchem-119 473 5 of of ADP eurjchem-119 473 6     SPACE eurjchem-119 473 7 the the DET eurjchem-119 473 8     SPACE eurjchem-119 473 9 minimum minimum ADJ eurjchem-119 473 10     SPACE eurjchem-119 473 11 energy energy NOUN eurjchem-119 473 12     SPACE eurjchem-119 473 13 pathways pathway NOUN eurjchem-119 473 14     SPACE eurjchem-119 473 15 for for ADP eurjchem-119 473 16     SPACE eurjchem-119 473 17 the the DET eurjchem-119 473 18     SPACE eurjchem-119 473 19 ground ground NOUN eurjchem-119 473 20     SPACE eurjchem-119 473 21 and and CCONJ eurjchem-119 473 22     SPACE eurjchem-119 473 23 lowest low ADJ eurjchem-119 473 24     SPACE eurjchem-119 473 25 single single ADJ eurjchem-119 473 26     SPACE eurjchem-119 473 27 and and CCONJ eurjchem-119 473 28     SPACE eurjchem-119 473 29 double double ADJ eurjchem-119 473 30     SPACE eurjchem-119 473 31 excited excited ADJ eurjchem-119 473 32     SPACE eurjchem-119 473 33 states state NOUN eurjchem-119 473 34     SPACE eurjchem-119 473 35 are be AUX eurjchem-119 473 36     SPACE eurjchem-119 473 37 plotted plot VERB eurjchem-119 473 38     SPACE eurjchem-119 473 39 in in ADP eurjchem-119 473 40     SPACE eurjchem-119 473 41 figure figure NOUN eurjchem-119 473 42     SPACE eurjchem-119 473 43 8 8 NUM eurjchem-119 473 44 . . PUNCT eurjchem-119 473 45     SPACE eurjchem-119 474 1 one one NOUN eurjchem-119 474 2     SPACE eurjchem-119 474 3 can can AUX eurjchem-119 474 4     SPACE eurjchem-119 474 5 see see VERB eurjchem-119 474 6     SPACE eurjchem-119 474 7 that that PRON eurjchem-119 474 8     SPACE eurjchem-119 474 9 res re NOUN eurjchem-119 474 10     SPACE eurjchem-119 474 11 of of ADP eurjchem-119 474 12     SPACE eurjchem-119 474 13 the the DET eurjchem-119 474 14     SPACE eurjchem-119 474 15 1b 1b NUM eurjchem-119 474 16     SPACE eurjchem-119 474 17 state state NOUN eurjchem-119 474 18     SPACE eurjchem-119 474 19 has have VERB eurjchem-119 474 20     SPACE eurjchem-119 474 21 a a DET eurjchem-119 474 22     SPACE eurjchem-119 474 23 minimum minimum NOUN eurjchem-119 474 24     SPACE eurjchem-119 474 25 in in ADP eurjchem-119 474 26     SPACE eurjchem-119 474 27 the the DET eurjchem-119 474 28     SPACE eurjchem-119 474 29 closed closed ADJ eurjchem-119 474 30     SPACE eurjchem-119 474 31 form form NOUN eurjchem-119 474 32 , , PUNCT eurjchem-119 474 33     SPACE eurjchem-119 474 34 and and CCONJ eurjchem-119 474 35     SPACE eurjchem-119 474 36 monotonically monotonically ADV eurjchem-119 474 37     SPACE eurjchem-119 474 38 rises rise VERB eurjchem-119 474 39     SPACE eurjchem-119 474 40 to to ADP eurjchem-119 474 41     SPACE eurjchem-119 474 42 the the DET eurjchem-119 474 43     SPACE eurjchem-119 474 44 franck‐condon franck‐condon ADJ eurjchem-119 474 45     SPACE eurjchem-119 474 46 region region NOUN eurjchem-119 474 47     SPACE eurjchem-119 474 48 of of ADP eurjchem-119 474 49     SPACE eurjchem-119 474 50 the the DET eurjchem-119 474 51     SPACE eurjchem-119 474 52 open open ADJ eurjchem-119 474 53     SPACE eurjchem-119 474 54 form form NOUN eurjchem-119 474 55 . . PUNCT eurjchem-119 474 56     SPACE eurjchem-119 475 1 the the PRON eurjchem-119 475 2     SPACE eurjchem-119 475 3 doubly doubly ADV eurjchem-119 475 4     SPACE eurjchem-119 475 5 excited excite VERB eurjchem-119 475 6     SPACE eurjchem-119 475 7 2a 2a NUM eurjchem-119 475 8     SPACE eurjchem-119 475 9 state state NOUN eurjchem-119 475 10 , , PUNCT eurjchem-119 475 11     SPACE eurjchem-119 475 12 on on ADP eurjchem-119 475 13     SPACE eurjchem-119 475 14 the the DET eurjchem-119 475 15     SPACE eurjchem-119 475 16 other other ADJ eurjchem-119 475 17     SPACE eurjchem-119 475 18 hand hand NOUN eurjchem-119 475 19 , , PUNCT eurjchem-119 475 20     SPACE eurjchem-119 475 21 forms form NOUN eurjchem-119 475 22     SPACE eurjchem-119 475 23 pericyclic pericyclic NOUN eurjchem-119 475 24     SPACE eurjchem-119 475 25 minimum minimum NOUN eurjchem-119 475 26     SPACE eurjchem-119 475 27 and and CCONJ eurjchem-119 475 28     SPACE eurjchem-119 475 29 crosses crosse NOUN eurjchem-119 475 30     SPACE eurjchem-119 475 31 below below ADP eurjchem-119 475 32     SPACE eurjchem-119 475 33 the the DET eurjchem-119 475 34     SPACE eurjchem-119 475 35 1b 1b NUM eurjchem-119 475 36     SPACE eurjchem-119 475 37 state state NOUN eurjchem-119 475 38     SPACE eurjchem-119 475 39 in in ADP eurjchem-119 475 40     SPACE eurjchem-119 475 41 the the DET eurjchem-119 475 42     SPACE eurjchem-119 475 43 vicinity vicinity NOUN eurjchem-119 475 44     SPACE eurjchem-119 475 45 of of ADP eurjchem-119 475 46     SPACE eurjchem-119 475 47 cix cix PROPN eurjchem-119 475 48 . . PROPN eurjchem-119 475 49     SPACE eurjchem-119 475 50 therefore therefore ADV eurjchem-119 475 51 , , PUNCT eurjchem-119 475 52     SPACE eurjchem-119 475 53 the the DET eurjchem-119 475 54     SPACE eurjchem-119 475 55 excitation excitation NOUN eurjchem-119 475 56     SPACE eurjchem-119 475 57 of of ADP eurjchem-119 475 58     SPACE eurjchem-119 475 59 the the DET eurjchem-119 475 60     SPACE eurjchem-119 475 61 open open ADJ eurjchem-119 475 62     SPACE eurjchem-119 475 63 form form NOUN eurjchem-119 475 64     SPACE eurjchem-119 475 65 is be AUX eurjchem-119 475 66     SPACE eurjchem-119 475 67 followed follow VERB eurjchem-119 475 68     SPACE eurjchem-119 475 69 by by ADP eurjchem-119 475 70     SPACE eurjchem-119 475 71 the the DET eurjchem-119 475 72     SPACE eurjchem-119 475 73 ultrafast ultrafast ADJ eurjchem-119 475 74     SPACE eurjchem-119 475 75 barrierless barrierless NOUN eurjchem-119 475 76     SPACE eurjchem-119 475 77 relaxation relaxation NOUN eurjchem-119 475 78     SPACE eurjchem-119 475 79 into into ADP eurjchem-119 475 80     SPACE eurjchem-119 475 81 the the DET eurjchem-119 475 82     SPACE eurjchem-119 475 83 pericyclic pericyclic NOUN eurjchem-119 475 84     SPACE eurjchem-119 475 85 minimum minimum NOUN eurjchem-119 475 86     SPACE eurjchem-119 475 87 along along ADP eurjchem-119 475 88     SPACE eurjchem-119 475 89 1b 1b NUM eurjchem-119 475 90     SPACE eurjchem-119 475 91 and and CCONJ eurjchem-119 475 92     SPACE eurjchem-119 475 93 then then ADV eurjchem-119 475 94     SPACE eurjchem-119 475 95 2a 2a NUM eurjchem-119 475 96     SPACE eurjchem-119 475 97 res re NOUN eurjchem-119 475 98 , , PUNCT eurjchem-119 475 99     SPACE eurjchem-119 475 100 while while SCONJ eurjchem-119 475 101     SPACE eurjchem-119 475 102 the the DET eurjchem-119 475 103     SPACE eurjchem-119 475 104 excitation excitation NOUN eurjchem-119 475 105     SPACE eurjchem-119 475 106 of of ADP eurjchem-119 475 107     SPACE eurjchem-119 475 108 the the DET eurjchem-119 475 109     SPACE eurjchem-119 475 110 closed closed ADJ eurjchem-119 475 111     SPACE eurjchem-119 475 112 form form NOUN eurjchem-119 475 113     SPACE eurjchem-119 475 114 will will AUX eurjchem-119 475 115     SPACE eurjchem-119 475 116 populate populate VERB eurjchem-119 475 117     SPACE eurjchem-119 475 118 the the DET eurjchem-119 475 119     SPACE eurjchem-119 475 120 potential potential ADJ eurjchem-119 475 121     SPACE eurjchem-119 475 122 minimum minimum NOUN eurjchem-119 475 123     SPACE eurjchem-119 475 124 on on ADP eurjchem-119 475 125     SPACE eurjchem-119 475 126 the the DET eurjchem-119 475 127     SPACE eurjchem-119 475 128 excited excited ADJ eurjchem-119 475 129     SPACE eurjchem-119 475 130 state state NOUN eurjchem-119 475 131     SPACE eurjchem-119 475 132 surface surface NOUN eurjchem-119 475 133 . . PUNCT eurjchem-119 475 134     SPACE eurjchem-119 476 1 the the DET eurjchem-119 476 2     SPACE eurjchem-119 476 3 conversion conversion NOUN eurjchem-119 476 4     SPACE eurjchem-119 476 5 of of ADP eurjchem-119 476 6     SPACE eurjchem-119 476 7 the the DET eurjchem-119 476 8     SPACE eurjchem-119 476 9 excited excited ADJ eurjchem-119 476 10     SPACE eurjchem-119 476 11 closed closed ADJ eurjchem-119 476 12     SPACE eurjchem-119 476 13 form form NOUN eurjchem-119 476 14     SPACE eurjchem-119 476 15 into into ADP eurjchem-119 476 16     SPACE eurjchem-119 476 17 the the DET eurjchem-119 476 18     SPACE eurjchem-119 476 19 pericyclic pericyclic NOUN eurjchem-119 476 20     SPACE eurjchem-119 476 21 minimum minimum NOUN eurjchem-119 476 22     SPACE eurjchem-119 476 23 must must AUX eurjchem-119 476 24     SPACE eurjchem-119 476 25 first first ADV eurjchem-119 476 26     SPACE eurjchem-119 476 27 overcome overcome VERB eurjchem-119 476 28     SPACE eurjchem-119 476 29 a a DET eurjchem-119 476 30     SPACE eurjchem-119 476 31 small small ADJ eurjchem-119 476 32     SPACE eurjchem-119 476 33 ( ( PUNCT eurjchem-119 476 34 c.a c.a PROPN eurjchem-119 476 35 . . PROPN eurjchem-119 476 36     SPACE eurjchem-119 476 37 5 5 NUM eurjchem-119 476 38     SPACE eurjchem-119 476 39 kcal kcal PROPN eurjchem-119 476 40 / / SYM eurjchem-119 476 41 mol mol NOUN eurjchem-119 476 42 ) ) PUNCT eurjchem-119 476 43     SPACE eurjchem-119 476 44 potential potential ADJ eurjchem-119 476 45     SPACE eurjchem-119 476 46 energy energy NOUN eurjchem-119 476 47     SPACE eurjchem-119 476 48 barrier barrier NOUN eurjchem-119 476 49 , , PUNCT eurjchem-119 476 50     SPACE eurjchem-119 476 51 which which PRON eurjchem-119 476 52     SPACE eurjchem-119 476 53 leads lead VERB eurjchem-119 476 54     SPACE eurjchem-119 476 55 to to ADP eurjchem-119 476 56     SPACE eurjchem-119 476 57 relatively relatively ADV eurjchem-119 476 58     SPACE eurjchem-119 476 59 slow slow ADJ eurjchem-119 476 60     SPACE eurjchem-119 476 61 cycloreversion cycloreversion NOUN eurjchem-119 476 62 . . PUNCT eurjchem-119 476 63     SPACE eurjchem-119 477 1 the the DET eurjchem-119 477 2     SPACE eurjchem-119 477 3 excited excited ADJ eurjchem-119 477 4     SPACE eurjchem-119 477 5 state state NOUN eurjchem-119 477 6     SPACE eurjchem-119 477 7 absorption absorption NOUN eurjchem-119 477 8     SPACE eurjchem-119 477 9 will will AUX eurjchem-119 477 10     SPACE eurjchem-119 477 11 then then ADV eurjchem-119 477 12     SPACE eurjchem-119 477 13 bring bring VERB eurjchem-119 477 14     SPACE eurjchem-119 477 15 the the DET eurjchem-119 477 16     SPACE eurjchem-119 477 17 system system NOUN eurjchem-119 477 18     SPACE eurjchem-119 477 19 from from ADP eurjchem-119 477 20     SPACE eurjchem-119 477 21 1b 1b NUM eurjchem-119 477 22     SPACE eurjchem-119 477 23 to to ADP eurjchem-119 477 24     SPACE eurjchem-119 477 25 2a 2a NUM eurjchem-119 477 26     SPACE eurjchem-119 477 27 state state NOUN eurjchem-119 477 28 , , PUNCT eurjchem-119 477 29     SPACE eurjchem-119 477 30 followed follow VERB eurjchem-119 477 31     SPACE eurjchem-119 477 32 by by ADP eurjchem-119 477 33     SPACE eurjchem-119 477 34 the the DET eurjchem-119 477 35     SPACE eurjchem-119 477 36 barrierless barrierless NOUN eurjchem-119 477 37     SPACE eurjchem-119 477 38 relaxation relaxation NOUN eurjchem-119 477 39     SPACE eurjchem-119 477 40 toward toward ADP eurjchem-119 477 41     SPACE eurjchem-119 477 42 the the DET eurjchem-119 477 43     SPACE eurjchem-119 477 44 cix cix PROPN eurjchem-119 477 45 . . PROPN eurjchem-119 477 46     SPACE eurjchem-119 477 47 thus thus ADV eurjchem-119 477 48 , , PUNCT eurjchem-119 477 49     SPACE eurjchem-119 477 50 res re NOUN eurjchem-119 477 51     SPACE eurjchem-119 477 52 explain explain VERB eurjchem-119 477 53     SPACE eurjchem-119 477 54 both both DET eurjchem-119 477 55     SPACE eurjchem-119 477 56 slow slow ADJ eurjchem-119 477 57     SPACE eurjchem-119 477 58 cycloreversion cycloreversion NOUN eurjchem-119 477 59     SPACE eurjchem-119 477 60 and and CCONJ eurjchem-119 477 61     SPACE eurjchem-119 477 62 ultrafast ultrafast NOUN eurjchem-119 477 63     SPACE eurjchem-119 477 64 photoswitching photoswitching NOUN eurjchem-119 477 65     SPACE eurjchem-119 477 66 upon upon SCONJ eurjchem-119 477 67     SPACE eurjchem-119 477 68 the the DET eurjchem-119 477 69     SPACE eurjchem-119 477 70 sequential sequential ADJ eurjchem-119 477 71     SPACE eurjchem-119 477 72 two‐photon two‐photon NOUN eurjchem-119 477 73     SPACE eurjchem-119 477 74 absorption absorption NOUN eurjchem-119 477 75 . . PUNCT eurjchem-119 477 76             SPACE eurjchem-119 477 77 figure figure NOUN eurjchem-119 477 78     SPACE eurjchem-119 477 79 8 8 NUM eurjchem-119 477 80 . . PUNCT eurjchem-119 477 81     SPACE eurjchem-119 477 82 relaxed relax VERB eurjchem-119 477 83     SPACE eurjchem-119 477 84 energy energy NOUN eurjchem-119 477 85     SPACE eurjchem-119 477 86 scan scan NOUN eurjchem-119 477 87     SPACE eurjchem-119 477 88 for for ADP eurjchem-119 477 89     SPACE eurjchem-119 477 90 the the DET eurjchem-119 477 91     SPACE eurjchem-119 477 92 ground ground NOUN eurjchem-119 477 93     SPACE eurjchem-119 477 94 ( ( PUNCT eurjchem-119 477 95 s0 s0 PROPN eurjchem-119 477 96 , , PUNCT eurjchem-119 477 97     SPACE eurjchem-119 477 98 1a 1a NOUN eurjchem-119 477 99 ) ) PUNCT eurjchem-119 477 100 , , PUNCT eurjchem-119 477 101     SPACE eurjchem-119 477 102 single single ADJ eurjchem-119 477 103     SPACE eurjchem-119 477 104 excited excited ADJ eurjchem-119 477 105     SPACE eurjchem-119 477 106 ( ( PUNCT eurjchem-119 477 107 s1 s1 NOUN eurjchem-119 477 108 , , PUNCT eurjchem-119 477 109     SPACE eurjchem-119 477 110 1b 1b NUM eurjchem-119 477 111 ) ) PUNCT eurjchem-119 477 112     SPACE eurjchem-119 477 113 and and CCONJ eurjchem-119 477 114     SPACE eurjchem-119 477 115 double double ADJ eurjchem-119 477 116     SPACE eurjchem-119 477 117 excited excited ADJ eurjchem-119 477 118     SPACE eurjchem-119 477 119 states state NOUN eurjchem-119 477 120     SPACE eurjchem-119 477 121 ( ( PUNCT eurjchem-119 477 122 s2 s2 PROPN eurjchem-119 477 123 , , PUNCT eurjchem-119 477 124     SPACE eurjchem-119 477 125 2a 2a NUM eurjchem-119 477 126 ) ) PUNCT eurjchem-119 477 127     SPACE eurjchem-119 477 128 along along ADP eurjchem-119 477 129     SPACE eurjchem-119 477 130 the the DET eurjchem-119 477 131     SPACE eurjchem-119 477 132 reaction reaction NOUN eurjchem-119 477 133     SPACE eurjchem-119 477 134 pathway pathway NOUN eurjchem-119 477 135     SPACE eurjchem-119 477 136 of of ADP eurjchem-119 477 137     SPACE eurjchem-119 477 138 the the DET eurjchem-119 477 139     SPACE eurjchem-119 477 140 ring‐ ring‐ NOUN eurjchem-119 477 141 closing closing NOUN eurjchem-119 477 142     SPACE eurjchem-119 477 143 c1 c1 NOUN eurjchem-119 477 144 … … SYM eurjchem-119 477 145 c6 c6 PROPN eurjchem-119 477 146     SPACE eurjchem-119 477 147 bond bond NOUN eurjchem-119 477 148     SPACE eurjchem-119 477 149 in in ADP eurjchem-119 477 150     SPACE eurjchem-119 477 151 the the DET eurjchem-119 477 152     SPACE eurjchem-119 477 153 dithioarylethene dithioarylethene ADJ eurjchem-119 477 154     SPACE eurjchem-119 477 155 system system NOUN eurjchem-119 477 156 , , PUNCT eurjchem-119 477 157     SPACE eurjchem-119 477 158 predicted predict VERB eurjchem-119 477 159     SPACE eurjchem-119 477 160 at at ADP eurjchem-119 477 161     SPACE eurjchem-119 477 162 the the DET eurjchem-119 477 163     SPACE eurjchem-119 477 164 atda‐ atda‐ NOUN eurjchem-119 477 165 udft/6‐31g//sts‐dft/6‐31 udft/6‐31g//sts‐dft/6‐31 ADV eurjchem-119 477 166 g g NOUN eurjchem-119 477 167     SPACE eurjchem-119 477 168 theory theory NOUN eurjchem-119 477 169     SPACE eurjchem-119 477 170 level level NOUN eurjchem-119 477 171 , , PUNCT eurjchem-119 477 172     SPACE eurjchem-119 477 173 using use VERB eurjchem-119 477 174     SPACE eurjchem-119 477 175 the the DET eurjchem-119 477 176     SPACE eurjchem-119 477 177 m05‐2x m05‐2x NUM eurjchem-119 477 178     SPACE eurjchem-119 477 179 exchange‐ exchange‐ NOUN eurjchem-119 477 180 correlation correlation NOUN eurjchem-119 477 181     SPACE eurjchem-119 477 182 functional functional ADJ eurjchem-119 477 183 . . PUNCT eurjchem-119 477 184     SPACE eurjchem-119 478 1 the the DET eurjchem-119 478 2     SPACE eurjchem-119 478 3 legend legend NOUN eurjchem-119 478 4     SPACE eurjchem-119 478 5 is be AUX eurjchem-119 478 6     SPACE eurjchem-119 478 7 the the DET eurjchem-119 478 8     SPACE eurjchem-119 478 9 same same ADJ eurjchem-119 478 10     SPACE eurjchem-119 478 11 as as ADP eurjchem-119 478 12     SPACE eurjchem-119 478 13 in in ADP eurjchem-119 478 14     SPACE eurjchem-119 478 15 figure figure NOUN eurjchem-119 478 16     SPACE eurjchem-119 478 17 6 6 NUM eurjchem-119 478 18 . . PUNCT eurjchem-119 478 19                 SPACE eurjchem-119 478 20 3.4 3.4 NUM eurjchem-119 478 21 . . PUNCT eurjchem-119 478 22     SPACE eurjchem-119 478 23 application application NOUN eurjchem-119 478 24     SPACE eurjchem-119 478 25 to to ADP eurjchem-119 478 26     SPACE eurjchem-119 478 27 the the DET eurjchem-119 478 28     SPACE eurjchem-119 478 29 prototype prototype NOUN eurjchem-119 478 30     SPACE eurjchem-119 478 31 photoswitching photoswitche VERB eurjchem-119 478 32     SPACE eurjchem-119 478 33 molecule molecule NOUN eurjchem-119 478 34         SPACE eurjchem-119 478 35 compound compound NOUN eurjchem-119 478 36     SPACE eurjchem-119 478 37 2b 2b NUM eurjchem-119 478 38     SPACE eurjchem-119 478 39 ( ( PUNCT eurjchem-119 478 40 scheme scheme NOUN eurjchem-119 478 41     SPACE eurjchem-119 478 42 4 4 NUM eurjchem-119 478 43 ) ) PUNCT eurjchem-119 478 44     SPACE eurjchem-119 478 45 was be AUX eurjchem-119 478 46     SPACE eurjchem-119 478 47 recently recently ADV eurjchem-119 478 48     SPACE eurjchem-119 478 49 synthesized synthesize VERB eurjchem-119 478 50     SPACE eurjchem-119 478 51 by by ADP eurjchem-119 478 52     SPACE eurjchem-119 478 53 belfield belfield PROPN eurjchem-119 478 54     SPACE eurjchem-119 478 55 et et PROPN eurjchem-119 478 56     SPACE eurjchem-119 478 57 al al PROPN eurjchem-119 478 58 . . PROPN eurjchem-119 478 59     SPACE eurjchem-119 479 1 [ [ X eurjchem-119 479 2 152 152 NUM eurjchem-119 479 3 ] ] PUNCT eurjchem-119 479 4 . . PUNCT eurjchem-119 479 5     SPACE eurjchem-119 479 6 they they PRON eurjchem-119 479 7     SPACE eurjchem-119 479 8 covalently covalently ADV eurjchem-119 479 9     SPACE eurjchem-119 479 10 attached attach VERB eurjchem-119 479 11     SPACE eurjchem-119 479 12 the the DET eurjchem-119 479 13     SPACE eurjchem-119 479 14 diphenylaminofluorene diphenylaminofluorene NOUN eurjchem-119 479 15     SPACE eurjchem-119 479 16 moiety moiety NOUN eurjchem-119 479 17     SPACE eurjchem-119 479 18 to to ADP eurjchem-119 479 19     SPACE eurjchem-119 479 20 the the DET eurjchem-119 479 21     SPACE eurjchem-119 479 22 compound compound NOUN eurjchem-119 479 23     SPACE eurjchem-119 479 24 2a 2a NUM eurjchem-119 479 25 . . PUNCT eurjchem-119 479 26     SPACE eurjchem-119 479 27 ress ress NOUN eurjchem-119 479 28     SPACE eurjchem-119 479 29 for for ADP eurjchem-119 479 30     SPACE eurjchem-119 479 31 2a 2a NUM eurjchem-119 479 32     SPACE eurjchem-119 479 33 are be AUX eurjchem-119 479 34     SPACE eurjchem-119 479 35 plotted plot VERB eurjchem-119 479 36     SPACE eurjchem-119 479 37 in in ADP eurjchem-119 479 38     SPACE eurjchem-119 479 39 figure figure NOUN eurjchem-119 479 40     SPACE eurjchem-119 479 41 9 9 NUM eurjchem-119 479 42 , , PUNCT eurjchem-119 479 43     SPACE eurjchem-119 479 44 and and CCONJ eurjchem-119 479 45     SPACE eurjchem-119 479 46 indicate indicate VERB eurjchem-119 479 47     SPACE eurjchem-119 479 48 that that SCONJ eurjchem-119 479 49     SPACE eurjchem-119 479 50 the the DET eurjchem-119 479 51     SPACE eurjchem-119 479 52 excited excited ADJ eurjchem-119 479 53     SPACE eurjchem-119 479 54 state state NOUN eurjchem-119 479 55     SPACE eurjchem-119 479 56 of of ADP eurjchem-119 479 57     SPACE eurjchem-119 479 58 the the DET eurjchem-119 479 59     SPACE eurjchem-119 479 60 open open ADJ eurjchem-119 479 61     SPACE eurjchem-119 479 62 form form NOUN eurjchem-119 479 63     SPACE eurjchem-119 479 64 relaxes relax VERB eurjchem-119 479 65     SPACE eurjchem-119 479 66 barrierlessly barrierlessly ADV eurjchem-119 479 67     SPACE eurjchem-119 479 68 to to ADP eurjchem-119 479 69     SPACE eurjchem-119 479 70 the the DET eurjchem-119 479 71     SPACE eurjchem-119 479 72 pericyclic pericyclic NOUN eurjchem-119 479 73     SPACE eurjchem-119 479 74 minimum minimum NOUN eurjchem-119 479 75 , , PUNCT eurjchem-119 479 76     SPACE eurjchem-119 479 77 while while SCONJ eurjchem-119 479 78     SPACE eurjchem-119 479 79 the the DET eurjchem-119 479 80     SPACE eurjchem-119 479 81 closed closed ADJ eurjchem-119 479 82     SPACE eurjchem-119 479 83 form form NOUN eurjchem-119 479 84     SPACE eurjchem-119 479 85 in in ADP eurjchem-119 479 86     SPACE eurjchem-119 479 87 its its PRON eurjchem-119 479 88     SPACE eurjchem-119 479 89 lowest low ADJ eurjchem-119 479 90     SPACE eurjchem-119 479 91 excited excited ADJ eurjchem-119 479 92     SPACE eurjchem-119 479 93 state state NOUN eurjchem-119 479 94     SPACE eurjchem-119 479 95 is be AUX eurjchem-119 479 96     SPACE eurjchem-119 479 97 separated separate VERB eurjchem-119 479 98     SPACE eurjchem-119 479 99 from from ADP eurjchem-119 479 100     SPACE eurjchem-119 479 101 the the DET eurjchem-119 479 102     SPACE eurjchem-119 479 103 pericyclic pericyclic NOUN eurjchem-119 479 104     SPACE eurjchem-119 479 105 minimum minimum NOUN eurjchem-119 479 106     SPACE eurjchem-119 479 107 by by ADP eurjchem-119 479 108     SPACE eurjchem-119 479 109 a a DET eurjchem-119 479 110     SPACE eurjchem-119 479 111 sizable sizable ADJ eurjchem-119 479 112     SPACE eurjchem-119 479 113 potential potential ADJ eurjchem-119 479 114     SPACE eurjchem-119 479 115 energy energy NOUN eurjchem-119 479 116     SPACE eurjchem-119 479 117 barrier barrier NOUN eurjchem-119 479 118 . . PUNCT eurjchem-119 479 119     SPACE eurjchem-119 479 120 therefore therefore ADV eurjchem-119 479 121 , , PUNCT eurjchem-119 479 122     SPACE eurjchem-119 479 123 atda‐udft//sts‐dft atda‐udft//sts‐dft PROPN eurjchem-119 479 124     SPACE eurjchem-119 479 125 method method NOUN eurjchem-119 479 126     SPACE eurjchem-119 479 127 predicts predict VERB eurjchem-119 479 128     SPACE eurjchem-119 479 129 2a 2a NUM eurjchem-119 479 130     SPACE eurjchem-119 479 131 to to PART eurjchem-119 479 132     SPACE eurjchem-119 479 133 undergo undergo VERB eurjchem-119 479 134     SPACE eurjchem-119 479 135 ultrafast ultrafast ADJ eurjchem-119 479 136     SPACE eurjchem-119 479 137 photochemical photochemical ADJ eurjchem-119 479 138     SPACE eurjchem-119 479 139 cyclization cyclization NOUN eurjchem-119 479 140 , , PUNCT eurjchem-119 479 141     SPACE eurjchem-119 479 142 while while SCONJ eurjchem-119 479 143     SPACE eurjchem-119 479 144 the the DET eurjchem-119 479 145     SPACE eurjchem-119 479 146 cycloreversion cycloreversion NOUN eurjchem-119 479 147     SPACE eurjchem-119 479 148 is be AUX eurjchem-119 479 149     SPACE eurjchem-119 479 150 expected expect VERB eurjchem-119 479 151     SPACE eurjchem-119 479 152 to to PART eurjchem-119 479 153     SPACE eurjchem-119 479 154 be be AUX eurjchem-119 479 155     SPACE eurjchem-119 479 156 slow slow ADJ eurjchem-119 479 157 , , PUNCT eurjchem-119 479 158     SPACE eurjchem-119 479 159 in in ADP eurjchem-119 479 160     SPACE eurjchem-119 479 161 agreement agreement NOUN eurjchem-119 479 162     SPACE eurjchem-119 479 163 with with ADP eurjchem-119 479 164     SPACE eurjchem-119 479 165 experimental experimental ADJ eurjchem-119 479 166     SPACE eurjchem-119 479 167 data datum NOUN eurjchem-119 479 168     SPACE eurjchem-119 480 1 [ [ X eurjchem-119 480 2 179 179 NUM eurjchem-119 480 3 ] ] PUNCT eurjchem-119 480 4 . . PUNCT eurjchem-119 480 5     SPACE eurjchem-119 481 1 in in ADP eurjchem-119 481 2     SPACE eurjchem-119 481 3 the the DET eurjchem-119 481 4     SPACE eurjchem-119 481 5 experiment experiment NOUN eurjchem-119 481 6 , , PUNCT eurjchem-119 481 7     SPACE eurjchem-119 481 8 compound compound NOUN eurjchem-119 481 9     SPACE eurjchem-119 481 10 2a 2a NUM eurjchem-119 481 11     SPACE eurjchem-119 481 12 was be AUX eurjchem-119 481 13     SPACE eurjchem-119 481 14 doped dope VERB eurjchem-119 481 15     SPACE eurjchem-119 481 16 into into ADP eurjchem-119 481 17     SPACE eurjchem-119 481 18 the the DET eurjchem-119 481 19     SPACE eurjchem-119 481 20 polymer polymer NOUN eurjchem-119 481 21     SPACE eurjchem-119 481 22 matrices matrix NOUN eurjchem-119 481 23     SPACE eurjchem-119 481 24 ( ( PUNCT eurjchem-119 481 25 polyvinylcarbazol polyvinylcarbazol VERB eurjchem-119 481 26     SPACE eurjchem-119 481 27 and and CCONJ eurjchem-119 481 28     SPACE eurjchem-119 481 29 polymethylmethacrylate polymethylmethacrylate NOUN eurjchem-119 481 30 ) ) PUNCT eurjchem-119 481 31 . . PUNCT eurjchem-119 481 32     SPACE eurjchem-119 482 1 in in ADP eurjchem-119 482 2     SPACE eurjchem-119 482 3 either either PRON eurjchem-119 482 4     SPACE eurjchem-119 482 5 case case NOUN eurjchem-119 482 6     SPACE eurjchem-119 482 7 the the DET eurjchem-119 482 8     SPACE eurjchem-119 482 9 rate rate NOUN eurjchem-119 482 10     SPACE eurjchem-119 482 11 constant constant ADJ eurjchem-119 482 12     SPACE eurjchem-119 482 13 of of ADP eurjchem-119 482 14     SPACE eurjchem-119 482 15 the the DET eurjchem-119 482 16     SPACE eurjchem-119 482 17 coloring coloring NOUN eurjchem-119 482 18     SPACE eurjchem-119 482 19 process process NOUN eurjchem-119 482 20     SPACE eurjchem-119 482 21 ( ( PUNCT eurjchem-119 482 22 cyclization cyclization NOUN eurjchem-119 482 23 ) ) PUNCT eurjchem-119 482 24     SPACE eurjchem-119 482 25 was be AUX eurjchem-119 482 26     SPACE eurjchem-119 482 27 found find VERB eurjchem-119 482 28     SPACE eurjchem-119 482 29 more more ADJ eurjchem-119 482 30     SPACE eurjchem-119 482 31 than than ADP eurjchem-119 482 32     SPACE eurjchem-119 482 33 twice twice ADV eurjchem-119 482 34     SPACE eurjchem-119 482 35 higher high ADJ eurjchem-119 482 36     SPACE eurjchem-119 482 37 than than ADP eurjchem-119 482 38     SPACE eurjchem-119 482 39 the the DET eurjchem-119 482 40     SPACE eurjchem-119 482 41 rate rate NOUN eurjchem-119 482 42     SPACE eurjchem-119 482 43 of of ADP eurjchem-119 482 44     SPACE eurjchem-119 482 45 the the DET eurjchem-119 482 46     SPACE eurjchem-119 482 47 bleaching bleaching NOUN eurjchem-119 482 48     SPACE eurjchem-119 482 49 process process NOUN eurjchem-119 482 50     SPACE eurjchem-119 482 51 ( ( PUNCT eurjchem-119 482 52 cycloreversion cycloreversion NOUN eurjchem-119 482 53 ) ) PUNCT eurjchem-119 482 54 . . PUNCT eurjchem-119 482 55     SPACE eurjchem-119 483 1 the the DET eurjchem-119 483 2     SPACE eurjchem-119 483 3 absorption absorption NOUN eurjchem-119 483 4     SPACE eurjchem-119 483 5 spectrum spectrum NOUN eurjchem-119 483 6     SPACE eurjchem-119 483 7 of of ADP eurjchem-119 483 8     SPACE eurjchem-119 483 9 diarylethene diarylethene PROPN eurjchem-119 483 10     SPACE eurjchem-119 483 11 2a 2a NUM eurjchem-119 483 12     SPACE eurjchem-119 483 13 in in ADP eurjchem-119 483 14     SPACE eurjchem-119 483 15 the the DET eurjchem-119 483 16     SPACE eurjchem-119 483 17 closed closed ADJ eurjchem-119 483 18     SPACE eurjchem-119 483 19 form form NOUN eurjchem-119 483 20     SPACE eurjchem-119 483 21 has have VERB eurjchem-119 483 22     SPACE eurjchem-119 483 23 two two NUM eurjchem-119 483 24     SPACE eurjchem-119 483 25 bands band NOUN eurjchem-119 483 26     SPACE eurjchem-119 483 27 ( ( PUNCT eurjchem-119 483 28 at at ADP eurjchem-119 483 29     SPACE eurjchem-119 483 30 470–550 470–550 NUM eurjchem-119 483 31     SPACE eurjchem-119 483 32 nm nm NOUN eurjchem-119 483 33     SPACE eurjchem-119 483 34 and and CCONJ eurjchem-119 483 35     SPACE eurjchem-119 483 36 360–390 360–390 NUM eurjchem-119 483 37     SPACE eurjchem-119 483 38 nm nm NOUN eurjchem-119 483 39 ) ) PUNCT eurjchem-119 483 40 . . PUNCT eurjchem-119 483 41     SPACE eurjchem-119 484 1 td‐dft td‐dft NOUN eurjchem-119 484 2     SPACE eurjchem-119 484 3 calculations calculation NOUN eurjchem-119 484 4     SPACE eurjchem-119 484 5 for for ADP eurjchem-119 484 6     SPACE eurjchem-119 484 7 gas gas NOUN eurjchem-119 484 8     SPACE eurjchem-119 484 9 phase phase NOUN eurjchem-119 484 10     SPACE eurjchem-119 484 11 yield yield NOUN eurjchem-119 484 12     SPACE eurjchem-119 484 13 the the DET eurjchem-119 484 14     SPACE eurjchem-119 484 15 absorption absorption NOUN eurjchem-119 484 16     SPACE eurjchem-119 484 17 maximum maximum NOUN eurjchem-119 484 18     SPACE eurjchem-119 484 19 with with ADP eurjchem-119 484 20     SPACE eurjchem-119 484 21 a a DET eurjchem-119 484 22     SPACE eurjchem-119 484 23 considerable considerable ADJ eurjchem-119 484 24     SPACE eurjchem-119 484 25 blue blue ADJ eurjchem-119 484 26     SPACE eurjchem-119 484 27 shift shift NOUN eurjchem-119 484 28 , , PUNCT eurjchem-119 484 29     SPACE eurjchem-119 484 30 when when SCONJ eurjchem-119 484 31     SPACE eurjchem-119 484 32 compared compare VERB eurjchem-119 484 33     SPACE eurjchem-119 484 34 to to ADP eurjchem-119 484 35     SPACE eurjchem-119 484 36 the the DET eurjchem-119 484 37     SPACE eurjchem-119 484 38 experiment experiment NOUN eurjchem-119 484 39     SPACE eurjchem-119 484 40 ( ( PUNCT eurjchem-119 484 41 the the DET eurjchem-119 484 42     SPACE eurjchem-119 484 43 lowest low ADJ eurjchem-119 484 44     SPACE eurjchem-119 484 45 vertical vertical ADJ eurjchem-119 484 46     SPACE eurjchem-119 484 47 singlet singlet NOUN eurjchem-119 484 48     SPACE eurjchem-119 484 49 excitations excitation NOUN eurjchem-119 484 50     SPACE eurjchem-119 484 51 are be AUX eurjchem-119 484 52     SPACE eurjchem-119 484 53 at at ADP eurjchem-119 484 54     SPACE eurjchem-119 484 55 423 423 NUM eurjchem-119 484 56     SPACE eurjchem-119 484 57 and and CCONJ eurjchem-119 484 58     SPACE eurjchem-119 484 59 324 324 NUM eurjchem-119 484 60     SPACE eurjchem-119 484 61 nm nm VERB eurjchem-119 484 62     SPACE eurjchem-119 484 63 for for ADP eurjchem-119 484 64     SPACE eurjchem-119 484 65 the the DET eurjchem-119 484 66     SPACE eurjchem-119 484 67 closed closed ADJ eurjchem-119 484 68     SPACE eurjchem-119 484 69 ring ring NOUN eurjchem-119 484 70     SPACE eurjchem-119 484 71 geometry geometry NOUN eurjchem-119 484 72 ) ) PUNCT eurjchem-119 484 73 . . PUNCT eurjchem-119 484 74     SPACE eurjchem-119 485 1 upon upon SCONJ eurjchem-119 485 2     SPACE eurjchem-119 485 3 irradiation irradiation NOUN eurjchem-119 485 4     SPACE eurjchem-119 485 5 with with ADP eurjchem-119 485 6     SPACE eurjchem-119 485 7 visible visible ADJ eurjchem-119 485 8     SPACE eurjchem-119 485 9 light light NOUN eurjchem-119 485 10     SPACE eurjchem-119 485 11 in in ADP eurjchem-119 485 12     SPACE eurjchem-119 485 13 the the DET eurjchem-119 485 14     SPACE eurjchem-119 485 15 experiment experiment NOUN eurjchem-119 485 16 , , PUNCT eurjchem-119 485 17     SPACE eurjchem-119 485 18 the the DET eurjchem-119 485 19     SPACE eurjchem-119 485 20 first first ADJ eurjchem-119 485 21     SPACE eurjchem-119 485 22 band band NOUN eurjchem-119 485 23     SPACE eurjchem-119 485 24 disappears disappear VERB eurjchem-119 485 25     SPACE eurjchem-119 485 26 and and CCONJ eurjchem-119 485 27     SPACE eurjchem-119 485 28 the the DET eurjchem-119 485 29     SPACE eurjchem-119 485 30 second second ADJ eurjchem-119 485 31     SPACE eurjchem-119 485 32 one one NOUN eurjchem-119 485 33     SPACE eurjchem-119 485 34 is be AUX eurjchem-119 485 35     SPACE eurjchem-119 485 36 considerably considerably ADV eurjchem-119 485 37     SPACE eurjchem-119 485 38 reduced reduce VERB eurjchem-119 485 39     SPACE eurjchem-119 485 40 in in ADP eurjchem-119 485 41     SPACE eurjchem-119 485 42 intensity intensity NOUN eurjchem-119 485 43 . . PUNCT eurjchem-119 485 44     SPACE eurjchem-119 486 1 this this PRON eurjchem-119 486 2     SPACE eurjchem-119 486 3 is be AUX eurjchem-119 486 4     SPACE eurjchem-119 486 5 reproduced reproduce VERB eurjchem-119 486 6     SPACE eurjchem-119 486 7 by by ADP eurjchem-119 486 8     SPACE eurjchem-119 486 9 td‐ td‐ ADV eurjchem-119 486 10 dft dft PROPN eurjchem-119 486 11     SPACE eurjchem-119 486 12 calculations calculation NOUN eurjchem-119 486 13 . . PUNCT eurjchem-119 486 14     SPACE eurjchem-119 487 1 the the DET eurjchem-119 487 2     SPACE eurjchem-119 487 3 first first ADJ eurjchem-119 487 4     SPACE eurjchem-119 487 5 singlet singlet NOUN eurjchem-119 487 6     SPACE eurjchem-119 487 7 excited excited ADJ eurjchem-119 487 8     SPACE eurjchem-119 487 9 state state NOUN eurjchem-119 487 10     SPACE eurjchem-119 487 11 for for ADP eurjchem-119 487 12     SPACE eurjchem-119 487 13 the the DET eurjchem-119 487 14     SPACE eurjchem-119 487 15 open open ADJ eurjchem-119 487 16     SPACE eurjchem-119 487 17 form form NOUN eurjchem-119 487 18     SPACE eurjchem-119 487 19 2a 2a NUM eurjchem-119 487 20     SPACE eurjchem-119 487 21 is be AUX eurjchem-119 487 22     SPACE eurjchem-119 487 23 at at ADP eurjchem-119 487 24     SPACE eurjchem-119 487 25 386 386 NUM eurjchem-119 487 26     SPACE eurjchem-119 487 27 nm nm NOUN eurjchem-119 487 28 , , PUNCT eurjchem-119 487 29     SPACE eurjchem-119 487 30 but but CCONJ eurjchem-119 487 31     SPACE eurjchem-119 487 32 the the DET eurjchem-119 487 33     SPACE eurjchem-119 487 34 first first ADJ eurjchem-119 487 35     SPACE eurjchem-119 487 36 excitation excitation NOUN eurjchem-119 487 37     SPACE eurjchem-119 487 38 with with ADP eurjchem-119 487 39     SPACE eurjchem-119 487 40 sufficient sufficient ADJ eurjchem-119 487 41     SPACE eurjchem-119 487 42 oscillator oscillator NOUN eurjchem-119 487 43     SPACE eurjchem-119 487 44 strength strength NOUN eurjchem-119 487 45     SPACE eurjchem-119 487 46 is be AUX eurjchem-119 487 47     SPACE eurjchem-119 487 48 at at ADP eurjchem-119 487 49     SPACE eurjchem-119 487 50 216 216 NUM eurjchem-119 487 51     SPACE eurjchem-119 487 52 nm nm NOUN eurjchem-119 487 53 . . PUNCT eurjchem-119 487 54       SPACE eurjchem-119 487 55 the the DET eurjchem-119 487 56     SPACE eurjchem-119 487 57 diphenylaminofluorene diphenylaminofluorene NOUN eurjchem-119 487 58     SPACE eurjchem-119 487 59 substituent substituent NOUN eurjchem-119 487 60     SPACE eurjchem-119 487 61 was be AUX eurjchem-119 487 62     SPACE eurjchem-119 487 63 designed design VERB eurjchem-119 487 64     SPACE eurjchem-119 487 65 similar similar ADJ eurjchem-119 487 66     SPACE eurjchem-119 487 67 to to ADP eurjchem-119 487 68     SPACE eurjchem-119 487 69 other other ADJ eurjchem-119 487 70     SPACE eurjchem-119 487 71 fluorene‐based fluorene‐based ADJ eurjchem-119 487 72     SPACE eurjchem-119 487 73 donor‐fluorene‐donor donor‐fluorene‐donor NOUN eurjchem-119 487 74     SPACE eurjchem-119 487 75 and and CCONJ eurjchem-119 487 76     SPACE eurjchem-119 487 77 donor‐fluorene‐acceptor donor‐fluorene‐acceptor NOUN eurjchem-119 487 78     SPACE eurjchem-119 487 79 chromophores chromophore NOUN eurjchem-119 487 80 , , PUNCT eurjchem-119 487 81     SPACE eurjchem-119 487 82 previously previously ADV eurjchem-119 487 83     SPACE eurjchem-119 487 84 shown show VERB eurjchem-119 487 85     SPACE eurjchem-119 487 86 to to PART eurjchem-119 487 87     SPACE eurjchem-119 487 88 have have VERB eurjchem-119 487 89     SPACE eurjchem-119 487 90 a a DET eurjchem-119 487 91     SPACE eurjchem-119 487 92 large large ADJ eurjchem-119 487 93     SPACE eurjchem-119 487 94 2pa 2pa ADJ eurjchem-119 487 95     SPACE eurjchem-119 487 96 cross‐section cross‐section NOUN eurjchem-119 487 97     SPACE eurjchem-119 488 1 [ [ X eurjchem-119 488 2 180,181 180,181 NUM eurjchem-119 488 3 ] ] PUNCT eurjchem-119 488 4 . . PUNCT eurjchem-119 488 5     SPACE eurjchem-119 489 1 its its PRON eurjchem-119 489 2     SPACE eurjchem-119 489 3 attachment attachment NOUN eurjchem-119 489 4     SPACE eurjchem-119 489 5 to to ADP eurjchem-119 489 6     SPACE eurjchem-119 489 7 the the DET eurjchem-119 489 8     SPACE eurjchem-119 489 9 photoswitching photoswitche VERB eurjchem-119 489 10     SPACE eurjchem-119 489 11 core core NOUN eurjchem-119 489 12     SPACE eurjchem-119 489 13 2a 2a NUM eurjchem-119 489 14     SPACE eurjchem-119 489 15 ( ( PUNCT eurjchem-119 489 16 scheme scheme NOUN eurjchem-119 489 17     SPACE eurjchem-119 489 18 4 4 NUM eurjchem-119 489 19 ) ) PUNCT eurjchem-119 489 20     SPACE eurjchem-119 489 21 was be AUX eurjchem-119 489 22     SPACE eurjchem-119 489 23 expected expect VERB eurjchem-119 489 24     SPACE eurjchem-119 489 25 to to PART eurjchem-119 489 26     SPACE eurjchem-119 489 27 produce produce VERB eurjchem-119 489 28     SPACE eurjchem-119 489 29 an an DET eurjchem-119 489 30     SPACE eurjchem-119 489 31 enhanced enhanced ADJ eurjchem-119 489 32     SPACE eurjchem-119 489 33 photochromic photochromic ADJ eurjchem-119 489 34     SPACE eurjchem-119 489 35 compound compound NOUN eurjchem-119 489 36     SPACE eurjchem-119 489 37 designed design VERB eurjchem-119 489 38     SPACE eurjchem-119 489 39 to to PART eurjchem-119 489 40     SPACE eurjchem-119 489 41 work work VERB eurjchem-119 489 42     SPACE eurjchem-119 489 43 as as ADP eurjchem-119 489 44     SPACE eurjchem-119 489 45 write write VERB eurjchem-119 489 46     SPACE eurjchem-119 489 47 once once ADV eurjchem-119 489 48 , , PUNCT eurjchem-119 489 49     SPACE eurjchem-119 489 50 read read VERB eurjchem-119 489 51     SPACE eurjchem-119 489 52 many many ADJ eurjchem-119 489 53     SPACE eurjchem-119 489 54 ( ( PUNCT eurjchem-119 489 55 worm worm NOUN eurjchem-119 489 56 ) ) PUNCT eurjchem-119 489 57     SPACE eurjchem-119 489 58 photoswitch photoswitch NOUN eurjchem-119 489 59     SPACE eurjchem-119 489 60 in in ADP eurjchem-119 489 61     SPACE eurjchem-119 489 62 the the DET eurjchem-119 489 63     SPACE eurjchem-119 489 64 two‐ two‐ PROPN eurjchem-119 489 65 photon photon NOUN eurjchem-119 489 66     SPACE eurjchem-119 489 67 absorbing absorbing ADJ eurjchem-119 489 68     SPACE eurjchem-119 489 69 regime regime NOUN eurjchem-119 489 70 . . PUNCT eurjchem-119 489 71         SPACE eurjchem-119 490 1 s s PART eurjchem-119 490 2 s s NOUN eurjchem-119 490 3 n n PRON eurjchem-119 490 4 o o NOUN eurjchem-119 490 5 o o NOUN eurjchem-119 490 6 h h NOUN eurjchem-119 490 7       SPACE eurjchem-119 490 8 ( ( PUNCT eurjchem-119 490 9 2a 2a NUM eurjchem-119 490 10 ) ) PUNCT eurjchem-119 490 11     SPACE eurjchem-119 490 12 s s PART eurjchem-119 490 13 s s NOUN eurjchem-119 490 14 n n NOUN eurjchem-119 490 15 o o NOUN eurjchem-119 490 16 o o NOUN eurjchem-119 490 17 n n CCONJ eurjchem-119 490 18     SPACE eurjchem-119 490 19 ( ( PUNCT eurjchem-119 490 20 2b 2b NUM eurjchem-119 490 21 ) ) PUNCT eurjchem-119 490 22         SPACE eurjchem-119 490 23 s s PART eurjchem-119 490 24 s s NOUN eurjchem-119 490 25 n n PRON eurjchem-119 490 26 o o NOUN eurjchem-119 490 27 o o X eurjchem-119 491 1 n n INTJ eurjchem-119 492 1 f f NOUN eurjchem-119 492 2 f f PROPN eurjchem-119 493 1 f f PROPN eurjchem-119 493 2 f f X eurjchem-119 494 1 f f X eurjchem-119 494 2 f f X eurjchem-119 495 1 f f PROPN eurjchem-119 496 1 f f PROPN eurjchem-119 497 1 f f PROPN eurjchem-119 498 1 f f X eurjchem-119 499 1 ff ff INTJ eurjchem-119 499 2 f f PROPN eurjchem-119 499 3 f f PROPN eurjchem-119 499 4 f f PROPN eurjchem-119 499 5 f f PROPN eurjchem-119 499 6       SPACE eurjchem-119 499 7 ( ( PUNCT eurjchem-119 499 8 2c 2c NUM eurjchem-119 499 9 ) ) PUNCT eurjchem-119 499 10       SPACE eurjchem-119 499 11 scheme scheme NOUN eurjchem-119 499 12     SPACE eurjchem-119 499 13 4 4 NUM eurjchem-119 499 14 . . PUNCT eurjchem-119 499 15 open open ADJ eurjchem-119 499 16     SPACE eurjchem-119 499 17 forms form NOUN eurjchem-119 499 18     SPACE eurjchem-119 499 19 of of ADP eurjchem-119 499 20     SPACE eurjchem-119 499 21 considered consider VERB eurjchem-119 499 22     SPACE eurjchem-119 499 23 compounds compound NOUN eurjchem-119 499 24 . . PUNCT eurjchem-119 499 25         SPACE eurjchem-119 499 26 masunov masunov NOUN eurjchem-119 499 27     SPACE eurjchem-119 499 28 and and CCONJ eurjchem-119 499 29     SPACE eurjchem-119 499 30 mikhailov mikhailov PROPN eurjchem-119 499 31     SPACE eurjchem-119 499 32 / / SYM eurjchem-119 499 33     SPACE eurjchem-119 499 34 european european ADJ eurjchem-119 499 35     SPACE eurjchem-119 499 36 journal journal NOUN eurjchem-119 499 37     SPACE eurjchem-119 499 38 of of ADP eurjchem-119 499 39     SPACE eurjchem-119 499 40 chemistry chemistry NOUN eurjchem-119 499 41     SPACE eurjchem-119 499 42 1 1 NUM eurjchem-119 499 43     SPACE eurjchem-119 499 44 ( ( PUNCT eurjchem-119 499 45 2 2 NUM eurjchem-119 499 46 ) ) PUNCT eurjchem-119 499 47     SPACE eurjchem-119 499 48 ( ( PUNCT eurjchem-119 499 49 2010 2010 NUM eurjchem-119 499 50 ) ) PUNCT eurjchem-119 499 51     SPACE eurjchem-119 499 52 142­161 142­161 NUM eurjchem-119 499 53     SPACE eurjchem-119 499 54 157 157 NUM eurjchem-119 499 55         SPACE eurjchem-119 499 56 figure figure NOUN eurjchem-119 499 57     SPACE eurjchem-119 499 58 9 9 NUM eurjchem-119 499 59 . . PUNCT eurjchem-119 499 60     SPACE eurjchem-119 499 61 relaxed relax VERB eurjchem-119 499 62     SPACE eurjchem-119 499 63 energy energy NOUN eurjchem-119 499 64     SPACE eurjchem-119 499 65 scan scan NOUN eurjchem-119 499 66     SPACE eurjchem-119 499 67 for for ADP eurjchem-119 499 68     SPACE eurjchem-119 499 69 the the DET eurjchem-119 499 70     SPACE eurjchem-119 499 71 ground ground NOUN eurjchem-119 499 72     SPACE eurjchem-119 499 73 state state NOUN eurjchem-119 499 74     SPACE eurjchem-119 499 75 and and CCONJ eurjchem-119 499 76     SPACE eurjchem-119 499 77 the the DET eurjchem-119 499 78     SPACE eurjchem-119 499 79 lowest low ADJ eurjchem-119 499 80     SPACE eurjchem-119 499 81 single single ADJ eurjchem-119 499 82     SPACE eurjchem-119 499 83 and and CCONJ eurjchem-119 499 84     SPACE eurjchem-119 499 85 double double ADJ eurjchem-119 499 86     SPACE eurjchem-119 499 87 excited excited ADJ eurjchem-119 499 88     SPACE eurjchem-119 499 89 states state NOUN eurjchem-119 499 90     SPACE eurjchem-119 499 91 in in ADP eurjchem-119 499 92     SPACE eurjchem-119 499 93 compound compound NOUN eurjchem-119 499 94     SPACE eurjchem-119 499 95 2a 2a NUM eurjchem-119 499 96     SPACE eurjchem-119 499 97 ( ( PUNCT eurjchem-119 499 98 scheme scheme NOUN eurjchem-119 499 99     SPACE eurjchem-119 499 100 4 4 NUM eurjchem-119 499 101 ) ) PUNCT eurjchem-119 499 102 . . PUNCT eurjchem-119 499 103     SPACE eurjchem-119 500 1 the the DET eurjchem-119 500 2     SPACE eurjchem-119 500 3 legend legend NOUN eurjchem-119 500 4     SPACE eurjchem-119 500 5 is be AUX eurjchem-119 500 6     SPACE eurjchem-119 500 7 the the DET eurjchem-119 500 8     SPACE eurjchem-119 500 9 same same ADJ eurjchem-119 500 10     SPACE eurjchem-119 500 11 as as ADP eurjchem-119 500 12     SPACE eurjchem-119 500 13 in in ADP eurjchem-119 500 14     SPACE eurjchem-119 500 15 figure figure NOUN eurjchem-119 500 16     SPACE eurjchem-119 500 17 6 6 NUM eurjchem-119 500 18 . . PUNCT eurjchem-119 500 19     SPACE eurjchem-119 501 1 there there PRON eurjchem-119 501 2     SPACE eurjchem-119 501 3 is be AUX eurjchem-119 501 4     SPACE eurjchem-119 501 5 no no DET eurjchem-119 501 6     SPACE eurjchem-119 501 7 barrier barrier NOUN eurjchem-119 501 8     SPACE eurjchem-119 501 9 along along ADP eurjchem-119 501 10     SPACE eurjchem-119 501 11 the the DET eurjchem-119 501 12     SPACE eurjchem-119 501 13 single single ADJ eurjchem-119 501 14     SPACE eurjchem-119 501 15 excited excited ADJ eurjchem-119 501 16     SPACE eurjchem-119 501 17 state state NOUN eurjchem-119 501 18     SPACE eurjchem-119 501 19 from from ADP eurjchem-119 501 20     SPACE eurjchem-119 501 21 the the DET eurjchem-119 501 22     SPACE eurjchem-119 501 23 open‐ring open‐re VERB eurjchem-119 501 24     SPACE eurjchem-119 501 25 franck‐condon franck‐condon ADJ eurjchem-119 501 26     SPACE eurjchem-119 501 27 region region NOUN eurjchem-119 501 28     SPACE eurjchem-119 501 29 toward toward ADP eurjchem-119 501 30     SPACE eurjchem-119 501 31 the the DET eurjchem-119 501 32     SPACE eurjchem-119 501 33 pericyclic pericyclic NOUN eurjchem-119 501 34     SPACE eurjchem-119 501 35 minimum minimum NOUN eurjchem-119 501 36 . . PUNCT eurjchem-119 501 37     SPACE eurjchem-119 501 38 experimentally experimentally ADV eurjchem-119 501 39 , , PUNCT eurjchem-119 501 40     SPACE eurjchem-119 501 41 this this DET eurjchem-119 501 42     SPACE eurjchem-119 501 43 compound compound NOUN eurjchem-119 501 44     SPACE eurjchem-119 501 45 is be AUX eurjchem-119 501 46     SPACE eurjchem-119 501 47 photoreactive photoreactive ADJ eurjchem-119 501 48     SPACE eurjchem-119 501 49 in in ADP eurjchem-119 501 50     SPACE eurjchem-119 501 51 the the DET eurjchem-119 501 52     SPACE eurjchem-119 501 53 both both PRON eurjchem-119 501 54     SPACE eurjchem-119 501 55 closed close VERB eurjchem-119 501 56     SPACE eurjchem-119 501 57 and and CCONJ eurjchem-119 501 58     SPACE eurjchem-119 501 59 open open ADJ eurjchem-119 501 60     SPACE eurjchem-119 501 61 forms form NOUN eurjchem-119 501 62 , , PUNCT eurjchem-119 501 63     SPACE eurjchem-119 501 64 though though SCONJ eurjchem-119 501 65     SPACE eurjchem-119 501 66 the the DET eurjchem-119 501 67     SPACE eurjchem-119 501 68 rate rate NOUN eurjchem-119 501 69     SPACE eurjchem-119 501 70 of of ADP eurjchem-119 501 71     SPACE eurjchem-119 501 72 the the DET eurjchem-119 501 73     SPACE eurjchem-119 501 74 coloring coloring NOUN eurjchem-119 501 75     SPACE eurjchem-119 501 76 process process NOUN eurjchem-119 501 77     SPACE eurjchem-119 501 78 ( ( PUNCT eurjchem-119 501 79 cyclization cyclization NOUN eurjchem-119 501 80 ) ) PUNCT eurjchem-119 501 81     SPACE eurjchem-119 501 82 is be AUX eurjchem-119 501 83     SPACE eurjchem-119 501 84 higher high ADJ eurjchem-119 501 85     SPACE eurjchem-119 501 86 than than ADP eurjchem-119 501 87     SPACE eurjchem-119 501 88 the the DET eurjchem-119 501 89     SPACE eurjchem-119 501 90 rate rate NOUN eurjchem-119 501 91     SPACE eurjchem-119 501 92 of of ADP eurjchem-119 501 93     SPACE eurjchem-119 501 94 bleaching bleaching NOUN eurjchem-119 501 95     SPACE eurjchem-119 501 96 ( ( PUNCT eurjchem-119 501 97 cycloreversion cycloreversion NOUN eurjchem-119 501 98 ) ) PUNCT eurjchem-119 501 99 . . PUNCT eurjchem-119 501 100         SPACE eurjchem-119 502 1 while while SCONJ eurjchem-119 502 2     SPACE eurjchem-119 502 3 the the DET eurjchem-119 502 4     SPACE eurjchem-119 502 5 compound compound NOUN eurjchem-119 502 6     SPACE eurjchem-119 502 7 2a 2a NUM eurjchem-119 502 8     SPACE eurjchem-119 502 9 was be AUX eurjchem-119 502 10     SPACE eurjchem-119 502 11 experimentally experimentally ADV eurjchem-119 502 12     SPACE eurjchem-119 502 13 found find VERB eurjchem-119 502 14     SPACE eurjchem-119 502 15 to to PART eurjchem-119 502 16     SPACE eurjchem-119 502 17 be be AUX eurjchem-119 502 18     SPACE eurjchem-119 502 19 photoreactive photoreactive ADJ eurjchem-119 502 20 , , PUNCT eurjchem-119 502 21     SPACE eurjchem-119 502 22 the the DET eurjchem-119 502 23     SPACE eurjchem-119 502 24 molecule molecule NOUN eurjchem-119 502 25     SPACE eurjchem-119 502 26 2b 2b NOUN eurjchem-119 502 27     SPACE eurjchem-119 502 28 did do AUX eurjchem-119 502 29     SPACE eurjchem-119 502 30 not not PART eurjchem-119 502 31     SPACE eurjchem-119 502 32 display display VERB eurjchem-119 502 33     SPACE eurjchem-119 502 34 photochromic photochromic ADJ eurjchem-119 502 35     SPACE eurjchem-119 502 36 properties property NOUN eurjchem-119 502 37 . . PUNCT eurjchem-119 502 38     SPACE eurjchem-119 502 39 atda‐udft//sts‐dft atda‐udft//sts‐dft PROPN eurjchem-119 502 40     SPACE eurjchem-119 502 41 approach approach NOUN eurjchem-119 502 42 , , PUNCT eurjchem-119 502 43     SPACE eurjchem-119 502 44 verified verify VERB eurjchem-119 502 45     SPACE eurjchem-119 502 46 in in ADP eurjchem-119 502 47     SPACE eurjchem-119 502 48 the the DET eurjchem-119 502 49     SPACE eurjchem-119 502 50 subsections subsection NOUN eurjchem-119 502 51     SPACE eurjchem-119 502 52 3.2 3.2 NUM eurjchem-119 502 53     SPACE eurjchem-119 502 54 and and CCONJ eurjchem-119 502 55     SPACE eurjchem-119 502 56 3.3 3.3 NUM eurjchem-119 502 57 , , PUNCT eurjchem-119 502 58     SPACE eurjchem-119 502 59 was be AUX eurjchem-119 502 60     SPACE eurjchem-119 502 61 applied apply VERB eurjchem-119 502 62     SPACE eurjchem-119 502 63 to to ADP eurjchem-119 502 64     SPACE eurjchem-119 502 65 the the DET eurjchem-119 502 66     SPACE eurjchem-119 502 67 molecule molecule NOUN eurjchem-119 502 68     SPACE eurjchem-119 502 69 2b 2b NOUN eurjchem-119 502 70     SPACE eurjchem-119 502 71 in in ADP eurjchem-119 502 72     SPACE eurjchem-119 502 73 order order NOUN eurjchem-119 502 74     SPACE eurjchem-119 502 75 to to PART eurjchem-119 502 76     SPACE eurjchem-119 502 77 predict predict VERB eurjchem-119 502 78     SPACE eurjchem-119 502 79 the the DET eurjchem-119 502 80     SPACE eurjchem-119 502 81 ress ress NOUN eurjchem-119 502 82 . . PUNCT eurjchem-119 502 83     SPACE eurjchem-119 503 1 the the DET eurjchem-119 503 2     SPACE eurjchem-119 503 3 resulting result VERB eurjchem-119 503 4     SPACE eurjchem-119 503 5 curves curve NOUN eurjchem-119 503 6     SPACE eurjchem-119 503 7 are be AUX eurjchem-119 503 8     SPACE eurjchem-119 503 9 reported report VERB eurjchem-119 503 10     SPACE eurjchem-119 503 11 in in ADP eurjchem-119 503 12     SPACE eurjchem-119 503 13 figure figure NOUN eurjchem-119 503 14     SPACE eurjchem-119 503 15 10b 10b NOUN eurjchem-119 503 16 . . PUNCT eurjchem-119 503 17     SPACE eurjchem-119 504 1 as as SCONJ eurjchem-119 504 2     SPACE eurjchem-119 504 3 one one NOUN eurjchem-119 504 4     SPACE eurjchem-119 504 5 can can AUX eurjchem-119 504 6     SPACE eurjchem-119 504 7 see see VERB eurjchem-119 504 8 , , PUNCT eurjchem-119 504 9     SPACE eurjchem-119 504 10 res re NOUN eurjchem-119 504 11     SPACE eurjchem-119 504 12 of of ADP eurjchem-119 504 13     SPACE eurjchem-119 504 14 the the DET eurjchem-119 504 15     SPACE eurjchem-119 504 16 lowest low ADJ eurjchem-119 504 17     SPACE eurjchem-119 504 18 excited excited ADJ eurjchem-119 504 19     SPACE eurjchem-119 504 20 state state NOUN eurjchem-119 504 21     SPACE eurjchem-119 504 22 forms form NOUN eurjchem-119 504 23     SPACE eurjchem-119 504 24 minima minima PROPN eurjchem-119 504 25     SPACE eurjchem-119 504 26 for for ADP eurjchem-119 504 27     SPACE eurjchem-119 504 28 the the DET eurjchem-119 504 29     SPACE eurjchem-119 504 30 both both PRON eurjchem-119 504 31     SPACE eurjchem-119 504 32 open open ADJ eurjchem-119 504 33     SPACE eurjchem-119 504 34 and and CCONJ eurjchem-119 504 35     SPACE eurjchem-119 504 36 closed closed ADJ eurjchem-119 504 37     SPACE eurjchem-119 504 38 forms form NOUN eurjchem-119 504 39 , , PUNCT eurjchem-119 504 40     SPACE eurjchem-119 504 41 separated separate VERB eurjchem-119 504 42     SPACE eurjchem-119 504 43 from from ADP eurjchem-119 504 44     SPACE eurjchem-119 504 45 the the DET eurjchem-119 504 46     SPACE eurjchem-119 504 47 pericyclic pericyclic NOUN eurjchem-119 504 48     SPACE eurjchem-119 504 49 minimum minimum NOUN eurjchem-119 504 50     SPACE eurjchem-119 504 51 by by ADP eurjchem-119 504 52     SPACE eurjchem-119 504 53 potential potential ADJ eurjchem-119 504 54     SPACE eurjchem-119 504 55 energy energy NOUN eurjchem-119 504 56     SPACE eurjchem-119 504 57 barriers barrier NOUN eurjchem-119 504 58     SPACE eurjchem-119 504 59 of of ADP eurjchem-119 504 60     SPACE eurjchem-119 504 61 4.7 4.7 NUM eurjchem-119 504 62     SPACE eurjchem-119 504 63 and and CCONJ eurjchem-119 504 64     SPACE eurjchem-119 504 65 8.0 8.0 NUM eurjchem-119 504 66     SPACE eurjchem-119 504 67 kcal kcal NOUN eurjchem-119 504 68 / / SYM eurjchem-119 504 69 mole mole NOUN eurjchem-119 504 70     SPACE eurjchem-119 504 71 respectively respectively ADV eurjchem-119 504 72 . . PUNCT eurjchem-119 504 73     SPACE eurjchem-119 505 1 as as SCONJ eurjchem-119 505 2     SPACE eurjchem-119 505 3 it it PRON eurjchem-119 505 4     SPACE eurjchem-119 505 5 was be AUX eurjchem-119 505 6     SPACE eurjchem-119 505 7 shown show VERB eurjchem-119 505 8     SPACE eurjchem-119 505 9 in in ADP eurjchem-119 505 10     SPACE eurjchem-119 505 11 the the DET eurjchem-119 505 12     SPACE eurjchem-119 505 13 previous previous ADJ eurjchem-119 505 14     SPACE eurjchem-119 505 15 subsections subsection NOUN eurjchem-119 505 16 , , PUNCT eurjchem-119 505 17     SPACE eurjchem-119 505 18 the the DET eurjchem-119 505 19     SPACE eurjchem-119 505 20 barrier barrier NOUN eurjchem-119 505 21     SPACE eurjchem-119 505 22 for for ADP eurjchem-119 505 23     SPACE eurjchem-119 505 24 the the DET eurjchem-119 505 25     SPACE eurjchem-119 505 26 closed closed ADJ eurjchem-119 505 27     SPACE eurjchem-119 505 28 form form NOUN eurjchem-119 505 29     SPACE eurjchem-119 505 30 is be AUX eurjchem-119 505 31     SPACE eurjchem-119 505 32 typical typical ADJ eurjchem-119 505 33     SPACE eurjchem-119 505 34 for for ADP eurjchem-119 505 35     SPACE eurjchem-119 505 36 the the DET eurjchem-119 505 37     SPACE eurjchem-119 505 38 other other ADJ eurjchem-119 505 39     SPACE eurjchem-119 505 40 diarylethene diarylethene PROPN eurjchem-119 505 41     SPACE eurjchem-119 505 42 derivatives derivative NOUN eurjchem-119 505 43 . . PUNCT eurjchem-119 505 44     SPACE eurjchem-119 506 1 however however ADV eurjchem-119 506 2 , , PUNCT eurjchem-119 506 3     SPACE eurjchem-119 506 4 the the DET eurjchem-119 506 5     SPACE eurjchem-119 506 6 barrier barrier NOUN eurjchem-119 506 7     SPACE eurjchem-119 506 8 for for ADP eurjchem-119 506 9     SPACE eurjchem-119 506 10 the the DET eurjchem-119 506 11     SPACE eurjchem-119 506 12 open open ADJ eurjchem-119 506 13     SPACE eurjchem-119 506 14 form form NOUN eurjchem-119 506 15     SPACE eurjchem-119 506 16 is be AUX eurjchem-119 506 17     SPACE eurjchem-119 506 18 unexpected unexpected ADJ eurjchem-119 506 19     SPACE eurjchem-119 506 20 and and CCONJ eurjchem-119 506 21     SPACE eurjchem-119 506 22 is be AUX eurjchem-119 506 23     SPACE eurjchem-119 506 24 responsible responsible ADJ eurjchem-119 506 25     SPACE eurjchem-119 506 26 for for ADP eurjchem-119 506 27     SPACE eurjchem-119 506 28 the the DET eurjchem-119 506 29     SPACE eurjchem-119 506 30 loss loss NOUN eurjchem-119 506 31     SPACE eurjchem-119 506 32 of of ADP eurjchem-119 506 33     SPACE eurjchem-119 506 34 photoswitching photoswitche VERB eurjchem-119 506 35     SPACE eurjchem-119 506 36 properties property NOUN eurjchem-119 506 37 . . PUNCT eurjchem-119 506 38       SPACE eurjchem-119 506 39 in in ADP eurjchem-119 506 40     SPACE eurjchem-119 506 41 order order NOUN eurjchem-119 506 42     SPACE eurjchem-119 506 43 to to PART eurjchem-119 506 44     SPACE eurjchem-119 506 45 determine determine VERB eurjchem-119 506 46     SPACE eurjchem-119 506 47 the the DET eurjchem-119 506 48     SPACE eurjchem-119 506 49 nature nature NOUN eurjchem-119 506 50     SPACE eurjchem-119 506 51 of of ADP eurjchem-119 506 52     SPACE eurjchem-119 506 53 this this DET eurjchem-119 506 54     SPACE eurjchem-119 506 55 barrier barrier NOUN eurjchem-119 506 56 , , PUNCT eurjchem-119 506 57     SPACE eurjchem-119 506 58 ks ks NOUN eurjchem-119 506 59     SPACE eurjchem-119 506 60 orbitals orbital NOUN eurjchem-119 506 61     SPACE eurjchem-119 506 62 in in ADP eurjchem-119 506 63     SPACE eurjchem-119 506 64 these these DET eurjchem-119 506 65     SPACE eurjchem-119 506 66 molecules molecule NOUN eurjchem-119 506 67     SPACE eurjchem-119 506 68 were be AUX eurjchem-119 506 69     SPACE eurjchem-119 506 70 analyzed analyze VERB eurjchem-119 506 71 . . PUNCT eurjchem-119 506 72     SPACE eurjchem-119 506 73 this this DET eurjchem-119 506 74     SPACE eurjchem-119 506 75 analysis analysis NOUN eurjchem-119 506 76     SPACE eurjchem-119 506 77 found find VERB eurjchem-119 506 78     SPACE eurjchem-119 506 79 that that SCONJ eurjchem-119 506 80     SPACE eurjchem-119 506 81 while while SCONJ eurjchem-119 506 82     SPACE eurjchem-119 506 83 the the DET eurjchem-119 506 84     SPACE eurjchem-119 506 85 essential essential ADJ eurjchem-119 506 86     SPACE eurjchem-119 506 87 orbitals orbital NOUN eurjchem-119 506 88     SPACE eurjchem-119 506 89 ( ( PUNCT eurjchem-119 506 90 antibonding antibonde VERB eurjchem-119 506 91     SPACE eurjchem-119 506 92 and and CCONJ eurjchem-119 506 93     SPACE eurjchem-119 506 94 bonding bonding NOUN eurjchem-119 506 95     SPACE eurjchem-119 506 96 with with ADP eurjchem-119 506 97     SPACE eurjchem-119 506 98 respect respect NOUN eurjchem-119 506 99     SPACE eurjchem-119 506 100 to to ADP eurjchem-119 506 101     SPACE eurjchem-119 506 102 forming form VERB eurjchem-119 506 103     SPACE eurjchem-119 506 104 the the DET eurjchem-119 506 105     SPACE eurjchem-119 506 106 new new ADJ eurjchem-119 506 107     SPACE eurjchem-119 506 108 c c NOUN eurjchem-119 506 109 – – PUNCT eurjchem-119 506 110 c c NOUN eurjchem-119 506 111     SPACE eurjchem-119 506 112 bond bond NOUN eurjchem-119 506 113 ) ) PUNCT eurjchem-119 506 114     SPACE eurjchem-119 506 115 are be AUX eurjchem-119 506 116     SPACE eurjchem-119 506 117 respectively respectively ADV eurjchem-119 506 118     SPACE eurjchem-119 506 119 homo homo NOUN eurjchem-119 506 120     SPACE eurjchem-119 506 121 and and CCONJ eurjchem-119 506 122     SPACE eurjchem-119 506 123 lumo lumo NOUN eurjchem-119 506 124     SPACE eurjchem-119 506 125 in in ADP eurjchem-119 506 126     SPACE eurjchem-119 506 127 molecule molecule NOUN eurjchem-119 506 128     SPACE eurjchem-119 506 129 2a 2a NUM eurjchem-119 506 130 , , PUNCT eurjchem-119 506 131     SPACE eurjchem-119 506 132 they they PRON eurjchem-119 506 133     SPACE eurjchem-119 506 134 are be AUX eurjchem-119 506 135     SPACE eurjchem-119 506 136 homo–1 homo–1 NOUN eurjchem-119 506 137     SPACE eurjchem-119 506 138 and and CCONJ eurjchem-119 506 139     SPACE eurjchem-119 506 140 lumo lumo NOUN eurjchem-119 506 141     SPACE eurjchem-119 506 142 for for ADP eurjchem-119 506 143     SPACE eurjchem-119 506 144 molecule molecule NOUN eurjchem-119 506 145     SPACE eurjchem-119 506 146 2b 2b NOUN eurjchem-119 506 147 . . PUNCT eurjchem-119 506 148     SPACE eurjchem-119 506 149 at at ADP eurjchem-119 506 150     SPACE eurjchem-119 506 151 the the DET eurjchem-119 506 152     SPACE eurjchem-119 506 153 same same ADJ eurjchem-119 506 154     SPACE eurjchem-119 506 155 time time NOUN eurjchem-119 506 156     SPACE eurjchem-119 506 157 homo homo NOUN eurjchem-119 506 158     SPACE eurjchem-119 506 159 in in ADP eurjchem-119 506 160     SPACE eurjchem-119 506 161 molecule molecule NOUN eurjchem-119 506 162     SPACE eurjchem-119 506 163 2b 2b NOUN eurjchem-119 506 164     SPACE eurjchem-119 506 165 is be AUX eurjchem-119 506 166     SPACE eurjchem-119 506 167 primarily primarily ADV eurjchem-119 506 168     SPACE eurjchem-119 506 169 the the DET eurjchem-119 506 170     SPACE eurjchem-119 506 171 lone lone ADJ eurjchem-119 506 172     SPACE eurjchem-119 506 173 pair pair NOUN eurjchem-119 506 174     SPACE eurjchem-119 506 175 of of ADP eurjchem-119 506 176     SPACE eurjchem-119 506 177 the the DET eurjchem-119 506 178     SPACE eurjchem-119 506 179 nitrogen nitrogen NOUN eurjchem-119 506 180     SPACE eurjchem-119 506 181 atom atom NOUN eurjchem-119 506 182     SPACE eurjchem-119 506 183 and and CCONJ eurjchem-119 506 184     SPACE eurjchem-119 506 185 is be AUX eurjchem-119 506 186     SPACE eurjchem-119 506 187 localized localize VERB eurjchem-119 506 188     SPACE eurjchem-119 506 189 on on ADP eurjchem-119 506 190     SPACE eurjchem-119 506 191 the the DET eurjchem-119 506 192     SPACE eurjchem-119 506 193 diphenylaminofluorene diphenylaminofluorene ADJ eurjchem-119 506 194     SPACE eurjchem-119 506 195 pendant pendant ADJ eurjchem-119 506 196     SPACE eurjchem-119 506 197 group group NOUN eurjchem-119 506 198     SPACE eurjchem-119 506 199 ( ( PUNCT eurjchem-119 506 200 figure figure NOUN eurjchem-119 506 201     SPACE eurjchem-119 506 202 11 11 NUM eurjchem-119 506 203 ) ) PUNCT eurjchem-119 506 204 , , PUNCT eurjchem-119 506 205     SPACE eurjchem-119 506 206 designed design VERB eurjchem-119 506 207     SPACE eurjchem-119 506 208 to to PART eurjchem-119 506 209     SPACE eurjchem-119 506 210 increase increase VERB eurjchem-119 506 211     SPACE eurjchem-119 506 212 the the DET eurjchem-119 506 213     SPACE eurjchem-119 506 214 2pa 2pa ADJ eurjchem-119 506 215     SPACE eurjchem-119 506 216 cross‐section cross‐section NOUN eurjchem-119 506 217 . . PUNCT eurjchem-119 506 218     SPACE eurjchem-119 506 219 in in ADP eurjchem-119 506 220     SPACE eurjchem-119 506 221 molecule molecule NOUN eurjchem-119 506 222     SPACE eurjchem-119 506 223 2a 2a NUM eurjchem-119 506 224     SPACE eurjchem-119 506 225 the the DET eurjchem-119 506 226     SPACE eurjchem-119 506 227 homo homo NOUN eurjchem-119 506 228     SPACE eurjchem-119 506 229 to to ADP eurjchem-119 506 230     SPACE eurjchem-119 506 231 lumo lumo NOUN eurjchem-119 506 232     SPACE eurjchem-119 506 233 excitation excitation NOUN eurjchem-119 506 234     SPACE eurjchem-119 506 235 reduces reduce VERB eurjchem-119 506 236     SPACE eurjchem-119 506 237 the the DET eurjchem-119 506 238     SPACE eurjchem-119 506 239 anti‐bonding anti‐bonde VERB eurjchem-119 506 240     SPACE eurjchem-119 506 241 effect effect NOUN eurjchem-119 506 242     SPACE eurjchem-119 506 243 and and CCONJ eurjchem-119 506 244     SPACE eurjchem-119 506 245 creates create VERB eurjchem-119 506 246     SPACE eurjchem-119 506 247 a a DET eurjchem-119 506 248     SPACE eurjchem-119 506 249 bonding bonding NOUN eurjchem-119 506 250     SPACE eurjchem-119 506 251 one one NUM eurjchem-119 506 252 . . PUNCT eurjchem-119 506 253     SPACE eurjchem-119 507 1 this this PRON eurjchem-119 507 2     SPACE eurjchem-119 507 3 increases increase VERB eurjchem-119 507 4     SPACE eurjchem-119 507 5 the the DET eurjchem-119 507 6     SPACE eurjchem-119 507 7 bond bond NOUN eurjchem-119 507 8     SPACE eurjchem-119 507 9 order order NOUN eurjchem-119 507 10     SPACE eurjchem-119 507 11 between between ADP eurjchem-119 507 12     SPACE eurjchem-119 507 13 carbon carbon NOUN eurjchem-119 507 14     SPACE eurjchem-119 507 15 atoms atom NOUN eurjchem-119 507 16     SPACE eurjchem-119 507 17 closing closing NOUN eurjchem-119 507 18     SPACE eurjchem-119 507 19 the the DET eurjchem-119 507 20     SPACE eurjchem-119 507 21 ring ring NOUN eurjchem-119 507 22     SPACE eurjchem-119 507 23 from from ADP eurjchem-119 507 24     SPACE eurjchem-119 507 25 – – PUNCT eurjchem-119 507 26 1 1 NUM eurjchem-119 507 27     SPACE eurjchem-119 507 28 to to ADP eurjchem-119 507 29     SPACE eurjchem-119 507 30 0 0 NUM eurjchem-119 507 31     SPACE eurjchem-119 507 32 and and CCONJ eurjchem-119 507 33     SPACE eurjchem-119 507 34 allows allow VERB eurjchem-119 507 35     SPACE eurjchem-119 507 36 the the DET eurjchem-119 507 37     SPACE eurjchem-119 507 38 descent descent NOUN eurjchem-119 507 39     SPACE eurjchem-119 507 40 toward toward ADP eurjchem-119 507 41     SPACE eurjchem-119 507 42 the the DET eurjchem-119 507 43     SPACE eurjchem-119 507 44 pericyclic pericyclic NOUN eurjchem-119 507 45     SPACE eurjchem-119 507 46 minimum minimum NOUN eurjchem-119 507 47     SPACE eurjchem-119 507 48 on on ADP eurjchem-119 507 49     SPACE eurjchem-119 507 50 the the DET eurjchem-119 507 51     SPACE eurjchem-119 507 52 excited excited ADJ eurjchem-119 507 53     SPACE eurjchem-119 507 54 state state NOUN eurjchem-119 507 55     SPACE eurjchem-119 507 56 pes pe NOUN eurjchem-119 507 57 . . PUNCT eurjchem-119 507 58     SPACE eurjchem-119 507 59 on on ADP eurjchem-119 507 60     SPACE eurjchem-119 507 61 the the DET eurjchem-119 507 62     SPACE eurjchem-119 507 63 other other ADJ eurjchem-119 507 64     SPACE eurjchem-119 507 65 hand hand NOUN eurjchem-119 507 66 , , PUNCT eurjchem-119 507 67     SPACE eurjchem-119 507 68 in in ADP eurjchem-119 507 69     SPACE eurjchem-119 507 70 molecule molecule NOUN eurjchem-119 507 71     SPACE eurjchem-119 507 72 2b 2b NOUN eurjchem-119 507 73     SPACE eurjchem-119 507 74 the the DET eurjchem-119 507 75     SPACE eurjchem-119 507 76 change change NOUN eurjchem-119 507 77     SPACE eurjchem-119 507 78 in in ADP eurjchem-119 507 79     SPACE eurjchem-119 507 80 homo homo NOUN eurjchem-119 507 81     SPACE eurjchem-119 507 82 occupation occupation NOUN eurjchem-119 507 83     SPACE eurjchem-119 507 84 has have VERB eurjchem-119 507 85     SPACE eurjchem-119 507 86 no no PRON eurjchem-119 507 87     SPACE eurjchem-119 507 88 pronounced pronounce VERB eurjchem-119 507 89     SPACE eurjchem-119 507 90 effect effect NOUN eurjchem-119 507 91     SPACE eurjchem-119 507 92 on on ADP eurjchem-119 507 93     SPACE eurjchem-119 507 94 the the DET eurjchem-119 507 95     SPACE eurjchem-119 507 96 ring ring NOUN eurjchem-119 507 97     SPACE eurjchem-119 507 98 closure closure NOUN eurjchem-119 507 99 . . PUNCT eurjchem-119 507 100     SPACE eurjchem-119 508 1 the the DET eurjchem-119 508 2     SPACE eurjchem-119 508 3 antibonding antibonding ADJ eurjchem-119 508 4     SPACE eurjchem-119 508 5 electrons electron NOUN eurjchem-119 508 6     SPACE eurjchem-119 508 7 are be AUX eurjchem-119 508 8     SPACE eurjchem-119 508 9 kept keep VERB eurjchem-119 508 10     SPACE eurjchem-119 508 11 on on ADP eurjchem-119 508 12     SPACE eurjchem-119 508 13 homo–1 homo–1 NOUN eurjchem-119 508 14     SPACE eurjchem-119 508 15 upon upon SCONJ eurjchem-119 508 16     SPACE eurjchem-119 508 17 the the DET eurjchem-119 508 18     SPACE eurjchem-119 508 19 excitation excitation NOUN eurjchem-119 508 20 . . PUNCT eurjchem-119 508 21     SPACE eurjchem-119 509 1 the the DET eurjchem-119 509 2     SPACE eurjchem-119 509 3 placement placement NOUN eurjchem-119 509 4     SPACE eurjchem-119 509 5 of of ADP eurjchem-119 509 6     SPACE eurjchem-119 509 7 an an DET eurjchem-119 509 8     SPACE eurjchem-119 509 9 electron electron NOUN eurjchem-119 509 10     SPACE eurjchem-119 509 11 into into ADP eurjchem-119 509 12     SPACE eurjchem-119 509 13 bonding bonding NOUN eurjchem-119 509 14     SPACE eurjchem-119 509 15 lumo lumo NOUN eurjchem-119 509 16     SPACE eurjchem-119 509 17 increases increase VERB eurjchem-119 509 18     SPACE eurjchem-119 509 19 the the DET eurjchem-119 509 20     SPACE eurjchem-119 509 21 bond bond NOUN eurjchem-119 509 22     SPACE eurjchem-119 509 23 order order NOUN eurjchem-119 509 24     SPACE eurjchem-119 509 25 from from ADP eurjchem-119 509 26     SPACE eurjchem-119 509 27 – – PUNCT eurjchem-119 509 28 1 1 NUM eurjchem-119 509 29     SPACE eurjchem-119 509 30 to to ADP eurjchem-119 509 31     SPACE eurjchem-119 509 32 – – PUNCT eurjchem-119 509 33 1/2 1/2 NUM eurjchem-119 509 34     SPACE eurjchem-119 509 35 with with ADP eurjchem-119 509 36     SPACE eurjchem-119 509 37 net net ADJ eurjchem-119 509 38     SPACE eurjchem-119 509 39 antibonding antibonde VERB eurjchem-119 509 40     SPACE eurjchem-119 509 41 effect effect NOUN eurjchem-119 509 42     SPACE eurjchem-119 509 43 remaining remain VERB eurjchem-119 509 44 , , PUNCT eurjchem-119 509 45     SPACE eurjchem-119 509 46 which which PRON eurjchem-119 509 47     SPACE eurjchem-119 509 48 is be AUX eurjchem-119 509 49     SPACE eurjchem-119 509 50 apparently apparently ADV eurjchem-119 509 51     SPACE eurjchem-119 509 52 insufficient insufficient NOUN eurjchem-119 509 53     SPACE eurjchem-119 509 54 for for ADP eurjchem-119 509 55     SPACE eurjchem-119 509 56 initiation initiation NOUN eurjchem-119 509 57     SPACE eurjchem-119 509 58 of of ADP eurjchem-119 509 59     SPACE eurjchem-119 509 60 the the DET eurjchem-119 509 61     SPACE eurjchem-119 509 62 ring ring NOUN eurjchem-119 509 63     SPACE eurjchem-119 509 64 closure closure NOUN eurjchem-119 509 65     SPACE eurjchem-119 509 66 reaction reaction NOUN eurjchem-119 509 67 . . PUNCT eurjchem-119 509 68     SPACE eurjchem-119 510 1 therefore therefore ADV eurjchem-119 510 2 , , PUNCT eurjchem-119 510 3     SPACE eurjchem-119 510 4 the the DET eurjchem-119 510 5     SPACE eurjchem-119 510 6 lowest low ADJ eurjchem-119 510 7     SPACE eurjchem-119 510 8 excited excited ADJ eurjchem-119 510 9     SPACE eurjchem-119 510 10 state state NOUN eurjchem-119 510 11     SPACE eurjchem-119 510 12 is be AUX eurjchem-119 510 13     SPACE eurjchem-119 510 14 no no PRON eurjchem-119 510 15     SPACE eurjchem-119 510 16 longer long ADJ eurjchem-119 510 17     SPACE eurjchem-119 510 18 photoreactive photoreactive ADJ eurjchem-119 510 19 . . PUNCT eurjchem-119 510 20     SPACE eurjchem-119 511 1 not not PART eurjchem-119 511 2     SPACE eurjchem-119 511 3 surprisingly surprisingly ADV eurjchem-119 511 4 , , PUNCT eurjchem-119 511 5     SPACE eurjchem-119 511 6 its its PRON eurjchem-119 511 7     SPACE eurjchem-119 511 8 energy energy NOUN eurjchem-119 511 9     SPACE eurjchem-119 511 10 raises raise VERB eurjchem-119 511 11     SPACE eurjchem-119 511 12 along along ADP eurjchem-119 511 13     SPACE eurjchem-119 511 14 the the DET eurjchem-119 511 15     SPACE eurjchem-119 511 16 reaction reaction NOUN eurjchem-119 511 17     SPACE eurjchem-119 511 18 coordinate coordinate NOUN eurjchem-119 511 19     SPACE eurjchem-119 511 20 connecting connect VERB eurjchem-119 511 21     SPACE eurjchem-119 511 22 the the DET eurjchem-119 511 23     SPACE eurjchem-119 511 24 franck‐condon franck‐condon ADJ eurjchem-119 511 25     SPACE eurjchem-119 511 26 region region NOUN eurjchem-119 511 27     SPACE eurjchem-119 511 28 and and CCONJ eurjchem-119 511 29     SPACE eurjchem-119 511 30 the the DET eurjchem-119 511 31     SPACE eurjchem-119 511 32 pericyclic pericyclic NOUN eurjchem-119 511 33     SPACE eurjchem-119 511 34 minimum minimum NOUN eurjchem-119 511 35 . . PUNCT eurjchem-119 511 36     SPACE eurjchem-119 512 1 this this PRON eurjchem-119 512 2     SPACE eurjchem-119 512 3 is be AUX eurjchem-119 512 4     SPACE eurjchem-119 512 5 exactly exactly ADV eurjchem-119 512 6     SPACE eurjchem-119 512 7 what what PRON eurjchem-119 512 8     SPACE eurjchem-119 512 9 was be AUX eurjchem-119 512 10     SPACE eurjchem-119 512 11 observed observe VERB eurjchem-119 512 12     SPACE eurjchem-119 512 13 on on SCONJ eurjchem-119 512 14     SPACE eurjchem-119 512 15 res re NOUN eurjchem-119 512 16     SPACE eurjchem-119 512 17 plotted plot VERB eurjchem-119 512 18     SPACE eurjchem-119 512 19 in in ADP eurjchem-119 512 20     SPACE eurjchem-119 512 21 figure figure NOUN eurjchem-119 512 22     SPACE eurjchem-119 512 23 10b 10b NOUN eurjchem-119 512 24 . . PUNCT eurjchem-119 512 25     SPACE eurjchem-119 512 26 apparently apparently ADV eurjchem-119 512 27 , , PUNCT eurjchem-119 512 28     SPACE eurjchem-119 512 29 in in ADP eurjchem-119 512 30     SPACE eurjchem-119 512 31 order order NOUN eurjchem-119 512 32     SPACE eurjchem-119 512 33 to to PART eurjchem-119 512 34     SPACE eurjchem-119 512 35 restore restore VERB eurjchem-119 512 36     SPACE eurjchem-119 512 37 the the DET eurjchem-119 512 38     SPACE eurjchem-119 512 39 photoreactivity photoreactivity NOUN eurjchem-119 512 40     SPACE eurjchem-119 512 41 in in ADP eurjchem-119 512 42     SPACE eurjchem-119 512 43 the the DET eurjchem-119 512 44     SPACE eurjchem-119 512 45 prototype prototype NOUN eurjchem-119 512 46     SPACE eurjchem-119 512 47 molecule molecule NOUN eurjchem-119 512 48     SPACE eurjchem-119 512 49 one one NUM eurjchem-119 512 50     SPACE eurjchem-119 512 51 needs need VERB eurjchem-119 512 52     SPACE eurjchem-119 512 53 to to PART eurjchem-119 512 54     SPACE eurjchem-119 512 55 stabilize stabilize VERB eurjchem-119 512 56     SPACE eurjchem-119 512 57 the the DET eurjchem-119 512 58     SPACE eurjchem-119 512 59 lone lone ADJ eurjchem-119 512 60     SPACE eurjchem-119 512 61 pair pair NOUN eurjchem-119 512 62     SPACE eurjchem-119 512 63 of of ADP eurjchem-119 512 64     SPACE eurjchem-119 512 65 the the DET eurjchem-119 512 66     SPACE eurjchem-119 512 67 donor donor NOUN eurjchem-119 512 68     SPACE eurjchem-119 512 69 substituent substituent NOUN eurjchem-119 512 70 . . PUNCT eurjchem-119 512 71     SPACE eurjchem-119 513 1 this this PRON eurjchem-119 513 2     SPACE eurjchem-119 513 3 can can AUX eurjchem-119 513 4     SPACE eurjchem-119 513 5 be be AUX eurjchem-119 513 6     SPACE eurjchem-119 513 7 accomplished accomplish VERB eurjchem-119 513 8     SPACE eurjchem-119 513 9 by by ADP eurjchem-119 513 10     SPACE eurjchem-119 513 11 chemical chemical NOUN eurjchem-119 513 12     SPACE eurjchem-119 513 13 modifications modification NOUN eurjchem-119 513 14     SPACE eurjchem-119 513 15 of of ADP eurjchem-119 513 16     SPACE eurjchem-119 513 17 the the DET eurjchem-119 513 18     SPACE eurjchem-119 513 19 pendant pendant ADJ eurjchem-119 513 20     SPACE eurjchem-119 513 21 group group NOUN eurjchem-119 513 22     SPACE eurjchem-119 513 23 with with ADP eurjchem-119 513 24     SPACE eurjchem-119 513 25 an an DET eurjchem-119 513 26     SPACE eurjchem-119 513 27 electronegative electronegative ADJ eurjchem-119 513 28     SPACE eurjchem-119 513 29 substituent substituent NOUN eurjchem-119 513 30 . . PUNCT eurjchem-119 513 31     SPACE eurjchem-119 513 32 if if SCONJ eurjchem-119 513 33     SPACE eurjchem-119 513 34 this this DET eurjchem-119 513 35     SPACE eurjchem-119 513 36 stabilization stabilization NOUN eurjchem-119 513 37     SPACE eurjchem-119 513 38 is be AUX eurjchem-119 513 39     SPACE eurjchem-119 513 40 sufficient sufficient ADJ eurjchem-119 513 41 , , PUNCT eurjchem-119 513 42     SPACE eurjchem-119 513 43 the the DET eurjchem-119 513 44     SPACE eurjchem-119 513 45 donor donor NOUN eurjchem-119 513 46     SPACE eurjchem-119 513 47 orbital orbital NOUN eurjchem-119 513 48     SPACE eurjchem-119 513 49 will will AUX eurjchem-119 513 50     SPACE eurjchem-119 513 51 have have VERB eurjchem-119 513 52     SPACE eurjchem-119 513 53 the the DET eurjchem-119 513 54     SPACE eurjchem-119 513 55 lower low ADJ eurjchem-119 513 56     SPACE eurjchem-119 513 57 energy energy NOUN eurjchem-119 513 58     SPACE eurjchem-119 513 59 than than ADP eurjchem-119 513 60     SPACE eurjchem-119 513 61 both both PRON eurjchem-119 513 62     SPACE eurjchem-119 513 63 of of ADP eurjchem-119 513 64     SPACE eurjchem-119 513 65 the the DET eurjchem-119 513 66     SPACE eurjchem-119 513 67 essential essential ADJ eurjchem-119 513 68     SPACE eurjchem-119 513 69 orbitals orbital NOUN eurjchem-119 513 70 , , PUNCT eurjchem-119 513 71     SPACE eurjchem-119 513 72 and and CCONJ eurjchem-119 513 73     SPACE eurjchem-119 513 74 they they PRON eurjchem-119 513 75     SPACE eurjchem-119 513 76 become become VERB eurjchem-119 513 77     SPACE eurjchem-119 513 78 the the DET eurjchem-119 513 79     SPACE eurjchem-119 513 80 homo‐lumo homo‐lumo NOUN eurjchem-119 513 81     SPACE eurjchem-119 513 82 pair pair NOUN eurjchem-119 513 83     SPACE eurjchem-119 513 84 once once ADV eurjchem-119 513 85     SPACE eurjchem-119 513 86 again again ADV eurjchem-119 513 87 . . PUNCT eurjchem-119 513 88     SPACE eurjchem-119 514 1 the the DET eurjchem-119 514 2     SPACE eurjchem-119 514 3 perfluorination perfluorination NOUN eurjchem-119 514 4     SPACE eurjchem-119 514 5 of of ADP eurjchem-119 514 6     SPACE eurjchem-119 514 7 the the DET eurjchem-119 514 8     SPACE eurjchem-119 514 9 pendant pendant ADJ eurjchem-119 514 10     SPACE eurjchem-119 514 11 group group NOUN eurjchem-119 514 12     SPACE eurjchem-119 514 13 should should AUX eurjchem-119 514 14     SPACE eurjchem-119 514 15 stabilize stabilize VERB eurjchem-119 514 16     SPACE eurjchem-119 514 17 all all PRON eurjchem-119 514 18     SPACE eurjchem-119 514 19 the the DET eurjchem-119 514 20     SPACE eurjchem-119 514 21 orbitals orbital NOUN eurjchem-119 514 22 , , PUNCT eurjchem-119 514 23     SPACE eurjchem-119 514 24 localized localize VERB eurjchem-119 514 25     SPACE eurjchem-119 514 26 on on ADP eurjchem-119 514 27     SPACE eurjchem-119 514 28 this this DET eurjchem-119 514 29     SPACE eurjchem-119 514 30 molecular molecular ADJ eurjchem-119 514 31     SPACE eurjchem-119 514 32 fragment fragment NOUN eurjchem-119 514 33 . . PUNCT eurjchem-119 514 34     SPACE eurjchem-119 514 35 indeed indeed ADV eurjchem-119 514 36 , , PUNCT eurjchem-119 514 37     SPACE eurjchem-119 514 38 it it PRON eurjchem-119 514 39     SPACE eurjchem-119 514 40 was be AUX eurjchem-119 514 41     SPACE eurjchem-119 514 42 shown show VERB eurjchem-119 514 43     SPACE eurjchem-119 514 44 to to PART eurjchem-119 514 45     SPACE eurjchem-119 514 46 result result VERB eurjchem-119 514 47     SPACE eurjchem-119 514 48 in in ADP eurjchem-119 514 49     SPACE eurjchem-119 514 50 greated greate VERB eurjchem-119 514 51     SPACE eurjchem-119 514 52 stabilization stabilization NOUN eurjchem-119 514 53     SPACE eurjchem-119 514 54 of of ADP eurjchem-119 514 55     SPACE eurjchem-119 514 56 the the DET eurjchem-119 514 57     SPACE eurjchem-119 514 58 donor donor NOUN eurjchem-119 514 59     SPACE eurjchem-119 514 60 substituent substituent NOUN eurjchem-119 514 61     SPACE eurjchem-119 514 62 lone lone ADJ eurjchem-119 514 63     SPACE eurjchem-119 514 64 pair pair NOUN eurjchem-119 514 65 , , PUNCT eurjchem-119 514 66     SPACE eurjchem-119 514 67 relative relative NOUN eurjchem-119 514 68     SPACE eurjchem-119 514 69 to to ADP eurjchem-119 514 70     SPACE eurjchem-119 514 71 the the DET eurjchem-119 514 72     SPACE eurjchem-119 514 73 pair pair NOUN eurjchem-119 514 74     SPACE eurjchem-119 514 75 of of ADP eurjchem-119 514 76     SPACE eurjchem-119 514 77 essential essential ADJ eurjchem-119 514 78     SPACE eurjchem-119 514 79 orbitals orbital NOUN eurjchem-119 514 80 . . PUNCT eurjchem-119 514 81     SPACE eurjchem-119 515 1 the the DET eurjchem-119 515 2     SPACE eurjchem-119 515 3 modified modify VERB eurjchem-119 515 4     SPACE eurjchem-119 515 5 prototype prototype NOUN eurjchem-119 515 6     SPACE eurjchem-119 515 7 ( ( PUNCT eurjchem-119 515 8 molecule molecule NOUN eurjchem-119 515 9     SPACE eurjchem-119 515 10 2c 2c NUM eurjchem-119 515 11 ) ) PUNCT eurjchem-119 515 12     SPACE eurjchem-119 515 13 is be AUX eurjchem-119 515 14     SPACE eurjchem-119 515 15 shown show VERB eurjchem-119 515 16     SPACE eurjchem-119 515 17 on on ADP eurjchem-119 515 18     SPACE eurjchem-119 515 19 scheme scheme NOUN eurjchem-119 515 20     SPACE eurjchem-119 515 21 4 4 NUM eurjchem-119 515 22 . . PUNCT eurjchem-119 515 23     SPACE eurjchem-119 515 24 comparison comparison NOUN eurjchem-119 515 25     SPACE eurjchem-119 515 26 of of ADP eurjchem-119 515 27     SPACE eurjchem-119 515 28 the the DET eurjchem-119 515 29     SPACE eurjchem-119 515 30 energy energy NOUN eurjchem-119 515 31     SPACE eurjchem-119 515 32 levels level NOUN eurjchem-119 515 33     SPACE eurjchem-119 515 34 in in ADP eurjchem-119 515 35     SPACE eurjchem-119 515 36 the the DET eurjchem-119 515 37     SPACE eurjchem-119 515 38 molecules molecule NOUN eurjchem-119 515 39     SPACE eurjchem-119 515 40 2b 2b NOUN eurjchem-119 515 41     SPACE eurjchem-119 515 42 and and CCONJ eurjchem-119 515 43     SPACE eurjchem-119 515 44 2c 2c NOUN eurjchem-119 515 45     SPACE eurjchem-119 515 46 is be AUX eurjchem-119 515 47     SPACE eurjchem-119 515 48 presented present VERB eurjchem-119 515 49     SPACE eurjchem-119 515 50 in in ADP eurjchem-119 515 51     SPACE eurjchem-119 515 52 figure figure NOUN eurjchem-119 515 53     SPACE eurjchem-119 515 54 11 11 NUM eurjchem-119 515 55 . . PUNCT eurjchem-119 515 56     SPACE eurjchem-119 516 1 while while SCONJ eurjchem-119 516 2     SPACE eurjchem-119 516 3 perfluorination perfluorination NOUN eurjchem-119 516 4     SPACE eurjchem-119 516 5 of of ADP eurjchem-119 516 6     SPACE eurjchem-119 516 7 the the DET eurjchem-119 516 8     SPACE eurjchem-119 516 9 pendant pendant ADJ eurjchem-119 516 10     SPACE eurjchem-119 516 11 group group NOUN eurjchem-119 516 12     SPACE eurjchem-119 516 13 lowers lower VERB eurjchem-119 516 14     SPACE eurjchem-119 516 15 energy energy NOUN eurjchem-119 516 16     SPACE eurjchem-119 516 17 for for ADP eurjchem-119 516 18     SPACE eurjchem-119 516 19 all all DET eurjchem-119 516 20     SPACE eurjchem-119 516 21 the the DET eurjchem-119 516 22     SPACE eurjchem-119 516 23 orbitals orbital NOUN eurjchem-119 516 24     SPACE eurjchem-119 516 25 considered consider VERB eurjchem-119 516 26 , , PUNCT eurjchem-119 516 27     SPACE eurjchem-119 516 28 the the DET eurjchem-119 516 29     SPACE eurjchem-119 516 30 stabilization stabilization NOUN eurjchem-119 516 31     SPACE eurjchem-119 516 32 is be AUX eurjchem-119 516 33     SPACE eurjchem-119 516 34 the the DET eurjchem-119 516 35     SPACE eurjchem-119 516 36 greatest great ADJ eurjchem-119 516 37     SPACE eurjchem-119 516 38 for for ADP eurjchem-119 516 39     SPACE eurjchem-119 516 40 the the DET eurjchem-119 516 41     SPACE eurjchem-119 516 42 lone lone ADJ eurjchem-119 516 43     SPACE eurjchem-119 516 44 pair pair NOUN eurjchem-119 516 45     SPACE eurjchem-119 516 46 orbital orbital NOUN eurjchem-119 516 47 , , PUNCT eurjchem-119 516 48     SPACE eurjchem-119 516 49 localized localize VERB eurjchem-119 516 50     SPACE eurjchem-119 516 51 primarily primarily ADV eurjchem-119 516 52     SPACE eurjchem-119 516 53 on on ADP eurjchem-119 516 54     SPACE eurjchem-119 516 55 this this DET eurjchem-119 516 56     SPACE eurjchem-119 516 57 fragment fragment NOUN eurjchem-119 516 58 . . PUNCT eurjchem-119 516 59                 SPACE eurjchem-119 517 1 ( ( PUNCT eurjchem-119 517 2 b b NOUN eurjchem-119 517 3 ) ) PUNCT eurjchem-119 517 4             SPACE eurjchem-119 517 5 ( ( PUNCT eurjchem-119 517 6 c c NOUN eurjchem-119 517 7 ) ) PUNCT eurjchem-119 517 8         SPACE eurjchem-119 517 9 figure figure NOUN eurjchem-119 517 10     SPACE eurjchem-119 517 11 10 10 NUM eurjchem-119 517 12 . . PUNCT eurjchem-119 518 1 relaxed relax VERB eurjchem-119 518 2     SPACE eurjchem-119 518 3 energy energy NOUN eurjchem-119 518 4     SPACE eurjchem-119 518 5 scan scan NOUN eurjchem-119 518 6     SPACE eurjchem-119 518 7 for for ADP eurjchem-119 518 8     SPACE eurjchem-119 518 9 photocyclization photocyclization NOUN eurjchem-119 518 10     SPACE eurjchem-119 518 11 in in ADP eurjchem-119 518 12     SPACE eurjchem-119 518 13 molecules molecule NOUN eurjchem-119 518 14     SPACE eurjchem-119 518 15 2b 2b NOUN eurjchem-119 518 16 ( ( PUNCT eurjchem-119 518 17 b b NOUN eurjchem-119 518 18 , , PUNCT eurjchem-119 518 19     SPACE eurjchem-119 518 20 top top NOUN eurjchem-119 518 21 ) ) PUNCT eurjchem-119 518 22     SPACE eurjchem-119 518 23 and and CCONJ eurjchem-119 518 24     SPACE eurjchem-119 518 25 2c 2c NOUN eurjchem-119 518 26     SPACE eurjchem-119 518 27 ( ( PUNCT eurjchem-119 518 28 c c PROPN eurjchem-119 518 29 , , PUNCT eurjchem-119 518 30     SPACE eurjchem-119 518 31 bottom bottom NOUN eurjchem-119 518 32 ) ) PUNCT eurjchem-119 518 33 , , PUNCT eurjchem-119 518 34     SPACE eurjchem-119 518 35 according accord VERB eurjchem-119 518 36     SPACE eurjchem-119 518 37 to to ADP eurjchem-119 518 38     SPACE eurjchem-119 518 39 our our PRON eurjchem-119 518 40     SPACE eurjchem-119 518 41 results result NOUN eurjchem-119 518 42     SPACE eurjchem-119 518 43 at at ADP eurjchem-119 518 44     SPACE eurjchem-119 518 45 the the DET eurjchem-119 518 46     SPACE eurjchem-119 518 47 atda‐udft//sts‐ atda‐udft//sts‐ NOUN eurjchem-119 518 48 dft dft PROPN eurjchem-119 518 49 , , PUNCT eurjchem-119 518 50     SPACE eurjchem-119 518 51 m05‐2x/6‐31 m05‐2x/6‐31 ADP eurjchem-119 518 52 g g NOUN eurjchem-119 518 53     SPACE eurjchem-119 518 54 level level NOUN eurjchem-119 518 55     SPACE eurjchem-119 518 56 of of ADP eurjchem-119 518 57     SPACE eurjchem-119 518 58 theory theory NOUN eurjchem-119 518 59 . . PUNCT eurjchem-119 518 60     SPACE eurjchem-119 519 1 the the DET eurjchem-119 519 2     SPACE eurjchem-119 519 3 legend legend NOUN eurjchem-119 519 4     SPACE eurjchem-119 519 5 is be AUX eurjchem-119 519 6     SPACE eurjchem-119 519 7 the the DET eurjchem-119 519 8     SPACE eurjchem-119 519 9 same same ADJ eurjchem-119 519 10     SPACE eurjchem-119 519 11 as as ADP eurjchem-119 519 12     SPACE eurjchem-119 519 13 in in ADP eurjchem-119 519 14     SPACE eurjchem-119 519 15 figure figure NOUN eurjchem-119 519 16     SPACE eurjchem-119 519 17 6 6 NUM eurjchem-119 519 18 . . PUNCT eurjchem-119 519 19     SPACE eurjchem-119 519 20 while while SCONJ eurjchem-119 519 21     SPACE eurjchem-119 519 22 for for ADP eurjchem-119 519 23     SPACE eurjchem-119 519 24 2b 2b NOUN eurjchem-119 519 25     SPACE eurjchem-119 519 26 the the DET eurjchem-119 519 27     SPACE eurjchem-119 519 28 both both PRON eurjchem-119 519 29     SPACE eurjchem-119 519 30 excited excited ADJ eurjchem-119 519 31     SPACE eurjchem-119 519 32 states state NOUN eurjchem-119 519 33     SPACE eurjchem-119 519 34 exhibit exhibit VERB eurjchem-119 519 35     SPACE eurjchem-119 519 36 potential potential ADJ eurjchem-119 519 37     SPACE eurjchem-119 519 38 energy energy NOUN eurjchem-119 519 39     SPACE eurjchem-119 519 40 barriers barrier NOUN eurjchem-119 519 41     SPACE eurjchem-119 519 42 from from ADP eurjchem-119 519 43     SPACE eurjchem-119 519 44 the the DET eurjchem-119 519 45     SPACE eurjchem-119 519 46 open open ADJ eurjchem-119 519 47     SPACE eurjchem-119 519 48 isomer isomer NOUN eurjchem-119 519 49     SPACE eurjchem-119 519 50 to to ADP eurjchem-119 519 51     SPACE eurjchem-119 519 52 the the DET eurjchem-119 519 53     SPACE eurjchem-119 519 54 pericyclic pericyclic NOUN eurjchem-119 519 55     SPACE eurjchem-119 519 56 minimum minimum NOUN eurjchem-119 519 57     SPACE eurjchem-119 519 58 ( ( PUNCT eurjchem-119 519 59 b b NOUN eurjchem-119 519 60 , , PUNCT eurjchem-119 519 61     SPACE eurjchem-119 519 62 top top NOUN eurjchem-119 519 63 ) ) PUNCT eurjchem-119 519 64 , , PUNCT eurjchem-119 519 65     SPACE eurjchem-119 519 66 there there PRON eurjchem-119 519 67     SPACE eurjchem-119 519 68 is be AUX eurjchem-119 519 69     SPACE eurjchem-119 519 70 no no ADV eurjchem-119 519 71     SPACE eurjchem-119 519 72 such such ADJ eurjchem-119 519 73     SPACE eurjchem-119 519 74 a a DET eurjchem-119 519 75     SPACE eurjchem-119 519 76 barrier barrier NOUN eurjchem-119 519 77     SPACE eurjchem-119 519 78 in in ADP eurjchem-119 519 79     SPACE eurjchem-119 519 80 case case NOUN eurjchem-119 519 81     SPACE eurjchem-119 519 82 of of ADP eurjchem-119 519 83     SPACE eurjchem-119 519 84 2c 2c NOUN eurjchem-119 519 85     SPACE eurjchem-119 519 86 ( ( PUNCT eurjchem-119 519 87 c c PROPN eurjchem-119 519 88 , , PUNCT eurjchem-119 519 89     SPACE eurjchem-119 519 90 bottom bottom NOUN eurjchem-119 519 91 ) ) PUNCT eurjchem-119 519 92 . . PUNCT eurjchem-119 519 93     SPACE eurjchem-119 520 1 this this PRON eurjchem-119 520 2     SPACE eurjchem-119 520 3 indicates indicate VERB eurjchem-119 520 4     SPACE eurjchem-119 520 5 that that SCONJ eurjchem-119 520 6     SPACE eurjchem-119 520 7 an an DET eurjchem-119 520 8     SPACE eurjchem-119 520 9 ultrafast ultrafast ADJ eurjchem-119 520 10     SPACE eurjchem-119 520 11 photoconversion photoconversion NOUN eurjchem-119 520 12     SPACE eurjchem-119 520 13 is be AUX eurjchem-119 520 14     SPACE eurjchem-119 520 15 expected expect VERB eurjchem-119 520 16     SPACE eurjchem-119 520 17 for for ADP eurjchem-119 520 18     SPACE eurjchem-119 520 19 2c 2c NOUN eurjchem-119 520 20 . . PUNCT eurjchem-119 520 21         SPACE eurjchem-119 520 22 the the DET eurjchem-119 520 23     SPACE eurjchem-119 520 24 plot plot NOUN eurjchem-119 520 25     SPACE eurjchem-119 520 26 of of ADP eurjchem-119 520 27     SPACE eurjchem-119 520 28 ress ress NOUN eurjchem-119 520 29     SPACE eurjchem-119 520 30 for for ADP eurjchem-119 520 31     SPACE eurjchem-119 520 32 the the DET eurjchem-119 520 33     SPACE eurjchem-119 520 34 excited excited ADJ eurjchem-119 520 35     SPACE eurjchem-119 520 36 states state NOUN eurjchem-119 520 37     SPACE eurjchem-119 520 38 in in ADP eurjchem-119 520 39     SPACE eurjchem-119 520 40 molecule molecule NOUN eurjchem-119 520 41     SPACE eurjchem-119 520 42 2c 2c NOUN eurjchem-119 520 43     SPACE eurjchem-119 520 44 ( ( PUNCT eurjchem-119 520 45 figure figure NOUN eurjchem-119 520 46     SPACE eurjchem-119 520 47 10c 10c NOUN eurjchem-119 520 48 ) ) PUNCT eurjchem-119 520 49     SPACE eurjchem-119 520 50 confirms confirm VERB eurjchem-119 520 51     SPACE eurjchem-119 520 52 the the DET eurjchem-119 520 53     SPACE eurjchem-119 520 54 essential essential ADJ eurjchem-119 520 55     SPACE eurjchem-119 520 56 orbital orbital ADJ eurjchem-119 520 57     SPACE eurjchem-119 520 58 analysis analysis NOUN eurjchem-119 520 59 . . PUNCT eurjchem-119 520 60     SPACE eurjchem-119 521 1 the the DET eurjchem-119 521 2     SPACE eurjchem-119 521 3 energy energy NOUN eurjchem-119 521 4     SPACE eurjchem-119 521 5 of of ADP eurjchem-119 521 6     SPACE eurjchem-119 521 7 the the DET eurjchem-119 521 8     SPACE eurjchem-119 521 9 lowest low ADJ eurjchem-119 521 10     SPACE eurjchem-119 521 11 excited excited ADJ eurjchem-119 521 12     SPACE eurjchem-119 521 13 state state NOUN eurjchem-119 521 14     SPACE eurjchem-119 521 15 is be AUX eurjchem-119 521 16     SPACE eurjchem-119 521 17 monotonically monotonically ADV eurjchem-119 521 18     SPACE eurjchem-119 521 19 decreasing decrease VERB eurjchem-119 521 20     SPACE eurjchem-119 521 21 from from ADP eurjchem-119 521 22     SPACE eurjchem-119 521 23 the the DET eurjchem-119 521 24     SPACE eurjchem-119 521 25 franck‐condon franck‐condon ADJ eurjchem-119 521 26     SPACE eurjchem-119 521 27 region region NOUN eurjchem-119 521 28     SPACE eurjchem-119 521 29 of of ADP eurjchem-119 521 30     SPACE eurjchem-119 521 31 the the DET eurjchem-119 521 32     SPACE eurjchem-119 521 33 open open ADJ eurjchem-119 521 34     SPACE eurjchem-119 521 35 form form NOUN eurjchem-119 521 36     SPACE eurjchem-119 521 37 to to ADP eurjchem-119 521 38     SPACE eurjchem-119 521 39 the the DET eurjchem-119 521 40     SPACE eurjchem-119 521 41 pericyclic pericyclic NOUN eurjchem-119 521 42     SPACE eurjchem-119 521 43 minimum minimum NOUN eurjchem-119 521 44     SPACE eurjchem-119 521 45 with with ADP eurjchem-119 521 46     SPACE eurjchem-119 521 47 no no DET eurjchem-119 521 48     SPACE eurjchem-119 521 49 barrier barrier NOUN eurjchem-119 521 50 . . PUNCT eurjchem-119 521 51     SPACE eurjchem-119 522 1 thus thus ADV eurjchem-119 522 2 , , PUNCT eurjchem-119 522 3     SPACE eurjchem-119 522 4 the the DET eurjchem-119 522 5     SPACE eurjchem-119 522 6 electronic electronic ADJ eurjchem-119 522 7     SPACE eurjchem-119 522 8 structure structure NOUN eurjchem-119 522 9     SPACE eurjchem-119 522 10 of of ADP eurjchem-119 522 11     SPACE eurjchem-119 522 12 the the DET eurjchem-119 522 13     SPACE eurjchem-119 522 14 reactant reactant NOUN eurjchem-119 522 15     SPACE eurjchem-119 522 16 can can AUX eurjchem-119 522 17     SPACE eurjchem-119 522 18 be be AUX eurjchem-119 522 19     SPACE eurjchem-119 522 20 used use VERB eurjchem-119 522 21     SPACE eurjchem-119 522 22 to to PART eurjchem-119 522 23     SPACE eurjchem-119 522 24 predict predict VERB eurjchem-119 522 25     SPACE eurjchem-119 522 26 the the DET eurjchem-119 522 27     SPACE eurjchem-119 522 28 nature nature NOUN eurjchem-119 522 29     SPACE eurjchem-119 522 30 of of ADP eurjchem-119 522 31     SPACE eurjchem-119 522 32 the the DET eurjchem-119 522 33     SPACE eurjchem-119 522 34 lowest low ADJ eurjchem-119 522 35     SPACE eurjchem-119 522 36 excited excited ADJ eurjchem-119 522 37     SPACE eurjchem-119 522 38 state state NOUN eurjchem-119 522 39     SPACE eurjchem-119 522 40 of of ADP eurjchem-119 522 41     SPACE eurjchem-119 522 42 the the DET eurjchem-119 522 43     SPACE eurjchem-119 522 44 molecule molecule NOUN eurjchem-119 522 45 , , PUNCT eurjchem-119 522 46     SPACE eurjchem-119 522 47 potential potential ADJ eurjchem-119 522 48     SPACE eurjchem-119 522 49 energy energy NOUN eurjchem-119 522 50     SPACE eurjchem-119 522 51 surface surface NOUN eurjchem-119 522 52     SPACE eurjchem-119 522 53 for for ADP eurjchem-119 522 54     SPACE eurjchem-119 522 55 this this PRON eurjchem-119 522 56     SPACE eurjchem-119 522 57 excited excited ADJ eurjchem-119 522 58     SPACE eurjchem-119 522 59 state state NOUN eurjchem-119 522 60 , , PUNCT eurjchem-119 522 61     SPACE eurjchem-119 522 62 and and CCONJ eurjchem-119 522 63     SPACE eurjchem-119 522 64 the the DET eurjchem-119 522 65     SPACE eurjchem-119 522 66 photochemical photochemical NOUN eurjchem-119 522 67     SPACE eurjchem-119 522 68 kinetics kinetic NOUN eurjchem-119 522 69     SPACE eurjchem-119 522 70 of of ADP eurjchem-119 522 71     SPACE eurjchem-119 522 72 electrocyclization electrocyclization NOUN eurjchem-119 522 73 . . PUNCT eurjchem-119 522 74     SPACE eurjchem-119 523 1 based base VERB eurjchem-119 523 2     SPACE eurjchem-119 523 3 on on ADP eurjchem-119 523 4     SPACE eurjchem-119 523 5 the the DET eurjchem-119 523 6     SPACE eurjchem-119 523 7 electronic electronic ADJ eurjchem-119 523 8     SPACE eurjchem-119 523 9 structure structure NOUN eurjchem-119 523 10     SPACE eurjchem-119 523 11 of of ADP eurjchem-119 523 12     SPACE eurjchem-119 523 13 the the DET eurjchem-119 523 14     SPACE eurjchem-119 523 15 systems system NOUN eurjchem-119 523 16     SPACE eurjchem-119 523 17 considered consider VERB eurjchem-119 523 18     SPACE eurjchem-119 523 19 in in ADP eurjchem-119 523 20     SPACE eurjchem-119 523 21 this this DET eurjchem-119 523 22     SPACE eurjchem-119 523 23 subsection subsection NOUN eurjchem-119 523 24 , , PUNCT eurjchem-119 523 25     SPACE eurjchem-119 523 26 a a DET eurjchem-119 523 27     SPACE eurjchem-119 523 28 general general ADJ eurjchem-119 523 29     SPACE eurjchem-119 523 30 design design NOUN eurjchem-119 523 31     SPACE eurjchem-119 523 32 principle principle NOUN eurjchem-119 523 33     SPACE eurjchem-119 523 34 for for ADP eurjchem-119 523 35     SPACE eurjchem-119 523 36 the the DET eurjchem-119 523 37     SPACE eurjchem-119 523 38 photochromic photochromic ADJ eurjchem-119 523 39     SPACE eurjchem-119 523 40 molecules molecule NOUN eurjchem-119 523 41     SPACE eurjchem-119 523 42 was be AUX eurjchem-119 523 43     SPACE eurjchem-119 523 44 formulated formulate VERB eurjchem-119 523 45     SPACE eurjchem-119 523 46 [ [ X eurjchem-119 523 47 30 30 NUM eurjchem-119 523 48 ] ] NUM eurjchem-119 523 49 : : PUNCT eurjchem-119 523 50     SPACE eurjchem-119 523 51 substituents substituent NOUN eurjchem-119 523 52     SPACE eurjchem-119 523 53 should should AUX eurjchem-119 523 54     SPACE eurjchem-119 523 55 not not PART eurjchem-119 523 56     SPACE eurjchem-119 523 57 introduce introduce VERB eurjchem-119 523 58     SPACE eurjchem-119 523 59 any any DET eurjchem-119 523 60     SPACE eurjchem-119 523 61 electron electron NOUN eurjchem-119 523 62     SPACE eurjchem-119 523 63 energy energy NOUN eurjchem-119 523 64     SPACE eurjchem-119 523 65 levels level NOUN eurjchem-119 523 66     SPACE eurjchem-119 523 67 within within ADP eurjchem-119 523 68     SPACE eurjchem-119 523 69 the the DET eurjchem-119 523 70     SPACE eurjchem-119 523 71 homo‐lumo homo‐lumo NOUN eurjchem-119 523 72     SPACE eurjchem-119 523 73 gap gap NOUN eurjchem-119 523 74     SPACE eurjchem-119 523 75 between between ADP eurjchem-119 523 76     SPACE eurjchem-119 523 77 the the DET eurjchem-119 523 78     SPACE eurjchem-119 523 79 essential essential ADJ eurjchem-119 523 80     SPACE eurjchem-119 523 81 orbitals orbital NOUN eurjchem-119 523 82 . . PUNCT eurjchem-119 523 83     SPACE eurjchem-119 523 84 158 158 NUM eurjchem-119 523 85     SPACE eurjchem-119 523 86 masunov masunov NOUN eurjchem-119 523 87     SPACE eurjchem-119 523 88 and and CCONJ eurjchem-119 523 89     SPACE eurjchem-119 523 90 mikhailov mikhailov PROPN eurjchem-119 523 91     SPACE eurjchem-119 523 92 / / SYM eurjchem-119 523 93     SPACE eurjchem-119 523 94 european european ADJ eurjchem-119 523 95     SPACE eurjchem-119 523 96 journal journal NOUN eurjchem-119 523 97     SPACE eurjchem-119 523 98 of of ADP eurjchem-119 523 99     SPACE eurjchem-119 523 100 chemistry chemistry NOUN eurjchem-119 523 101     SPACE eurjchem-119 523 102 1 1 NUM eurjchem-119 523 103     SPACE eurjchem-119 523 104 ( ( PUNCT eurjchem-119 523 105 2 2 NUM eurjchem-119 523 106 ) ) PUNCT eurjchem-119 523 107     SPACE eurjchem-119 523 108 ( ( PUNCT eurjchem-119 523 109 2010 2010 NUM eurjchem-119 523 110 ) ) PUNCT eurjchem-119 523 111     SPACE eurjchem-119 523 112 142­161 142­161 NUM eurjchem-119 523 113                     SPACE eurjchem-119 523 114 figure figure NOUN eurjchem-119 523 115     SPACE eurjchem-119 523 116 11 11 NUM eurjchem-119 523 117 . . PUNCT eurjchem-119 523 118     SPACE eurjchem-119 523 119 kohn‐sham kohn‐sham PROPN eurjchem-119 523 120     SPACE eurjchem-119 523 121 energy energy NOUN eurjchem-119 523 122     SPACE eurjchem-119 523 123 levels level NOUN eurjchem-119 523 124     SPACE eurjchem-119 523 125 ( ( PUNCT eurjchem-119 523 126 a.u a.u PROPN eurjchem-119 523 127 . . PROPN eurjchem-119 523 128 ) ) PUNCT eurjchem-119 523 129     SPACE eurjchem-119 523 130 and and CCONJ eurjchem-119 523 131     SPACE eurjchem-119 523 132 orbital orbital ADJ eurjchem-119 523 133     SPACE eurjchem-119 523 134 plots plot NOUN eurjchem-119 523 135     SPACE eurjchem-119 523 136 for for ADP eurjchem-119 523 137     SPACE eurjchem-119 523 138 open open ADJ eurjchem-119 523 139     SPACE eurjchem-119 523 140 forms form NOUN eurjchem-119 523 141     SPACE eurjchem-119 523 142 of of ADP eurjchem-119 523 143     SPACE eurjchem-119 523 144 the the DET eurjchem-119 523 145     SPACE eurjchem-119 523 146 compounds compound NOUN eurjchem-119 523 147     SPACE eurjchem-119 523 148 2b 2b NOUN eurjchem-119 523 149     SPACE eurjchem-119 523 150 ( ( PUNCT eurjchem-119 523 151 left leave VERB eurjchem-119 523 152 ) ) PUNCT eurjchem-119 523 153     SPACE eurjchem-119 523 154 and and CCONJ eurjchem-119 523 155     SPACE eurjchem-119 523 156 2c 2c NOUN eurjchem-119 523 157     SPACE eurjchem-119 523 158 ( ( PUNCT eurjchem-119 523 159 right right ADJ eurjchem-119 523 160 ) ) PUNCT eurjchem-119 523 161     SPACE eurjchem-119 523 162 at at ADP eurjchem-119 523 163     SPACE eurjchem-119 523 164 the the DET eurjchem-119 523 165     SPACE eurjchem-119 523 166 m05‐2x/6‐31 m05‐2x/6‐31 ADP eurjchem-119 523 167 g g NOUN eurjchem-119 523 168     SPACE eurjchem-119 523 169 level level NOUN eurjchem-119 523 170     SPACE eurjchem-119 523 171 of of ADP eurjchem-119 523 172     SPACE eurjchem-119 523 173 theory theory NOUN eurjchem-119 523 174 . . PUNCT eurjchem-119 523 175     SPACE eurjchem-119 524 1 while while SCONJ eurjchem-119 524 2     SPACE eurjchem-119 524 3 the the DET eurjchem-119 524 4     SPACE eurjchem-119 524 5 orbitals orbital NOUN eurjchem-119 524 6     SPACE eurjchem-119 524 7 essential essential ADJ eurjchem-119 524 8     SPACE eurjchem-119 524 9 for for ADP eurjchem-119 524 10     SPACE eurjchem-119 524 11 the the DET eurjchem-119 524 12     SPACE eurjchem-119 524 13 ring ring NOUN eurjchem-119 524 14     SPACE eurjchem-119 524 15 closure closure NOUN eurjchem-119 524 16     SPACE eurjchem-119 524 17 are be AUX eurjchem-119 524 18     SPACE eurjchem-119 524 19 homo–1 homo–1 NOUN eurjchem-119 524 20     SPACE eurjchem-119 524 21 and and CCONJ eurjchem-119 524 22     SPACE eurjchem-119 524 23 lumo lumo NOUN eurjchem-119 524 24     SPACE eurjchem-119 524 25 in in ADP eurjchem-119 524 26     SPACE eurjchem-119 524 27 2b 2b NOUN eurjchem-119 524 28 , , PUNCT eurjchem-119 524 29     SPACE eurjchem-119 524 30 they they PRON eurjchem-119 524 31     SPACE eurjchem-119 524 32 are be AUX eurjchem-119 524 33     SPACE eurjchem-119 524 34 homo homo NOUN eurjchem-119 524 35     SPACE eurjchem-119 524 36 and and CCONJ eurjchem-119 524 37     SPACE eurjchem-119 524 38 lumo lumo NOUN eurjchem-119 524 39     SPACE eurjchem-119 524 40 in in ADP eurjchem-119 524 41     SPACE eurjchem-119 524 42 2c 2c NOUN eurjchem-119 524 43 . . PUNCT eurjchem-119 524 44     SPACE eurjchem-119 525 1 this this PRON eurjchem-119 525 2     SPACE eurjchem-119 525 3 is be AUX eurjchem-119 525 4     SPACE eurjchem-119 525 5 the the DET eurjchem-119 525 6     SPACE eurjchem-119 525 7 reason reason NOUN eurjchem-119 525 8     SPACE eurjchem-119 525 9 why why SCONJ eurjchem-119 525 10     SPACE eurjchem-119 525 11 the the DET eurjchem-119 525 12     SPACE eurjchem-119 525 13 lowest low ADJ eurjchem-119 525 14     SPACE eurjchem-119 525 15 excited excited ADJ eurjchem-119 525 16     SPACE eurjchem-119 525 17 state state NOUN eurjchem-119 525 18     SPACE eurjchem-119 525 19 of of ADP eurjchem-119 525 20     SPACE eurjchem-119 525 21 2c 2c NOUN eurjchem-119 525 22     SPACE eurjchem-119 525 23 is be AUX eurjchem-119 525 24     SPACE eurjchem-119 525 25 photoreactive photoreactive ADJ eurjchem-119 525 26 . . PUNCT eurjchem-119 525 27                 SPACE eurjchem-119 525 28 figure figure NOUN eurjchem-119 525 29     SPACE eurjchem-119 525 30 12 12 NUM eurjchem-119 525 31 . . PUNCT eurjchem-119 525 32     SPACE eurjchem-119 525 33 1pa 1pa NOUN eurjchem-119 525 34     SPACE eurjchem-119 525 35 ( ( PUNCT eurjchem-119 525 36 bottom bottom ADJ eurjchem-119 525 37     SPACE eurjchem-119 525 38 row row NOUN eurjchem-119 525 39 ) ) PUNCT eurjchem-119 525 40     SPACE eurjchem-119 525 41 and and CCONJ eurjchem-119 525 42     SPACE eurjchem-119 525 43 2pa 2pa ADJ eurjchem-119 525 44     SPACE eurjchem-119 525 45 ( ( PUNCT eurjchem-119 525 46 top top ADJ eurjchem-119 525 47     SPACE eurjchem-119 525 48 row row NOUN eurjchem-119 525 49 ) ) PUNCT eurjchem-119 525 50     SPACE eurjchem-119 525 51 spectra spectra NOUN eurjchem-119 525 52     SPACE eurjchem-119 525 53 for for ADP eurjchem-119 525 54     SPACE eurjchem-119 525 55 molecules molecule NOUN eurjchem-119 525 56     SPACE eurjchem-119 525 57 2b 2b NOUN eurjchem-119 525 58     SPACE eurjchem-119 525 59 ( ( PUNCT eurjchem-119 525 60 right right ADJ eurjchem-119 525 61     SPACE eurjchem-119 525 62 column column NOUN eurjchem-119 525 63 ) ) PUNCT eurjchem-119 525 64     SPACE eurjchem-119 525 65 and and CCONJ eurjchem-119 525 66     SPACE eurjchem-119 525 67 2c 2c NOUN eurjchem-119 525 68     SPACE eurjchem-119 525 69 ( ( PUNCT eurjchem-119 525 70 left leave VERB eurjchem-119 525 71     SPACE eurjchem-119 525 72 column column NOUN eurjchem-119 525 73 ) ) PUNCT eurjchem-119 525 74     SPACE eurjchem-119 525 75 calculated calculate VERB eurjchem-119 525 76     SPACE eurjchem-119 525 77 at at ADP eurjchem-119 525 78     SPACE eurjchem-119 525 79 the the DET eurjchem-119 525 80     SPACE eurjchem-119 525 81 atda‐b3lyp/6‐31g//am1 atda‐b3lyp/6‐31g//am1 NOUN eurjchem-119 525 82     SPACE eurjchem-119 525 83 level level NOUN eurjchem-119 525 84     SPACE eurjchem-119 525 85 of of ADP eurjchem-119 525 86     SPACE eurjchem-119 525 87 theory theory NOUN eurjchem-119 525 88 . . PUNCT eurjchem-119 525 89     SPACE eurjchem-119 526 1 vertical vertical ADJ eurjchem-119 526 2     SPACE eurjchem-119 526 3 lines line NOUN eurjchem-119 526 4     SPACE eurjchem-119 526 5 correspond correspond VERB eurjchem-119 526 6     SPACE eurjchem-119 526 7 to to PART eurjchem-119 526 8     SPACE eurjchem-119 526 9 calculated calculate VERB eurjchem-119 526 10     SPACE eurjchem-119 526 11 energies energy NOUN eurjchem-119 526 12     SPACE eurjchem-119 526 13 of of ADP eurjchem-119 526 14     SPACE eurjchem-119 526 15 excited excited ADJ eurjchem-119 526 16     SPACE eurjchem-119 526 17 states state NOUN eurjchem-119 526 18 . . PUNCT eurjchem-119 526 19         SPACE eurjchem-119 527 1 the the DET eurjchem-119 527 2     SPACE eurjchem-119 527 3 theoretically theoretically ADV eurjchem-119 527 4     SPACE eurjchem-119 527 5 predicted predict VERB eurjchem-119 527 6     SPACE eurjchem-119 527 7 1pa 1pa NOUN eurjchem-119 527 8     SPACE eurjchem-119 527 9 and and CCONJ eurjchem-119 527 10     SPACE eurjchem-119 527 11 2pa 2pa ADJ eurjchem-119 527 12     SPACE eurjchem-119 527 13 spectra spectra NOUN eurjchem-119 527 14     SPACE eurjchem-119 527 15 for for ADP eurjchem-119 527 16     SPACE eurjchem-119 527 17 the the DET eurjchem-119 527 18     SPACE eurjchem-119 527 19 open open ADJ eurjchem-119 527 20     SPACE eurjchem-119 527 21 form form NOUN eurjchem-119 527 22     SPACE eurjchem-119 527 23 of of ADP eurjchem-119 527 24     SPACE eurjchem-119 527 25 molecules molecule NOUN eurjchem-119 527 26     SPACE eurjchem-119 527 27 2b 2b NOUN eurjchem-119 527 28     SPACE eurjchem-119 527 29 and and CCONJ eurjchem-119 527 30     SPACE eurjchem-119 527 31 2c 2c NOUN eurjchem-119 527 32     SPACE eurjchem-119 527 33 are be AUX eurjchem-119 527 34     SPACE eurjchem-119 527 35 plotted plot VERB eurjchem-119 527 36     SPACE eurjchem-119 527 37 in in ADP eurjchem-119 527 38     SPACE eurjchem-119 527 39 figure figure NOUN eurjchem-119 527 40     SPACE eurjchem-119 527 41 12 12 NUM eurjchem-119 527 42 . . PUNCT eurjchem-119 527 43     SPACE eurjchem-119 527 44 both both DET eurjchem-119 527 45     SPACE eurjchem-119 527 46 molecules molecule NOUN eurjchem-119 527 47     SPACE eurjchem-119 527 48 demonstrate demonstrate NOUN eurjchem-119 527 49     SPACE eurjchem-119 527 50 moderate moderate ADJ eurjchem-119 527 51     SPACE eurjchem-119 527 52 2pa 2pa ADJ eurjchem-119 527 53     SPACE eurjchem-119 527 54 cross‐sections cross‐section NOUN eurjchem-119 527 55     SPACE eurjchem-119 527 56 ( ( PUNCT eurjchem-119 527 57 ca ca PROPN eurjchem-119 527 58 . . PUNCT eurjchem-119 527 59     SPACE eurjchem-119 527 60 30 30 NUM eurjchem-119 527 61     SPACE eurjchem-119 527 62 gm gm PROPN eurjchem-119 527 63 ) ) PUNCT eurjchem-119 527 64     SPACE eurjchem-119 527 65 in in ADP eurjchem-119 527 66     SPACE eurjchem-119 527 67 the the DET eurjchem-119 527 68     SPACE eurjchem-119 527 69 range range NOUN eurjchem-119 527 70     SPACE eurjchem-119 527 71 of of ADP eurjchem-119 527 72     SPACE eurjchem-119 527 73 excitation excitation NOUN eurjchem-119 527 74     SPACE eurjchem-119 527 75 energy energy NOUN eurjchem-119 527 76     SPACE eurjchem-119 527 77 300 300 NUM eurjchem-119 527 78     SPACE eurjchem-119 527 79 – – PUNCT eurjchem-119 527 80     SPACE eurjchem-119 527 81 600 600 NUM eurjchem-119 527 82     SPACE eurjchem-119 527 83 nm nm NOUN eurjchem-119 527 84 . . PUNCT eurjchem-119 527 85     SPACE eurjchem-119 527 86 to to PART eurjchem-119 527 87     SPACE eurjchem-119 527 88 increase increase VERB eurjchem-119 527 89     SPACE eurjchem-119 527 90 the the DET eurjchem-119 527 91     SPACE eurjchem-119 527 92 2pa 2pa ADJ eurjchem-119 527 93     SPACE eurjchem-119 527 94 cross‐section cross‐section NOUN eurjchem-119 527 95     SPACE eurjchem-119 527 96 some some DET eurjchem-119 527 97     SPACE eurjchem-119 527 98 additional additional ADJ eurjchem-119 527 99     SPACE eurjchem-119 527 100 chemical chemical NOUN eurjchem-119 527 101     SPACE eurjchem-119 527 102 modifications modification NOUN eurjchem-119 527 103     SPACE eurjchem-119 527 104 are be AUX eurjchem-119 527 105     SPACE eurjchem-119 527 106 necessary necessary ADJ eurjchem-119 527 107 . . PUNCT eurjchem-119 527 108     SPACE eurjchem-119 528 1 this this PRON eurjchem-119 528 2     SPACE eurjchem-119 528 3 can can AUX eurjchem-119 528 4     SPACE eurjchem-119 528 5 be be AUX eurjchem-119 528 6     SPACE eurjchem-119 528 7 a a DET eurjchem-119 528 8     SPACE eurjchem-119 528 9 subject subject NOUN eurjchem-119 528 10     SPACE eurjchem-119 528 11 of of ADP eurjchem-119 528 12     SPACE eurjchem-119 528 13 future future ADJ eurjchem-119 528 14     SPACE eurjchem-119 528 15 studies study NOUN eurjchem-119 528 16 . . PUNCT eurjchem-119 528 17         SPACE eurjchem-119 528 18 4 4 NUM eurjchem-119 528 19 . . PUNCT eurjchem-119 528 20     SPACE eurjchem-119 529 1 conclusions conclusion NOUN eurjchem-119 529 2         SPACE eurjchem-119 529 3 we we PRON eurjchem-119 529 4     SPACE eurjchem-119 529 5 reviewed review VERB eurjchem-119 529 6     SPACE eurjchem-119 529 7 the the DET eurjchem-119 529 8     SPACE eurjchem-119 529 9 current current ADJ eurjchem-119 529 10     SPACE eurjchem-119 529 11 state state NOUN eurjchem-119 529 12     SPACE eurjchem-119 529 13 of of ADP eurjchem-119 529 14     SPACE eurjchem-119 529 15 dft‐based dft‐based ADJ eurjchem-119 529 16     SPACE eurjchem-119 529 17 methods method NOUN eurjchem-119 529 18     SPACE eurjchem-119 529 19 developed develop VERB eurjchem-119 529 20     SPACE eurjchem-119 529 21 for for ADP eurjchem-119 529 22     SPACE eurjchem-119 529 23 prediction prediction NOUN eurjchem-119 529 24     SPACE eurjchem-119 529 25 of of ADP eurjchem-119 529 26     SPACE eurjchem-119 529 27 2pa 2pa ADJ eurjchem-119 529 28     SPACE eurjchem-119 529 29 cross‐sections cross‐section NOUN eurjchem-119 529 30     SPACE eurjchem-119 529 31 and and CCONJ eurjchem-119 529 32     SPACE eurjchem-119 529 33 potential potential ADJ eurjchem-119 529 34     SPACE eurjchem-119 529 35 energy energy NOUN eurjchem-119 529 36     SPACE eurjchem-119 529 37 surfaces surface NOUN eurjchem-119 529 38     SPACE eurjchem-119 529 39 of of ADP eurjchem-119 529 40     SPACE eurjchem-119 529 41 the the DET eurjchem-119 529 42     SPACE eurjchem-119 529 43 excited excited ADJ eurjchem-119 529 44     SPACE eurjchem-119 529 45 states state NOUN eurjchem-119 529 46 . . PUNCT eurjchem-119 529 47     SPACE eurjchem-119 530 1 a a DET eurjchem-119 530 2     SPACE eurjchem-119 530 3 recently recently ADV eurjchem-119 530 4     SPACE eurjchem-119 530 5 proposed propose VERB eurjchem-119 530 6     SPACE eurjchem-119 530 7 atda‐dft atda‐dft ADJ eurjchem-119 530 8     SPACE eurjchem-119 530 9 approach approach NOUN eurjchem-119 530 10 , , PUNCT eurjchem-119 530 11     SPACE eurjchem-119 530 12 based base VERB eurjchem-119 530 13     SPACE eurjchem-119 530 14 on on ADP eurjchem-119 530 15     SPACE eurjchem-119 530 16 the the DET eurjchem-119 530 17     SPACE eurjchem-119 530 18 approximate approximate ADJ eurjchem-119 530 19     SPACE eurjchem-119 530 20 second second ADJ eurjchem-119 530 21     SPACE eurjchem-119 530 22 order order NOUN eurjchem-119 530 23     SPACE eurjchem-119 530 24 response response NOUN eurjchem-119 530 25     SPACE eurjchem-119 530 26 within within ADP eurjchem-119 530 27     SPACE eurjchem-119 530 28 density density NOUN eurjchem-119 530 29     SPACE eurjchem-119 530 30 functional functional ADJ eurjchem-119 530 31     SPACE eurjchem-119 530 32 theory theory NOUN eurjchem-119 530 33     SPACE eurjchem-119 530 34 was be AUX eurjchem-119 530 35     SPACE eurjchem-119 530 36 shown show VERB eurjchem-119 530 37     SPACE eurjchem-119 530 38 to to PART eurjchem-119 530 39     SPACE eurjchem-119 530 40 be be AUX eurjchem-119 530 41     SPACE eurjchem-119 530 42 capable capable ADJ eurjchem-119 530 43     SPACE eurjchem-119 530 44 to to PART eurjchem-119 530 45     SPACE eurjchem-119 530 46 accomplish accomplish VERB eurjchem-119 530 47     SPACE eurjchem-119 530 48 both both DET eurjchem-119 530 49     SPACE eurjchem-119 530 50 goals goal NOUN eurjchem-119 530 51 . . PUNCT eurjchem-119 530 52     SPACE eurjchem-119 531 1 apart apart ADV eurjchem-119 531 2     SPACE eurjchem-119 531 3 from from ADP eurjchem-119 531 4     SPACE eurjchem-119 531 5 the the DET eurjchem-119 531 6     SPACE eurjchem-119 531 7 quantitative quantitative ADJ eurjchem-119 531 8     SPACE eurjchem-119 531 9 masunov masunov NOUN eurjchem-119 531 10     SPACE eurjchem-119 531 11 and and CCONJ eurjchem-119 531 12     SPACE eurjchem-119 531 13 mikhailov mikhailov PROPN eurjchem-119 531 14     SPACE eurjchem-119 531 15 / / SYM eurjchem-119 531 16     SPACE eurjchem-119 531 17 european european ADJ eurjchem-119 531 18     SPACE eurjchem-119 531 19 journal journal NOUN eurjchem-119 531 20     SPACE eurjchem-119 531 21 of of ADP eurjchem-119 531 22     SPACE eurjchem-119 531 23 chemistry chemistry NOUN eurjchem-119 531 24     SPACE eurjchem-119 531 25 1 1 NUM eurjchem-119 531 26     SPACE eurjchem-119 531 27 ( ( PUNCT eurjchem-119 531 28 2 2 NUM eurjchem-119 531 29 ) ) PUNCT eurjchem-119 531 30     SPACE eurjchem-119 531 31 ( ( PUNCT eurjchem-119 531 32 2010 2010 NUM eurjchem-119 531 33 ) ) PUNCT eurjchem-119 531 34     SPACE eurjchem-119 531 35 142­161 142­161 NUM eurjchem-119 531 36     SPACE eurjchem-119 531 37 159 159 NUM eurjchem-119 531 38     SPACE eurjchem-119 531 39 accuracy accuracy NOUN eurjchem-119 531 40 , , PUNCT eurjchem-119 531 41     SPACE eurjchem-119 531 42 this this DET eurjchem-119 531 43     SPACE eurjchem-119 531 44 approach approach NOUN eurjchem-119 531 45     SPACE eurjchem-119 531 46 allows allow VERB eurjchem-119 531 47     SPACE eurjchem-119 531 48 for for ADP eurjchem-119 531 49     SPACE eurjchem-119 531 50 qualitative qualitative NOUN eurjchem-119 531 51     SPACE eurjchem-119 531 52 interpretation interpretation NOUN eurjchem-119 531 53     SPACE eurjchem-119 531 54 of of ADP eurjchem-119 531 55     SPACE eurjchem-119 531 56 the the DET eurjchem-119 531 57     SPACE eurjchem-119 531 58 electronic electronic ADJ eurjchem-119 531 59     SPACE eurjchem-119 531 60 structure structure NOUN eurjchem-119 531 61     SPACE eurjchem-119 531 62 that that PRON eurjchem-119 531 63     SPACE eurjchem-119 531 64 leads lead VERB eurjchem-119 531 65     SPACE eurjchem-119 531 66 to to ADP eurjchem-119 531 67     SPACE eurjchem-119 531 68 a a DET eurjchem-119 531 69     SPACE eurjchem-119 531 70 better well ADJ eurjchem-119 531 71     SPACE eurjchem-119 531 72 understanding understanding NOUN eurjchem-119 531 73     SPACE eurjchem-119 531 74 of of ADP eurjchem-119 531 75     SPACE eurjchem-119 531 76 the the DET eurjchem-119 531 77     SPACE eurjchem-119 531 78 photophysical photophysical NOUN eurjchem-119 531 79     SPACE eurjchem-119 531 80 and and CCONJ eurjchem-119 531 81     SPACE eurjchem-119 531 82 photochemical photochemical ADJ eurjchem-119 531 83     SPACE eurjchem-119 531 84 processes process NOUN eurjchem-119 531 85     SPACE eurjchem-119 531 86 involved involve VERB eurjchem-119 531 87 . . PUNCT eurjchem-119 531 88     SPACE eurjchem-119 531 89 atda‐dft atda‐dft ADJ eurjchem-119 531 90     SPACE eurjchem-119 531 91 approach approach NOUN eurjchem-119 531 92     SPACE eurjchem-119 531 93 ( ( PUNCT eurjchem-119 531 94 a a DET eurjchem-119 531 95     SPACE eurjchem-119 531 96 posteriori posteriori NOUN eurjchem-119 531 97     SPACE eurjchem-119 531 98 tamm‐dancoff tamm‐dancoff ADV eurjchem-119 531 99     SPACE eurjchem-119 531 100 approximation approximation NOUN eurjchem-119 531 101 ) ) PUNCT eurjchem-119 531 102     SPACE eurjchem-119 531 103 accounts account NOUN eurjchem-119 531 104     SPACE eurjchem-119 531 105 for for ADP eurjchem-119 531 106     SPACE eurjchem-119 531 107 both both DET eurjchem-119 531 108     SPACE eurjchem-119 531 109 single single ADJ eurjchem-119 531 110     SPACE eurjchem-119 531 111 and and CCONJ eurjchem-119 531 112     SPACE eurjchem-119 531 113 double double ADJ eurjchem-119 531 114     SPACE eurjchem-119 531 115 excitations excitation NOUN eurjchem-119 531 116     SPACE eurjchem-119 531 117 appearing appear VERB eurjchem-119 531 118     SPACE eurjchem-119 531 119 in in ADP eurjchem-119 531 120     SPACE eurjchem-119 531 121 the the DET eurjchem-119 531 122     SPACE eurjchem-119 531 123 first first ADJ eurjchem-119 531 124     SPACE eurjchem-119 531 125 and and CCONJ eurjchem-119 531 126     SPACE eurjchem-119 531 127 second second ADJ eurjchem-119 531 128     SPACE eurjchem-119 531 129 order order NOUN eurjchem-119 531 130     SPACE eurjchem-119 531 131 time‐dependent time‐dependent NOUN eurjchem-119 531 132     SPACE eurjchem-119 531 133 dft dft NOUN eurjchem-119 531 134     SPACE eurjchem-119 531 135 in in ADP eurjchem-119 531 136     SPACE eurjchem-119 531 137 the the DET eurjchem-119 531 138     SPACE eurjchem-119 531 139 coupled couple VERB eurjchem-119 531 140     SPACE eurjchem-119 531 141 electronic electronic ADJ eurjchem-119 531 142     SPACE eurjchem-119 531 143 oscillator oscillator NOUN eurjchem-119 531 144     SPACE eurjchem-119 531 145 formalism formalism NOUN eurjchem-119 531 146 . . PUNCT eurjchem-119 531 147     SPACE eurjchem-119 532 1 the the DET eurjchem-119 532 2     SPACE eurjchem-119 532 3 permanent permanent ADJ eurjchem-119 532 4     SPACE eurjchem-119 532 5 and and CCONJ eurjchem-119 532 6     SPACE eurjchem-119 532 7 transition transition NOUN eurjchem-119 532 8     SPACE eurjchem-119 532 9 dipole dipole NOUN eurjchem-119 532 10     SPACE eurjchem-119 532 11 moments moment NOUN eurjchem-119 532 12 , , PUNCT eurjchem-119 532 13     SPACE eurjchem-119 532 14 calculated calculate VERB eurjchem-119 532 15     SPACE eurjchem-119 532 16 at at ADP eurjchem-119 532 17     SPACE eurjchem-119 532 18 this this DET eurjchem-119 532 19     SPACE eurjchem-119 532 20 approximation approximation NOUN eurjchem-119 532 21 , , PUNCT eurjchem-119 532 22     SPACE eurjchem-119 532 23 reproduce reproduce VERB eurjchem-119 532 24     SPACE eurjchem-119 532 25 well well ADV eurjchem-119 532 26     SPACE eurjchem-119 532 27 high‐level high‐level VERB eurjchem-119 532 28     SPACE eurjchem-119 532 29 ab ab PROPN eurjchem-119 532 30     SPACE eurjchem-119 532 31 initio initio NOUN eurjchem-119 532 32     SPACE eurjchem-119 532 33 values value NOUN eurjchem-119 532 34 , , PUNCT eurjchem-119 532 35     SPACE eurjchem-119 532 36 and and CCONJ eurjchem-119 532 37     SPACE eurjchem-119 532 38 atda atda NOUN eurjchem-119 532 39     SPACE eurjchem-119 532 40 predicted predict VERB eurjchem-119 532 41     SPACE eurjchem-119 532 42 2pa 2pa ADJ eurjchem-119 532 43     SPACE eurjchem-119 532 44 cross‐sections cross‐section NOUN eurjchem-119 532 45     SPACE eurjchem-119 532 46 are be AUX eurjchem-119 532 47     SPACE eurjchem-119 532 48 in in ADP eurjchem-119 532 49     SPACE eurjchem-119 532 50 agreement agreement NOUN eurjchem-119 532 51     SPACE eurjchem-119 532 52 with with ADP eurjchem-119 532 53     SPACE eurjchem-119 532 54 the the DET eurjchem-119 532 55     SPACE eurjchem-119 532 56 third‐order third‐order NOUN eurjchem-119 532 57     SPACE eurjchem-119 532 58 td‐dft td‐dft NOUN eurjchem-119 532 59     SPACE eurjchem-119 532 60 results result NOUN eurjchem-119 532 61 . . PUNCT eurjchem-119 532 62     SPACE eurjchem-119 532 63 smooth smooth ADJ eurjchem-119 532 64     SPACE eurjchem-119 532 65 potential potential ADJ eurjchem-119 532 66     SPACE eurjchem-119 532 67 energy energy NOUN eurjchem-119 532 68     SPACE eurjchem-119 532 69 surfaces surface NOUN eurjchem-119 532 70     SPACE eurjchem-119 532 71 were be AUX eurjchem-119 532 72     SPACE eurjchem-119 532 73 obtained obtain VERB eurjchem-119 532 74     SPACE eurjchem-119 532 75 by by ADP eurjchem-119 532 76     SPACE eurjchem-119 532 77 replacing replace VERB eurjchem-119 532 78     SPACE eurjchem-119 532 79 the the DET eurjchem-119 532 80     SPACE eurjchem-119 532 81 ground ground NOUN eurjchem-119 532 82     SPACE eurjchem-119 532 83 state state NOUN eurjchem-119 532 84     SPACE eurjchem-119 532 85 energy energy NOUN eurjchem-119 532 86     SPACE eurjchem-119 532 87 component component NOUN eurjchem-119 532 88     SPACE eurjchem-119 532 89 of of ADP eurjchem-119 532 90     SPACE eurjchem-119 532 91 the the DET eurjchem-119 532 92     SPACE eurjchem-119 532 93 excited excited ADJ eurjchem-119 532 94     SPACE eurjchem-119 532 95 state state NOUN eurjchem-119 532 96     SPACE eurjchem-119 532 97 with with ADP eurjchem-119 532 98     SPACE eurjchem-119 532 99 the the DET eurjchem-119 532 100     SPACE eurjchem-119 532 101 one one NOUN eurjchem-119 532 102     SPACE eurjchem-119 532 103 obtained obtain VERB eurjchem-119 532 104     SPACE eurjchem-119 532 105 in in ADP eurjchem-119 532 106     SPACE eurjchem-119 532 107 the the DET eurjchem-119 532 108     SPACE eurjchem-119 532 109 unrestricted unrestricted ADJ eurjchem-119 532 110     SPACE eurjchem-119 532 111 broken break VERB eurjchem-119 532 112     SPACE eurjchem-119 532 113 symmetry symmetry NOUN eurjchem-119 532 114     SPACE eurjchem-119 532 115 kohn‐sham kohn‐sham PROPN eurjchem-119 532 116     SPACE eurjchem-119 532 117 formalism formalism NOUN eurjchem-119 532 118     SPACE eurjchem-119 532 119 ( ( PUNCT eurjchem-119 532 120 termed term VERB eurjchem-119 532 121     SPACE eurjchem-119 532 122 here here ADV eurjchem-119 532 123     SPACE eurjchem-119 532 124 atda‐ atda‐ VERB eurjchem-119 532 125 udft udft ADJ eurjchem-119 532 126 ) ) PUNCT eurjchem-119 532 127 . . PUNCT eurjchem-119 532 128     SPACE eurjchem-119 533 1 the the DET eurjchem-119 533 2     SPACE eurjchem-119 533 3 importance importance NOUN eurjchem-119 533 4     SPACE eurjchem-119 533 5 of of ADP eurjchem-119 533 6     SPACE eurjchem-119 533 7 excited excited ADJ eurjchem-119 533 8     SPACE eurjchem-119 533 9 state state NOUN eurjchem-119 533 10     SPACE eurjchem-119 533 11 geometry geometry NOUN eurjchem-119 533 12     SPACE eurjchem-119 533 13 optimization optimization NOUN eurjchem-119 533 14     SPACE eurjchem-119 533 15 ( ( PUNCT eurjchem-119 533 16 as as SCONJ eurjchem-119 533 17     SPACE eurjchem-119 533 18 opposed opposed ADJ eurjchem-119 533 19     SPACE eurjchem-119 533 20 to to ADP eurjchem-119 533 21     SPACE eurjchem-119 533 22 the the DET eurjchem-119 533 23     SPACE eurjchem-119 533 24 habitual habitual ADJ eurjchem-119 533 25     SPACE eurjchem-119 533 26 use use NOUN eurjchem-119 533 27     SPACE eurjchem-119 533 28 of of ADP eurjchem-119 533 29     SPACE eurjchem-119 533 30 unrelaxed unrelaxed ADJ eurjchem-119 533 31     SPACE eurjchem-119 533 32 ground ground NOUN eurjchem-119 533 33     SPACE eurjchem-119 533 34 state state NOUN eurjchem-119 533 35     SPACE eurjchem-119 533 36 geometries geometry NOUN eurjchem-119 533 37 ) ) PUNCT eurjchem-119 533 38     SPACE eurjchem-119 533 39 in in ADP eurjchem-119 533 40     SPACE eurjchem-119 533 41 accurate accurate ADJ eurjchem-119 533 42     SPACE eurjchem-119 533 43 prediction prediction NOUN eurjchem-119 533 44     SPACE eurjchem-119 533 45 of of ADP eurjchem-119 533 46     SPACE eurjchem-119 533 47 these these DET eurjchem-119 533 48     SPACE eurjchem-119 533 49 potential potential ADJ eurjchem-119 533 50     SPACE eurjchem-119 533 51 energy energy NOUN eurjchem-119 533 52     SPACE eurjchem-119 533 53 surfaces surface NOUN eurjchem-119 533 54     SPACE eurjchem-119 533 55 was be AUX eurjchem-119 533 56     SPACE eurjchem-119 533 57 confirmed confirm VERB eurjchem-119 533 58 . . PUNCT eurjchem-119 533 59     SPACE eurjchem-119 534 1 for for ADP eurjchem-119 534 2     SPACE eurjchem-119 534 3 the the DET eurjchem-119 534 4     SPACE eurjchem-119 534 5 lack lack NOUN eurjchem-119 534 6     SPACE eurjchem-119 534 7 of of ADP eurjchem-119 534 8     SPACE eurjchem-119 534 9 analytical analytical ADJ eurjchem-119 534 10     SPACE eurjchem-119 534 11 derivatives derivative NOUN eurjchem-119 534 12     SPACE eurjchem-119 534 13 at at ADP eurjchem-119 534 14     SPACE eurjchem-119 534 15 the the DET eurjchem-119 534 16     SPACE eurjchem-119 534 17 atda‐udft atda‐udft ADJ eurjchem-119 534 18     SPACE eurjchem-119 534 19 theory theory NOUN eurjchem-119 534 20     SPACE eurjchem-119 534 21 level level NOUN eurjchem-119 534 22     SPACE eurjchem-119 534 23 the the DET eurjchem-119 534 24     SPACE eurjchem-119 534 25 lowest low ADJ eurjchem-119 534 26     SPACE eurjchem-119 534 27 single single ADJ eurjchem-119 534 28     SPACE eurjchem-119 534 29 and and CCONJ eurjchem-119 534 30     SPACE eurjchem-119 534 31 double double ADJ eurjchem-119 534 32     SPACE eurjchem-119 534 33 excited excited ADJ eurjchem-119 534 34     SPACE eurjchem-119 534 35 state state NOUN eurjchem-119 534 36     SPACE eurjchem-119 534 37 geometry geometry NOUN eurjchem-119 534 38     SPACE eurjchem-119 534 39 is be AUX eurjchem-119 534 40     SPACE eurjchem-119 534 41 approximated approximate VERB eurjchem-119 534 42     SPACE eurjchem-119 534 43 using use VERB eurjchem-119 534 44     SPACE eurjchem-119 534 45 the the DET eurjchem-119 534 46     SPACE eurjchem-119 534 47 slater slater NOUN eurjchem-119 534 48     SPACE eurjchem-119 534 49 transition transition NOUN eurjchem-119 534 50     SPACE eurjchem-119 534 51 state state NOUN eurjchem-119 534 52     SPACE eurjchem-119 534 53 method method NOUN eurjchem-119 534 54     SPACE eurjchem-119 534 55 ( ( PUNCT eurjchem-119 534 56 sts‐dft sts‐dft NOUN eurjchem-119 534 57 ) ) PUNCT eurjchem-119 534 58 . . PUNCT eurjchem-119 534 59     SPACE eurjchem-119 535 1 the the DET eurjchem-119 535 2     SPACE eurjchem-119 535 3 combined combine VERB eurjchem-119 535 4     SPACE eurjchem-119 535 5 atda‐ atda‐ ADV eurjchem-119 535 6 udft//sts‐dft udft//sts‐dft NOUN eurjchem-119 535 7     SPACE eurjchem-119 535 8 approach approach NOUN eurjchem-119 535 9     SPACE eurjchem-119 535 10 was be AUX eurjchem-119 535 11     SPACE eurjchem-119 535 12 shown show VERB eurjchem-119 535 13     SPACE eurjchem-119 535 14 to to PART eurjchem-119 535 15     SPACE eurjchem-119 535 16 somewhat somewhat ADV eurjchem-119 535 17     SPACE eurjchem-119 535 18 underestimate underestimate ADJ eurjchem-119 535 19     SPACE eurjchem-119 535 20 energies energy NOUN eurjchem-119 535 21     SPACE eurjchem-119 535 22 of of ADP eurjchem-119 535 23     SPACE eurjchem-119 535 24 the the DET eurjchem-119 535 25     SPACE eurjchem-119 535 26 both both PRON eurjchem-119 535 27     SPACE eurjchem-119 535 28 excited excited ADJ eurjchem-119 535 29     SPACE eurjchem-119 535 30 states state NOUN eurjchem-119 535 31     SPACE eurjchem-119 535 32 but but CCONJ eurjchem-119 535 33     SPACE eurjchem-119 535 34 closely closely ADV eurjchem-119 535 35     SPACE eurjchem-119 535 36 reproduce reproduce VERB eurjchem-119 535 37     SPACE eurjchem-119 535 38 the the DET eurjchem-119 535 39     SPACE eurjchem-119 535 40 state state NOUN eurjchem-119 535 41     SPACE eurjchem-119 535 42 ordering ordering NOUN eurjchem-119 535 43     SPACE eurjchem-119 535 44 and and CCONJ eurjchem-119 535 45     SPACE eurjchem-119 535 46 the the DET eurjchem-119 535 47     SPACE eurjchem-119 535 48 energy energy NOUN eurjchem-119 535 49     SPACE eurjchem-119 535 50 crossovers crossover NOUN eurjchem-119 535 51     SPACE eurjchem-119 535 52 predicted predict VERB eurjchem-119 535 53     SPACE eurjchem-119 535 54 at at ADP eurjchem-119 535 55     SPACE eurjchem-119 535 56 high‐level high‐level NOUN eurjchem-119 535 57     SPACE eurjchem-119 535 58 multireference multireference NOUN eurjchem-119 535 59     SPACE eurjchem-119 535 60 perturbation perturbation NOUN eurjchem-119 535 61     SPACE eurjchem-119 535 62 theory theory NOUN eurjchem-119 535 63     SPACE eurjchem-119 535 64 level level NOUN eurjchem-119 535 65     SPACE eurjchem-119 535 66 for for ADP eurjchem-119 535 67     SPACE eurjchem-119 535 68 the the DET eurjchem-119 535 69     SPACE eurjchem-119 535 70 prototypical prototypical ADJ eurjchem-119 535 71     SPACE eurjchem-119 535 72 hexatriene hexatriene NOUN eurjchem-119 535 73 / / SYM eurjchem-119 535 74 cyclohexadiene cyclohexadiene NOUN eurjchem-119 535 75     SPACE eurjchem-119 535 76 system system NOUN eurjchem-119 535 77 . . PUNCT eurjchem-119 535 78     SPACE eurjchem-119 536 1 the the DET eurjchem-119 536 2     SPACE eurjchem-119 536 3 approach approach NOUN eurjchem-119 536 4     SPACE eurjchem-119 536 5 was be AUX eurjchem-119 536 6     SPACE eurjchem-119 536 7 also also ADV eurjchem-119 536 8     SPACE eurjchem-119 536 9 able able ADJ eurjchem-119 536 10     SPACE eurjchem-119 536 11 to to PART eurjchem-119 536 12     SPACE eurjchem-119 536 13 explain explain VERB eurjchem-119 536 14     SPACE eurjchem-119 536 15 the the DET eurjchem-119 536 16     SPACE eurjchem-119 536 17 experimentally experimentally ADV eurjchem-119 536 18     SPACE eurjchem-119 536 19 observed observe VERB eurjchem-119 536 20     SPACE eurjchem-119 536 21 slow slow ADJ eurjchem-119 536 22     SPACE eurjchem-119 536 23 photochemical photochemical ADJ eurjchem-119 536 24     SPACE eurjchem-119 536 25 cycloreversion cycloreversion NOUN eurjchem-119 536 26     SPACE eurjchem-119 536 27 rates rate NOUN eurjchem-119 536 28     SPACE eurjchem-119 536 29 in in ADP eurjchem-119 536 30     SPACE eurjchem-119 536 31 model model NOUN eurjchem-119 536 32     SPACE eurjchem-119 536 33 dithioarylethenes dithioarylethene NOUN eurjchem-119 536 34 . . PUNCT eurjchem-119 536 35     SPACE eurjchem-119 537 1 the the DET eurjchem-119 537 2     SPACE eurjchem-119 537 3 atda‐udft//sts‐dft atda‐udft//sts‐dft PROPN eurjchem-119 537 4     SPACE eurjchem-119 537 5 approach approach NOUN eurjchem-119 537 6     SPACE eurjchem-119 537 7 was be AUX eurjchem-119 537 8     SPACE eurjchem-119 537 9 also also ADV eurjchem-119 537 10     SPACE eurjchem-119 537 11 used use VERB eurjchem-119 537 12     SPACE eurjchem-119 537 13 to to PART eurjchem-119 537 14     SPACE eurjchem-119 537 15 explain explain VERB eurjchem-119 537 16     SPACE eurjchem-119 537 17 the the DET eurjchem-119 537 18     SPACE eurjchem-119 537 19 loss loss NOUN eurjchem-119 537 20     SPACE eurjchem-119 537 21 of of ADP eurjchem-119 537 22     SPACE eurjchem-119 537 23 photochromic photochromic ADJ eurjchem-119 537 24     SPACE eurjchem-119 537 25 reactivity reactivity NOUN eurjchem-119 537 26     SPACE eurjchem-119 537 27 in in ADP eurjchem-119 537 28     SPACE eurjchem-119 537 29 the the DET eurjchem-119 537 30     SPACE eurjchem-119 537 31 prototype prototype NOUN eurjchem-119 537 32     SPACE eurjchem-119 537 33 two‐photon two‐photon NOUN eurjchem-119 537 34     SPACE eurjchem-119 537 35 absorbing absorbing NOUN eurjchem-119 537 36     SPACE eurjchem-119 537 37 photoswitch photoswitch NOUN eurjchem-119 537 38 . . PUNCT eurjchem-119 537 39     SPACE eurjchem-119 538 1 the the DET eurjchem-119 538 2     SPACE eurjchem-119 538 3 nature nature NOUN eurjchem-119 538 4     SPACE eurjchem-119 538 5 of of ADP eurjchem-119 538 6     SPACE eurjchem-119 538 7 the the DET eurjchem-119 538 8     SPACE eurjchem-119 538 9 loss loss NOUN eurjchem-119 538 10     SPACE eurjchem-119 538 11 was be AUX eurjchem-119 538 12     SPACE eurjchem-119 538 13 traced trace VERB eurjchem-119 538 14     SPACE eurjchem-119 538 15 to to ADP eurjchem-119 538 16     SPACE eurjchem-119 538 17 the the DET eurjchem-119 538 18     SPACE eurjchem-119 538 19 presence presence NOUN eurjchem-119 538 20     SPACE eurjchem-119 538 21 of of ADP eurjchem-119 538 22     SPACE eurjchem-119 538 23 a a DET eurjchem-119 538 24     SPACE eurjchem-119 538 25 barrier barrier NOUN eurjchem-119 538 26     SPACE eurjchem-119 538 27 on on ADP eurjchem-119 538 28     SPACE eurjchem-119 538 29 the the DET eurjchem-119 538 30     SPACE eurjchem-119 538 31 potential potential ADJ eurjchem-119 538 32     SPACE eurjchem-119 538 33 energy energy NOUN eurjchem-119 538 34     SPACE eurjchem-119 538 35 surface surface NOUN eurjchem-119 538 36     SPACE eurjchem-119 538 37 of of ADP eurjchem-119 538 38     SPACE eurjchem-119 538 39 the the DET eurjchem-119 538 40     SPACE eurjchem-119 538 41 lowest low ADJ eurjchem-119 538 42     SPACE eurjchem-119 538 43 excited excited ADJ eurjchem-119 538 44     SPACE eurjchem-119 538 45 state state NOUN eurjchem-119 538 46 . . PUNCT eurjchem-119 538 47     SPACE eurjchem-119 539 1 the the DET eurjchem-119 539 2     SPACE eurjchem-119 539 3 kohn‐sham kohn‐sham PROPN eurjchem-119 539 4     SPACE eurjchem-119 539 5 orbital orbital ADJ eurjchem-119 539 6     SPACE eurjchem-119 539 7 analysis analysis NOUN eurjchem-119 539 8     SPACE eurjchem-119 539 9 revealed reveal VERB eurjchem-119 539 10     SPACE eurjchem-119 539 11 this this DET eurjchem-119 539 12     SPACE eurjchem-119 539 13 barrier barrier NOUN eurjchem-119 539 14     SPACE eurjchem-119 539 15 to to PART eurjchem-119 539 16     SPACE eurjchem-119 539 17 be be AUX eurjchem-119 539 18     SPACE eurjchem-119 539 19 the the DET eurjchem-119 539 20     SPACE eurjchem-119 539 21 result result NOUN eurjchem-119 539 22     SPACE eurjchem-119 539 23 of of ADP eurjchem-119 539 24     SPACE eurjchem-119 539 25 the the DET eurjchem-119 539 26     SPACE eurjchem-119 539 27 lone lone ADJ eurjchem-119 539 28     SPACE eurjchem-119 539 29 pair pair NOUN eurjchem-119 539 30     SPACE eurjchem-119 539 31 orbital orbital NOUN eurjchem-119 539 32     SPACE eurjchem-119 539 33 of of ADP eurjchem-119 539 34     SPACE eurjchem-119 539 35 the the DET eurjchem-119 539 36     SPACE eurjchem-119 539 37 donor donor NOUN eurjchem-119 539 38     SPACE eurjchem-119 539 39 chromophore chromophore NOUN eurjchem-119 539 40     SPACE eurjchem-119 539 41 group group NOUN eurjchem-119 539 42     SPACE eurjchem-119 539 43 appearing appear VERB eurjchem-119 539 44     SPACE eurjchem-119 539 45 inside inside ADP eurjchem-119 539 46     SPACE eurjchem-119 539 47 the the DET eurjchem-119 539 48     SPACE eurjchem-119 539 49 homo‐lumo homo‐lumo NOUN eurjchem-119 539 50     SPACE eurjchem-119 539 51 gap gap NOUN eurjchem-119 539 52     SPACE eurjchem-119 539 53 of of ADP eurjchem-119 539 54     SPACE eurjchem-119 539 55 the the DET eurjchem-119 539 56     SPACE eurjchem-119 539 57 essential essential ADJ eurjchem-119 539 58     SPACE eurjchem-119 539 59 orbitals orbital NOUN eurjchem-119 539 60     SPACE eurjchem-119 539 61 in in ADP eurjchem-119 539 62     SPACE eurjchem-119 539 63 the the DET eurjchem-119 539 64     SPACE eurjchem-119 539 65 photoswitching photoswitche VERB eurjchem-119 539 66     SPACE eurjchem-119 539 67 molecular molecular ADJ eurjchem-119 539 68     SPACE eurjchem-119 539 69 core core NOUN eurjchem-119 539 70 , , PUNCT eurjchem-119 539 71     SPACE eurjchem-119 539 72 so so ADV eurjchem-119 539 73     SPACE eurjchem-119 539 74 that that SCONJ eurjchem-119 539 75     SPACE eurjchem-119 539 76 the the DET eurjchem-119 539 77     SPACE eurjchem-119 539 78 lowest low ADJ eurjchem-119 539 79     SPACE eurjchem-119 539 80 excited excited ADJ eurjchem-119 539 81     SPACE eurjchem-119 539 82 state state NOUN eurjchem-119 539 83     SPACE eurjchem-119 539 84 changed change VERB eurjchem-119 539 85     SPACE eurjchem-119 539 86 from from ADP eurjchem-119 539 87     SPACE eurjchem-119 539 88 the the DET eurjchem-119 539 89     SPACE eurjchem-119 539 90 photoreactive photoreactive ADJ eurjchem-119 539 91     SPACE eurjchem-119 539 92 type type NOUN eurjchem-119 539 93     SPACE eurjchem-119 539 94 to to ADP eurjchem-119 539 95     SPACE eurjchem-119 539 96 the the DET eurjchem-119 539 97     SPACE eurjchem-119 539 98 charge charge NOUN eurjchem-119 539 99     SPACE eurjchem-119 539 100 transfer transfer NOUN eurjchem-119 539 101     SPACE eurjchem-119 539 102 type type NOUN eurjchem-119 539 103 . . PUNCT eurjchem-119 539 104     SPACE eurjchem-119 539 105 in in ADP eurjchem-119 539 106     SPACE eurjchem-119 539 107 order order NOUN eurjchem-119 539 108     SPACE eurjchem-119 539 109 to to PART eurjchem-119 539 110     SPACE eurjchem-119 539 111 restore restore VERB eurjchem-119 539 112     SPACE eurjchem-119 539 113 the the DET eurjchem-119 539 114     SPACE eurjchem-119 539 115 photoreactivity photoreactivity NOUN eurjchem-119 539 116     SPACE eurjchem-119 539 117 the the DET eurjchem-119 539 118     SPACE eurjchem-119 539 119 stabilization stabilization NOUN eurjchem-119 539 120     SPACE eurjchem-119 539 121 of of ADP eurjchem-119 539 122     SPACE eurjchem-119 539 123 the the DET eurjchem-119 539 124     SPACE eurjchem-119 539 125 lone lone ADJ eurjchem-119 539 126     SPACE eurjchem-119 539 127 pair pair NOUN eurjchem-119 539 128     SPACE eurjchem-119 539 129 orbital orbital NOUN eurjchem-119 539 130     SPACE eurjchem-119 539 131 to to ADP eurjchem-119 539 132     SPACE eurjchem-119 539 133 the the DET eurjchem-119 539 134     SPACE eurjchem-119 539 135 energy energy NOUN eurjchem-119 539 136     SPACE eurjchem-119 539 137 below below ADP eurjchem-119 539 138     SPACE eurjchem-119 539 139 the the DET eurjchem-119 539 140     SPACE eurjchem-119 539 141 homo‐lumo homo‐lumo NOUN eurjchem-119 539 142     SPACE eurjchem-119 539 143 gap gap NOUN eurjchem-119 539 144     SPACE eurjchem-119 539 145 was be AUX eurjchem-119 539 146     SPACE eurjchem-119 539 147 suggested suggest VERB eurjchem-119 539 148     SPACE eurjchem-119 539 149 by by ADP eurjchem-119 539 150     SPACE eurjchem-119 539 151 means mean NOUN eurjchem-119 539 152     SPACE eurjchem-119 539 153 of of ADP eurjchem-119 539 154     SPACE eurjchem-119 539 155 perfluorination perfluorination NOUN eurjchem-119 539 156     SPACE eurjchem-119 539 157 of of ADP eurjchem-119 539 158     SPACE eurjchem-119 539 159 the the DET eurjchem-119 539 160     SPACE eurjchem-119 539 161 two‐photon two‐photon NOUN eurjchem-119 539 162     SPACE eurjchem-119 539 163 absorbing absorbing ADJ eurjchem-119 539 164     SPACE eurjchem-119 539 165 chromophore chromophore NOUN eurjchem-119 539 166     SPACE eurjchem-119 539 167 pendant pendant ADJ eurjchem-119 539 168     SPACE eurjchem-119 539 169 group group NOUN eurjchem-119 539 170 . . PUNCT eurjchem-119 539 171     SPACE eurjchem-119 539 172 this this DET eurjchem-119 539 173     SPACE eurjchem-119 539 174 substitution substitution NOUN eurjchem-119 539 175     SPACE eurjchem-119 539 176 was be AUX eurjchem-119 539 177     SPACE eurjchem-119 539 178 found find VERB eurjchem-119 539 179     SPACE eurjchem-119 539 180 to to PART eurjchem-119 539 181     SPACE eurjchem-119 539 182 restore restore VERB eurjchem-119 539 183     SPACE eurjchem-119 539 184 the the DET eurjchem-119 539 185     SPACE eurjchem-119 539 186 order order NOUN eurjchem-119 539 187     SPACE eurjchem-119 539 188 of of ADP eurjchem-119 539 189     SPACE eurjchem-119 539 190 the the DET eurjchem-119 539 191     SPACE eurjchem-119 539 192 essential essential ADJ eurjchem-119 539 193     SPACE eurjchem-119 539 194 orbitals orbital NOUN eurjchem-119 539 195     SPACE eurjchem-119 539 196 and and CCONJ eurjchem-119 539 197     SPACE eurjchem-119 539 198 eliminate eliminate VERB eurjchem-119 539 199     SPACE eurjchem-119 539 200 the the DET eurjchem-119 539 201     SPACE eurjchem-119 539 202 energy energy NOUN eurjchem-119 539 203     SPACE eurjchem-119 539 204 barrier barrier NOUN eurjchem-119 539 205     SPACE eurjchem-119 539 206 on on ADP eurjchem-119 539 207     SPACE eurjchem-119 539 208 the the DET eurjchem-119 539 209     SPACE eurjchem-119 539 210 excited excited ADJ eurjchem-119 539 211     SPACE eurjchem-119 539 212 state state NOUN eurjchem-119 539 213     SPACE eurjchem-119 539 214 potential potential ADJ eurjchem-119 539 215     SPACE eurjchem-119 539 216 surface surface NOUN eurjchem-119 539 217 . . PUNCT eurjchem-119 539 218     SPACE eurjchem-119 540 1 based base VERB eurjchem-119 540 2     SPACE eurjchem-119 540 3 on on ADP eurjchem-119 540 4     SPACE eurjchem-119 540 5 these these DET eurjchem-119 540 6     SPACE eurjchem-119 540 7 findings finding NOUN eurjchem-119 540 8 , , PUNCT eurjchem-119 540 9     SPACE eurjchem-119 540 10 the the DET eurjchem-119 540 11     SPACE eurjchem-119 540 12 design design NOUN eurjchem-119 540 13     SPACE eurjchem-119 540 14 principle principle NOUN eurjchem-119 540 15     SPACE eurjchem-119 540 16 for for ADP eurjchem-119 540 17     SPACE eurjchem-119 540 18 the the DET eurjchem-119 540 19     SPACE eurjchem-119 540 20 new new ADJ eurjchem-119 540 21     SPACE eurjchem-119 540 22 photochromic photochromic ADJ eurjchem-119 540 23     SPACE eurjchem-119 540 24 molecules molecule NOUN eurjchem-119 540 25     SPACE eurjchem-119 540 26 was be AUX eurjchem-119 540 27     SPACE eurjchem-119 540 28 formulated formulate VERB eurjchem-119 540 29 : : PUNCT eurjchem-119 540 30     SPACE eurjchem-119 540 31 substituents substituent NOUN eurjchem-119 540 32     SPACE eurjchem-119 540 33 should should AUX eurjchem-119 540 34     SPACE eurjchem-119 540 35 not not PART eurjchem-119 540 36     SPACE eurjchem-119 540 37 introduce introduce VERB eurjchem-119 540 38     SPACE eurjchem-119 540 39 any any DET eurjchem-119 540 40     SPACE eurjchem-119 540 41 electron electron NOUN eurjchem-119 540 42     SPACE eurjchem-119 540 43 energy energy NOUN eurjchem-119 540 44     SPACE eurjchem-119 540 45 levels level NOUN eurjchem-119 540 46     SPACE eurjchem-119 540 47 within within ADP eurjchem-119 540 48     SPACE eurjchem-119 540 49 the the DET eurjchem-119 540 50     SPACE eurjchem-119 540 51 homo‐lumo homo‐lumo NOUN eurjchem-119 540 52     SPACE eurjchem-119 540 53 gap gap NOUN eurjchem-119 540 54     SPACE eurjchem-119 540 55 between between ADP eurjchem-119 540 56     SPACE eurjchem-119 540 57 essential essential ADJ eurjchem-119 540 58     SPACE eurjchem-119 540 59 orbitals orbital NOUN eurjchem-119 540 60     SPACE eurjchem-119 540 61 of of ADP eurjchem-119 540 62     SPACE eurjchem-119 540 63 the the DET eurjchem-119 540 64     SPACE eurjchem-119 540 65 photoreactive photoreactive ADJ eurjchem-119 540 66     SPACE eurjchem-119 540 67 fragment fragment NOUN eurjchem-119 540 68 . . PUNCT eurjchem-119 540 69     SPACE eurjchem-119 541 1 this this DET eurjchem-119 541 2     SPACE eurjchem-119 541 3 principle principle NOUN eurjchem-119 541 4     SPACE eurjchem-119 541 5 will will AUX eurjchem-119 541 6     SPACE eurjchem-119 541 7 assist assist VERB eurjchem-119 541 8     SPACE eurjchem-119 541 9 in in ADP eurjchem-119 541 10     SPACE eurjchem-119 541 11 future future ADJ eurjchem-119 541 12     SPACE eurjchem-119 541 13 development development NOUN eurjchem-119 541 14     SPACE eurjchem-119 541 15 of of ADP eurjchem-119 541 16     SPACE eurjchem-119 541 17 the the DET eurjchem-119 541 18     SPACE eurjchem-119 541 19 materials material NOUN eurjchem-119 541 20     SPACE eurjchem-119 541 21 for for ADP eurjchem-119 541 22     SPACE eurjchem-119 541 23 three‐dimensional three‐dimensional ADJ eurjchem-119 541 24     SPACE eurjchem-119 541 25 optical optical ADJ eurjchem-119 541 26     SPACE eurjchem-119 541 27 data datum NOUN eurjchem-119 541 28     SPACE eurjchem-119 541 29 storage storage NOUN eurjchem-119 541 30     SPACE eurjchem-119 541 31 devices device NOUN eurjchem-119 541 32     SPACE eurjchem-119 541 33 with with ADP eurjchem-119 541 34     SPACE eurjchem-119 541 35 unprecedented unprecedented ADJ eurjchem-119 541 36     SPACE eurjchem-119 541 37 storage storage NOUN eurjchem-119 541 38     SPACE eurjchem-119 541 39 capacity capacity NOUN eurjchem-119 541 40     SPACE eurjchem-119 541 41 for for ADP eurjchem-119 541 42     SPACE eurjchem-119 541 43 advanced advanced ADJ eurjchem-119 541 44     SPACE eurjchem-119 541 45 applications application NOUN eurjchem-119 541 46     SPACE eurjchem-119 541 47 in in ADP eurjchem-119 541 48     SPACE eurjchem-119 541 49 information information NOUN eurjchem-119 541 50     SPACE eurjchem-119 541 51 technology technology NOUN eurjchem-119 541 52 . . PUNCT eurjchem-119 541 53     SPACE eurjchem-119 542 1 the the DET eurjchem-119 542 2     SPACE eurjchem-119 542 3 atda‐dft atda‐dft ADJ eurjchem-119 542 4     SPACE eurjchem-119 542 5 approach approach NOUN eurjchem-119 542 6     SPACE eurjchem-119 542 7 was be AUX eurjchem-119 542 8     SPACE eurjchem-119 542 9 also also ADV eurjchem-119 542 10     SPACE eurjchem-119 542 11 found find VERB eurjchem-119 542 12     SPACE eurjchem-119 542 13 to to PART eurjchem-119 542 14     SPACE eurjchem-119 542 15 predict predict VERB eurjchem-119 542 16     SPACE eurjchem-119 542 17 state‐ state‐ VERB eurjchem-119 542 18 to‐state to‐state NOUN eurjchem-119 542 19     SPACE eurjchem-119 542 20 transition transition NOUN eurjchem-119 542 21     SPACE eurjchem-119 542 22 dipoles dipole NOUN eurjchem-119 542 23     SPACE eurjchem-119 542 24 and and CCONJ eurjchem-119 542 25     SPACE eurjchem-119 542 26 permanent permanent ADJ eurjchem-119 542 27     SPACE eurjchem-119 542 28 excited excited ADJ eurjchem-119 542 29     SPACE eurjchem-119 542 30 state state NOUN eurjchem-119 542 31     SPACE eurjchem-119 542 32 dipoles dipole NOUN eurjchem-119 542 33     SPACE eurjchem-119 542 34 accurately accurately ADV eurjchem-119 542 35 , , PUNCT eurjchem-119 542 36     SPACE eurjchem-119 542 37 as as SCONJ eurjchem-119 542 38     SPACE eurjchem-119 542 39 compared compare VERB eurjchem-119 542 40     SPACE eurjchem-119 542 41 to to ADP eurjchem-119 542 42     SPACE eurjchem-119 542 43 the the DET eurjchem-119 542 44     SPACE eurjchem-119 542 45 correlated correlate VERB eurjchem-119 542 46     SPACE eurjchem-119 542 47 wavefunction wavefunction NOUN eurjchem-119 542 48     SPACE eurjchem-119 542 49 results result NOUN eurjchem-119 542 50 . . PUNCT eurjchem-119 542 51     SPACE eurjchem-119 543 1 the the DET eurjchem-119 543 2     SPACE eurjchem-119 543 3 two‐photon two‐photon NOUN eurjchem-119 543 4     SPACE eurjchem-119 543 5 absorption absorption NOUN eurjchem-119 543 6     SPACE eurjchem-119 543 7 cross cross NOUN eurjchem-119 543 8     SPACE eurjchem-119 543 9 sections section NOUN eurjchem-119 543 10     SPACE eurjchem-119 543 11 predictions prediction NOUN eurjchem-119 543 12     SPACE eurjchem-119 543 13 were be AUX eurjchem-119 543 14     SPACE eurjchem-119 543 15 also also ADV eurjchem-119 543 16     SPACE eurjchem-119 543 17 accurate accurate ADJ eurjchem-119 543 18 , , PUNCT eurjchem-119 543 19     SPACE eurjchem-119 543 20 as as ADP eurjchem-119 543 21     SPACE eurjchem-119 543 22 compared compare VERB eurjchem-119 543 23     SPACE eurjchem-119 543 24 to to ADP eurjchem-119 543 25     SPACE eurjchem-119 543 26 the the DET eurjchem-119 543 27     SPACE eurjchem-119 543 28 experimental experimental ADJ eurjchem-119 543 29     SPACE eurjchem-119 543 30 data datum NOUN eurjchem-119 543 31     SPACE eurjchem-119 543 32 for for ADP eurjchem-119 543 33     SPACE eurjchem-119 543 34 a a DET eurjchem-119 543 35     SPACE eurjchem-119 543 36 benchmark benchmark NOUN eurjchem-119 543 37     SPACE eurjchem-119 543 38 set set NOUN eurjchem-119 543 39 . . PUNCT eurjchem-119 543 40     SPACE eurjchem-119 544 1 thus thus ADV eurjchem-119 544 2 , , PUNCT eurjchem-119 544 3     SPACE eurjchem-119 544 4 atda‐dft atda‐dft NOUN eurjchem-119 544 5     SPACE eurjchem-119 544 6 provides provide VERB eurjchem-119 544 7     SPACE eurjchem-119 544 8 a a DET eurjchem-119 544 9     SPACE eurjchem-119 544 10 tool tool NOUN eurjchem-119 544 11     SPACE eurjchem-119 544 12 that that PRON eurjchem-119 544 13     SPACE eurjchem-119 544 14 may may AUX eurjchem-119 544 15     SPACE eurjchem-119 544 16 be be AUX eurjchem-119 544 17     SPACE eurjchem-119 544 18 used use VERB eurjchem-119 544 19     SPACE eurjchem-119 544 20 in in ADP eurjchem-119 544 21     SPACE eurjchem-119 544 22 design design NOUN eurjchem-119 544 23     SPACE eurjchem-119 544 24 of of ADP eurjchem-119 544 25     SPACE eurjchem-119 544 26 more more ADJ eurjchem-119 544 27     SPACE eurjchem-119 544 28 efficient efficient ADJ eurjchem-119 544 29     SPACE eurjchem-119 544 30 two‐photon two‐photon NOUN eurjchem-119 544 31     SPACE eurjchem-119 544 32 absorbing absorbing ADJ eurjchem-119 544 33     SPACE eurjchem-119 544 34 chromophores chromophore NOUN eurjchem-119 544 35 . . PUNCT eurjchem-119 544 36     SPACE eurjchem-119 544 37 the the DET eurjchem-119 544 38     SPACE eurjchem-119 544 39 methods method NOUN eurjchem-119 544 40     SPACE eurjchem-119 544 41 reviewed review VERB eurjchem-119 544 42     SPACE eurjchem-119 544 43 here here ADV eurjchem-119 544 44     SPACE eurjchem-119 544 45 are be AUX eurjchem-119 544 46     SPACE eurjchem-119 544 47 capable capable ADJ eurjchem-119 544 48     SPACE eurjchem-119 544 49 to to PART eurjchem-119 544 50     SPACE eurjchem-119 544 51 accurately accurately ADV eurjchem-119 544 52     SPACE eurjchem-119 544 53 describe describe VERB eurjchem-119 544 54     SPACE eurjchem-119 544 55 both both DET eurjchem-119 544 56     SPACE eurjchem-119 544 57 nonlinear nonlinear ADJ eurjchem-119 544 58     SPACE eurjchem-119 544 59 optical optical ADJ eurjchem-119 544 60     SPACE eurjchem-119 544 61 and and CCONJ eurjchem-119 544 62     SPACE eurjchem-119 544 63 photochemical photochemical ADJ eurjchem-119 544 64     SPACE eurjchem-119 544 65 properties property NOUN eurjchem-119 544 66     SPACE eurjchem-119 544 67 of of ADP eurjchem-119 544 68     SPACE eurjchem-119 544 69 the the DET eurjchem-119 544 70     SPACE eurjchem-119 544 71 material material NOUN eurjchem-119 544 72 ; ; PUNCT eurjchem-119 544 73     SPACE eurjchem-119 544 74 they they PRON eurjchem-119 544 75     SPACE eurjchem-119 544 76 call call VERB eurjchem-119 544 77     SPACE eurjchem-119 544 78 for for ADP eurjchem-119 544 79     SPACE eurjchem-119 544 80 broader broad ADJ eurjchem-119 544 81     SPACE eurjchem-119 544 82 application application NOUN eurjchem-119 544 83     SPACE eurjchem-119 544 84 and and CCONJ eurjchem-119 544 85     SPACE eurjchem-119 544 86 further further ADJ eurjchem-119 544 87     SPACE eurjchem-119 544 88 development development NOUN eurjchem-119 544 89 . . PUNCT eurjchem-119 544 90         SPACE eurjchem-119 545 1 acknowledgements acknowledgement NOUN eurjchem-119 545 2         SPACE eurjchem-119 545 3 this this DET eurjchem-119 545 4     SPACE eurjchem-119 545 5 work work NOUN eurjchem-119 545 6     SPACE eurjchem-119 545 7 is be AUX eurjchem-119 545 8     SPACE eurjchem-119 545 9 supported support VERB eurjchem-119 545 10     SPACE eurjchem-119 545 11 in in ADP eurjchem-119 545 12     SPACE eurjchem-119 545 13 part part NOUN eurjchem-119 545 14     SPACE eurjchem-119 545 15 by by ADP eurjchem-119 545 16     SPACE eurjchem-119 545 17 the the DET eurjchem-119 545 18     SPACE eurjchem-119 545 19 national national ADJ eurjchem-119 545 20     SPACE eurjchem-119 545 21 science science NOUN eurjchem-119 545 22     SPACE eurjchem-119 545 23 foundation foundation NOUN eurjchem-119 545 24     SPACE eurjchem-119 545 25 ( ( PUNCT eurjchem-119 545 26 ccf ccf PROPN eurjchem-119 545 27     SPACE eurjchem-119 545 28 0740344 0740344 NUM eurjchem-119 545 29 ) ) PUNCT eurjchem-119 545 30 . . PUNCT eurjchem-119 545 31     SPACE eurjchem-119 546 1 research research NOUN eurjchem-119 546 2     SPACE eurjchem-119 546 3 was be AUX eurjchem-119 546 4     SPACE eurjchem-119 546 5 performed perform VERB eurjchem-119 546 6     SPACE eurjchem-119 546 7 in in ADP eurjchem-119 546 8     SPACE eurjchem-119 546 9 part part NOUN eurjchem-119 546 10     SPACE eurjchem-119 546 11 using use VERB eurjchem-119 546 12     SPACE eurjchem-119 546 13 ( ( PUNCT eurjchem-119 546 14 1 1 NUM eurjchem-119 546 15 ) ) PUNCT eurjchem-119 546 16     SPACE eurjchem-119 546 17 stokes stokes PROPN eurjchem-119 546 18     SPACE eurjchem-119 546 19 hpcc hpcc PROPN eurjchem-119 546 20     SPACE eurjchem-119 546 21 facility facility NOUN eurjchem-119 546 22     SPACE eurjchem-119 546 23 at at ADP eurjchem-119 546 24     SPACE eurjchem-119 546 25 ucf ucf PROPN eurjchem-119 546 26     SPACE eurjchem-119 546 27 institute institute NOUN eurjchem-119 546 28     SPACE eurjchem-119 546 29 for for ADP eurjchem-119 546 30     SPACE eurjchem-119 546 31 simulation simulation NOUN eurjchem-119 546 32     SPACE eurjchem-119 546 33 and and CCONJ eurjchem-119 546 34     SPACE eurjchem-119 546 35 training training NOUN eurjchem-119 546 36     SPACE eurjchem-119 546 37 ( ( PUNCT eurjchem-119 546 38 ist ist NOUN eurjchem-119 546 39 ) ) PUNCT eurjchem-119 546 40 , , PUNCT eurjchem-119 546 41     SPACE eurjchem-119 546 42 ( ( PUNCT eurjchem-119 546 43 2 2 NUM eurjchem-119 546 44 ) ) PUNCT eurjchem-119 546 45     SPACE eurjchem-119 546 46 bethe bethe PROPN eurjchem-119 546 47     SPACE eurjchem-119 546 48 smp smp PROPN eurjchem-119 546 49     SPACE eurjchem-119 546 50 server server NOUN eurjchem-119 546 51     SPACE eurjchem-119 546 52 at at ADP eurjchem-119 546 53     SPACE eurjchem-119 546 54 ucf ucf PROPN eurjchem-119 546 55     SPACE eurjchem-119 546 56 nanoscience nanoscience PROPN eurjchem-119 546 57     SPACE eurjchem-119 546 58 technology technology NOUN eurjchem-119 546 59     SPACE eurjchem-119 546 60 center center NOUN eurjchem-119 546 61     SPACE eurjchem-119 546 62 ( ( PUNCT eurjchem-119 546 63 nstc nstc NOUN eurjchem-119 546 64 ) ) PUNCT eurjchem-119 546 65 , , PUNCT eurjchem-119 546 66     SPACE eurjchem-119 546 67 and and CCONJ eurjchem-119 546 68     SPACE eurjchem-119 546 69 ( ( PUNCT eurjchem-119 546 70 3 3 NUM eurjchem-119 546 71 ) ) PUNCT eurjchem-119 546 72     SPACE eurjchem-119 546 73 the the DET eurjchem-119 546 74     SPACE eurjchem-119 546 75 national national ADJ eurjchem-119 546 76     SPACE eurjchem-119 546 77 energy energy NOUN eurjchem-119 546 78     SPACE eurjchem-119 546 79 research research NOUN eurjchem-119 546 80     SPACE eurjchem-119 546 81 scientific scientific ADJ eurjchem-119 546 82     SPACE eurjchem-119 546 83 computing compute VERB eurjchem-119 546 84     SPACE eurjchem-119 546 85 center center NOUN eurjchem-119 546 86     SPACE eurjchem-119 546 87 ( ( PUNCT eurjchem-119 546 88 nersc nersc PROPN eurjchem-119 546 89 ) ) PUNCT eurjchem-119 546 90     SPACE eurjchem-119 546 91 a a DET eurjchem-119 546 92     SPACE eurjchem-119 546 93 doe doe NOUN eurjchem-119 546 94     SPACE eurjchem-119 546 95 office office NOUN eurjchem-119 546 96     SPACE eurjchem-119 546 97 of of ADP eurjchem-119 546 98     SPACE eurjchem-119 546 99 science science NOUN eurjchem-119 546 100     SPACE eurjchem-119 546 101 user user NOUN eurjchem-119 546 102     SPACE eurjchem-119 546 103 facility facility NOUN eurjchem-119 546 104     SPACE eurjchem-119 546 105 at at ADP eurjchem-119 546 106     SPACE eurjchem-119 546 107 lawrence lawrence PROPN eurjchem-119 546 108     SPACE eurjchem-119 546 109 berkely berkely PROPN eurjchem-119 546 110     SPACE eurjchem-119 546 111 national national ADJ eurjchem-119 546 112     SPACE eurjchem-119 546 113 laboratory laboratory NOUN eurjchem-119 546 114 . . PUNCT eurjchem-119 546 115     SPACE eurjchem-119 547 1 aem aem PROPN eurjchem-119 547 2     SPACE eurjchem-119 547 3 acknowledges acknowledge VERB eurjchem-119 547 4     SPACE eurjchem-119 547 5 acs acs PROPN eurjchem-119 547 6     SPACE eurjchem-119 547 7 comp comp PROPN eurjchem-119 547 8     SPACE eurjchem-119 547 9 hewlett‐packard hewlett‐packard NOUN eurjchem-119 547 10     SPACE eurjchem-119 547 11 outstanding outstanding ADJ eurjchem-119 547 12     SPACE eurjchem-119 547 13 junior junior ADJ eurjchem-119 547 14     SPACE eurjchem-119 547 15 faculty faculty NOUN eurjchem-119 547 16     SPACE eurjchem-119 547 17 award award NOUN eurjchem-119 547 18     SPACE eurjchem-119 547 19 presented present VERB eurjchem-119 547 20     SPACE eurjchem-119 547 21 for for ADP eurjchem-119 547 22     SPACE eurjchem-119 547 23 this this DET eurjchem-119 547 24     SPACE eurjchem-119 547 25 work work NOUN eurjchem-119 547 26     SPACE eurjchem-119 547 27 at at ADP eurjchem-119 547 28     SPACE eurjchem-119 547 29 the the DET eurjchem-119 547 30     SPACE eurjchem-119 547 31 fall fall NOUN eurjchem-119 547 32     SPACE eurjchem-119 547 33 2008 2008 NUM eurjchem-119 547 34     SPACE eurjchem-119 547 35 annual annual ADJ eurjchem-119 547 36     SPACE eurjchem-119 547 37 meeting meeting NOUN eurjchem-119 547 38     SPACE eurjchem-119 547 39 of of ADP eurjchem-119 547 40     SPACE eurjchem-119 547 41 the the DET eurjchem-119 547 42     SPACE eurjchem-119 547 43 american american ADJ eurjchem-119 547 44     SPACE eurjchem-119 547 45 chemical chemical PROPN eurjchem-119 547 46     SPACE eurjchem-119 547 47 society society NOUN eurjchem-119 547 48 . . PUNCT eurjchem-119 547 49           SPACE eurjchem-119 548 1 references reference NOUN eurjchem-119 548 2     SPACE eurjchem-119 548 3 [ [ X eurjchem-119 548 4 1 1 NUM eurjchem-119 548 5 ] ] PUNCT eurjchem-119 548 6 . . PUNCT eurjchem-119 549 1 kaneko kaneko PROPN eurjchem-119 549 2 , , PUNCT eurjchem-119 549 3     SPACE eurjchem-119 549 4 m. m. NOUN eurjchem-119 549 5     SPACE eurjchem-119 549 6 mrs mrs PROPN eurjchem-119 549 7     SPACE eurjchem-119 549 8 bull bull NOUN eurjchem-119 549 9 . . PUNCT eurjchem-119 549 10     SPACE eurjchem-119 549 11 2006 2006 NUM eurjchem-119 549 12 , , PUNCT eurjchem-119 549 13     SPACE eurjchem-119 549 14 31 31 NUM eurjchem-119 549 15 , , PUNCT eurjchem-119 549 16     SPACE eurjchem-119 549 17 314‐317 314‐317 NUM eurjchem-119 549 18 . . PUNCT eurjchem-119 549 19     SPACE eurjchem-119 550 1 [ [ X eurjchem-119 550 2 2 2 NUM eurjchem-119 550 3 ] ] PUNCT eurjchem-119 550 4 . . PUNCT eurjchem-119 551 1 wang wang PROPN eurjchem-119 551 2 , , PUNCT eurjchem-119 551 3     SPACE eurjchem-119 551 4 j. j. PROPN eurjchem-119 551 5     SPACE eurjchem-119 551 6 g. g. PROPN eurjchem-119 551 7 ; ; PUNCT eurjchem-119 551 8     SPACE eurjchem-119 551 9 sun sun NOUN eurjchem-119 551 10 , , PUNCT eurjchem-119 551 11     SPACE eurjchem-119 551 12 c. c. PROPN eurjchem-119 551 13     SPACE eurjchem-119 551 14 j. j. PROPN eurjchem-119 551 15 ; ; PUNCT eurjchem-119 551 16     SPACE eurjchem-119 551 17 hashimoto hashimoto NOUN eurjchem-119 551 18 , , PUNCT eurjchem-119 551 19     SPACE eurjchem-119 551 20 y. y. NOUN eurjchem-119 551 21 ; ; PUNCT eurjchem-119 551 22     SPACE eurjchem-119 551 23 kono kono NOUN eurjchem-119 551 24 , , PUNCT eurjchem-119 551 25     SPACE eurjchem-119 551 26 j. j. PROPN eurjchem-119 551 27 ; ; PUNCT eurjchem-119 551 28     SPACE eurjchem-119 551 29 khodaparast khodaparast NOUN eurjchem-119 551 30 , , PUNCT eurjchem-119 551 31     SPACE eurjchem-119 551 32 g. g. PROPN eurjchem-119 551 33     SPACE eurjchem-119 551 34 a. a. NOUN eurjchem-119 551 35 ; ; PUNCT eurjchem-119 551 36     SPACE eurjchem-119 551 37 cywinski cywinski PROPN eurjchem-119 551 38 , , PUNCT eurjchem-119 551 39     SPACE eurjchem-119 551 40 l. l. PROPN eurjchem-119 551 41 ; ; PUNCT eurjchem-119 551 42     SPACE eurjchem-119 551 43 sham sham PROPN eurjchem-119 551 44 , , PUNCT eurjchem-119 551 45     SPACE eurjchem-119 551 46 l. l. PROPN eurjchem-119 551 47     SPACE eurjchem-119 551 48 j. j. PROPN eurjchem-119 551 49 ; ; PUNCT eurjchem-119 551 50     SPACE eurjchem-119 551 51 sanders sander NOUN eurjchem-119 551 52 , , PUNCT eurjchem-119 551 53     SPACE eurjchem-119 551 54 g. g. PROPN eurjchem-119 551 55     SPACE eurjchem-119 551 56 d. d. PROPN eurjchem-119 551 57 ; ; PUNCT eurjchem-119 551 58     SPACE eurjchem-119 551 59 stanton stanton PROPN eurjchem-119 551 60 , , PUNCT eurjchem-119 551 61     SPACE eurjchem-119 551 62 c. c. PROPN eurjchem-119 551 63     SPACE eurjchem-119 551 64 j. j. PROPN eurjchem-119 551 65 ; ; PUNCT eurjchem-119 551 66     SPACE eurjchem-119 551 67 munekata munekata NOUN eurjchem-119 551 68 , , PUNCT eurjchem-119 551 69     SPACE eurjchem-119 551 70 h. h. PROPN eurjchem-119 551 71     SPACE eurjchem-119 551 72 j. j. PROPN eurjchem-119 551 73     SPACE eurjchem-119 551 74 phys phy NOUN eurjchem-119 551 75 . . PUNCT eurjchem-119 552 1 : : PUNCT eurjchem-119 552 2     SPACE eurjchem-119 552 3 condens condens AUX eurjchem-119 552 4 . . PUNCT eurjchem-119 552 5     SPACE eurjchem-119 552 6 matter matter NOUN eurjchem-119 552 7     SPACE eurjchem-119 552 8 2006 2006 NUM eurjchem-119 552 9 , , PUNCT eurjchem-119 552 10     SPACE eurjchem-119 552 11 18 18 NUM eurjchem-119 552 12 , , PUNCT eurjchem-119 552 13     SPACE eurjchem-119 552 14 r501‐r530 r501‐r530 PROPN eurjchem-119 552 15 . . PUNCT eurjchem-119 552 16     SPACE eurjchem-119 553 1 [ [ X eurjchem-119 553 2 3 3 NUM eurjchem-119 553 3 ] ] PUNCT eurjchem-119 553 4 . . PUNCT eurjchem-119 554 1 zhou zhou PROPN eurjchem-119 554 2 , , PUNCT eurjchem-119 554 3     SPACE eurjchem-119 554 4 g. g. PROPN eurjchem-119 554 5     SPACE eurjchem-119 554 6 f. f. PROPN eurjchem-119 554 7     SPACE eurjchem-119 554 8 mater mater NOUN eurjchem-119 554 9 . . PUNCT eurjchem-119 554 10     SPACE eurjchem-119 555 1 sci sci PROPN eurjchem-119 555 2 . . PUNCT eurjchem-119 555 3     SPACE eurjchem-119 555 4 eng eng PROPN eurjchem-119 555 5 . . PROPN eurjchem-119 555 6 , , PUNCT eurjchem-119 555 7     SPACE eurjchem-119 555 8 a a DET eurjchem-119 555 9     SPACE eurjchem-119 555 10 2001 2001 NUM eurjchem-119 555 11 , , PUNCT eurjchem-119 555 12     SPACE eurjchem-119 555 13 304 304 NUM eurjchem-119 555 14 , , PUNCT eurjchem-119 555 15     SPACE eurjchem-119 555 16 73‐80 73‐80 NUM eurjchem-119 555 17 . . PUNCT eurjchem-119 555 18     SPACE eurjchem-119 556 1 [ [ X eurjchem-119 556 2 4 4 NUM eurjchem-119 556 3 ] ] PUNCT eurjchem-119 556 4 . . PUNCT eurjchem-119 557 1 kawata kawata PROPN eurjchem-119 557 2 , , PUNCT eurjchem-119 557 3     SPACE eurjchem-119 557 4 s. s. PROPN eurjchem-119 557 5 ; ; PUNCT eurjchem-119 557 6     SPACE eurjchem-119 557 7 kawata kawata NOUN eurjchem-119 557 8 , , PUNCT eurjchem-119 557 9     SPACE eurjchem-119 557 10 y. y. NOUN eurjchem-119 557 11     SPACE eurjchem-119 557 12 chem chem NOUN eurjchem-119 557 13 . . PUNCT eurjchem-119 557 14     SPACE eurjchem-119 557 15 rev rev VERB eurjchem-119 557 16 . . PUNCT eurjchem-119 557 17     SPACE eurjchem-119 557 18 2000 2000 NUM eurjchem-119 557 19 , , PUNCT eurjchem-119 557 20     SPACE eurjchem-119 557 21 100 100 NUM eurjchem-119 557 22 , , PUNCT eurjchem-119 557 23     SPACE eurjchem-119 557 24 1777‐1788 1777‐1788 NUM eurjchem-119 557 25 . . PUNCT eurjchem-119 557 26     SPACE eurjchem-119 558 1 [ [ X eurjchem-119 558 2 5 5 NUM eurjchem-119 558 3 ] ] PUNCT eurjchem-119 558 4 . . PUNCT eurjchem-119 558 5 irie irie PROPN eurjchem-119 558 6 , , PUNCT eurjchem-119 558 7     SPACE eurjchem-119 558 8 m. m. NOUN eurjchem-119 558 9     SPACE eurjchem-119 558 10 chem chem NOUN eurjchem-119 558 11 . . PUNCT eurjchem-119 558 12     SPACE eurjchem-119 558 13 rev rev VERB eurjchem-119 558 14 . . PUNCT eurjchem-119 558 15     SPACE eurjchem-119 558 16 2000 2000 NUM eurjchem-119 558 17 , , PUNCT eurjchem-119 558 18     SPACE eurjchem-119 558 19 100 100 NUM eurjchem-119 558 20 , , PUNCT eurjchem-119 558 21     SPACE eurjchem-119 558 22 1685‐1716 1685‐1716 NOUN eurjchem-119 558 23 . . PUNCT eurjchem-119 558 24     SPACE eurjchem-119 559 1 [ [ X eurjchem-119 559 2 6 6 NUM eurjchem-119 559 3 ] ] PUNCT eurjchem-119 559 4 . . PUNCT eurjchem-119 560 1 parthenopoulos parthenopoulos PROPN eurjchem-119 560 2 , , PUNCT eurjchem-119 560 3     SPACE eurjchem-119 560 4 d. d. PROPN eurjchem-119 560 5     SPACE eurjchem-119 560 6 a. a. PROPN eurjchem-119 560 7 ; ; PUNCT eurjchem-119 560 8     SPACE eurjchem-119 560 9 rentzepis rentzepis NOUN eurjchem-119 560 10 , , PUNCT eurjchem-119 560 11     SPACE eurjchem-119 560 12 p. p. NOUN eurjchem-119 560 13     SPACE eurjchem-119 560 14 m. m. NOUN eurjchem-119 560 15     SPACE eurjchem-119 560 16 science science NOUN eurjchem-119 560 17     SPACE eurjchem-119 560 18 1989 1989 NUM eurjchem-119 560 19 , , PUNCT eurjchem-119 560 20     SPACE eurjchem-119 560 21 245 245 NUM eurjchem-119 560 22 , , PUNCT eurjchem-119 560 23     SPACE eurjchem-119 560 24 843‐845 843‐845 NUM eurjchem-119 560 25 . . PUNCT eurjchem-119 560 26     SPACE eurjchem-119 561 1 [ [ X eurjchem-119 561 2 7 7 NUM eurjchem-119 561 3 ] ] PUNCT eurjchem-119 561 4 . . PUNCT eurjchem-119 561 5 saita saita PROPN eurjchem-119 561 6 , , PUNCT eurjchem-119 561 7     SPACE eurjchem-119 561 8 s. s. PROPN eurjchem-119 561 9 ; ; PUNCT eurjchem-119 561 10     SPACE eurjchem-119 561 11 yamaguchi yamaguchi PROPN eurjchem-119 561 12 , , PUNCT eurjchem-119 561 13     SPACE eurjchem-119 561 14 t. t. PROPN eurjchem-119 561 15 ; ; PUNCT eurjchem-119 561 16     SPACE eurjchem-119 561 17 kawai kawai PROPN eurjchem-119 561 18 , , PUNCT eurjchem-119 561 19     SPACE eurjchem-119 561 20 t. t. PROPN eurjchem-119 561 21 ; ; PUNCT eurjchem-119 561 22     SPACE eurjchem-119 561 23 irie irie NOUN eurjchem-119 561 24 , , PUNCT eurjchem-119 561 25     SPACE eurjchem-119 561 26 m. m. NOUN eurjchem-119 561 27     SPACE eurjchem-119 561 28 chem chem NOUN eurjchem-119 561 29 . . PUNCT eurjchem-119 561 30     SPACE eurjchem-119 562 1 phys phy NOUN eurjchem-119 562 2 . . PUNCT eurjchem-119 562 3     SPACE eurjchem-119 562 4 chem chem NOUN eurjchem-119 562 5 . . PUNCT eurjchem-119 562 6     SPACE eurjchem-119 562 7 2005 2005 NUM eurjchem-119 562 8 , , PUNCT eurjchem-119 562 9     SPACE eurjchem-119 562 10 6 6 NUM eurjchem-119 562 11 , , PUNCT eurjchem-119 562 12     SPACE eurjchem-119 562 13 2300‐2306 2300‐2306 NUM eurjchem-119 562 14 . . PUNCT eurjchem-119 562 15     SPACE eurjchem-119 563 1 [ [ X eurjchem-119 563 2 8 8 NUM eurjchem-119 563 3 ] ] PUNCT eurjchem-119 563 4 . . PUNCT eurjchem-119 564 1 shipway shipway PROPN eurjchem-119 564 2 , , PUNCT eurjchem-119 564 3     SPACE eurjchem-119 564 4 a. a. NOUN eurjchem-119 564 5     SPACE eurjchem-119 564 6 n. n. PROPN eurjchem-119 564 7 ; ; PUNCT eurjchem-119 564 8     SPACE eurjchem-119 564 9 greenwald greenwald PROPN eurjchem-119 564 10 , , PUNCT eurjchem-119 564 11     SPACE eurjchem-119 564 12 m. m. NOUN eurjchem-119 564 13 ; ; PUNCT eurjchem-119 564 14     SPACE eurjchem-119 564 15 jaber jaber PROPN eurjchem-119 564 16 , , PUNCT eurjchem-119 564 17     SPACE eurjchem-119 564 18 n. n. NOUN eurjchem-119 564 19 ; ; PUNCT eurjchem-119 564 20     SPACE eurjchem-119 564 21 litwak litwak ADJ eurjchem-119 564 22 , , PUNCT eurjchem-119 564 23     SPACE eurjchem-119 564 24 a. a. NOUN eurjchem-119 564 25     SPACE eurjchem-119 564 26 m. m. NOUN eurjchem-119 564 27 ; ; PUNCT eurjchem-119 564 28     SPACE eurjchem-119 564 29 reisman reisman NOUN eurjchem-119 564 30 , , PUNCT eurjchem-119 564 31     SPACE eurjchem-119 564 32 b. b. PROPN eurjchem-119 564 33     SPACE eurjchem-119 564 34 j. j. PROPN eurjchem-119 564 35     SPACE eurjchem-119 564 36 jpn jpn PROPN eurjchem-119 564 37 . . PUNCT eurjchem-119 564 38     SPACE eurjchem-119 564 39 j. j. PROPN eurjchem-119 564 40     SPACE eurjchem-119 564 41 appl appl PROPN eurjchem-119 564 42 . . PUNCT eurjchem-119 564 43     SPACE eurjchem-119 565 1 phys phy NOUN eurjchem-119 565 2 . . PUNCT eurjchem-119 565 3 , , PUNCT eurjchem-119 565 4     SPACE eurjchem-119 565 5 part part NOUN eurjchem-119 565 6     SPACE eurjchem-119 565 7 1 1 NUM eurjchem-119 565 8     SPACE eurjchem-119 565 9 2006 2006 NUM eurjchem-119 565 10 , , PUNCT eurjchem-119 565 11     SPACE eurjchem-119 565 12 45 45 NUM eurjchem-119 565 13 , , PUNCT eurjchem-119 565 14     SPACE eurjchem-119 565 15 1229‐1234 1229‐1234 NUM eurjchem-119 565 16 . . PUNCT eurjchem-119 565 17     SPACE eurjchem-119 566 1 [ [ X eurjchem-119 566 2 9 9 NUM eurjchem-119 566 3 ] ] PUNCT eurjchem-119 566 4 . . PUNCT eurjchem-119 567 1 boggio‐pasqua boggio‐pasqua PROPN eurjchem-119 567 2 , , PUNCT eurjchem-119 567 3     SPACE eurjchem-119 567 4 m. m. NOUN eurjchem-119 567 5 ; ; PUNCT eurjchem-119 567 6     SPACE eurjchem-119 567 7 ravaglia ravaglia NOUN eurjchem-119 567 8 , , PUNCT eurjchem-119 567 9     SPACE eurjchem-119 567 10 m. m. NOUN eurjchem-119 567 11 ; ; PUNCT eurjchem-119 567 12     SPACE eurjchem-119 567 13 bearpark bearpark ADJ eurjchem-119 567 14 , , PUNCT eurjchem-119 567 15     SPACE eurjchem-119 567 16 m. m. NOUN eurjchem-119 567 17     SPACE eurjchem-119 567 18 j. j. PROPN eurjchem-119 567 19 ; ; PUNCT eurjchem-119 567 20     SPACE eurjchem-119 567 21 garavelli garavelli NOUN eurjchem-119 567 22 , , PUNCT eurjchem-119 567 23     SPACE eurjchem-119 567 24 m. m. NOUN eurjchem-119 567 25 ; ; PUNCT eurjchem-119 567 26     SPACE eurjchem-119 567 27 robb robb NOUN eurjchem-119 567 28 , , PUNCT eurjchem-119 567 29     SPACE eurjchem-119 567 30 m. m. NOUN eurjchem-119 567 31     SPACE eurjchem-119 567 32 a. a. NOUN eurjchem-119 567 33     SPACE eurjchem-119 567 34 j. j. PROPN eurjchem-119 567 35     SPACE eurjchem-119 567 36 phys phy NOUN eurjchem-119 567 37 . . PUNCT eurjchem-119 567 38     SPACE eurjchem-119 567 39 chem chem NOUN eurjchem-119 567 40 . . PUNCT eurjchem-119 567 41     SPACE eurjchem-119 568 1 a a DET eurjchem-119 568 2     SPACE eurjchem-119 568 3 2003 2003 NUM eurjchem-119 568 4 , , PUNCT eurjchem-119 568 5     SPACE eurjchem-119 568 6 107 107 NUM eurjchem-119 568 7 , , PUNCT eurjchem-119 568 8     SPACE eurjchem-119 568 9 11139‐11152 11139‐11152 NUM eurjchem-119 568 10 . . PUNCT eurjchem-119 568 11     SPACE eurjchem-119 569 1 [ [ X eurjchem-119 569 2 10 10 NUM eurjchem-119 569 3 ] ] PUNCT eurjchem-119 569 4 . . PUNCT eurjchem-119 570 1 koppel koppel PROPN eurjchem-119 570 2 , , PUNCT eurjchem-119 570 3     SPACE eurjchem-119 570 4 h. h. PROPN eurjchem-119 570 5 ; ; PUNCT eurjchem-119 570 6     SPACE eurjchem-119 570 7 doscher doscher PROPN eurjchem-119 570 8 , , PUNCT eurjchem-119 570 9     SPACE eurjchem-119 570 10 m. m. NOUN eurjchem-119 570 11 ; ; PUNCT eurjchem-119 570 12     SPACE eurjchem-119 570 13 mahapatra mahapatra NOUN eurjchem-119 570 14 , , PUNCT eurjchem-119 570 15     SPACE eurjchem-119 570 16 s. s. PROPN eurjchem-119 570 17     SPACE eurjchem-119 570 18 int int PROPN eurjchem-119 570 19 . . PUNCT eurjchem-119 570 20     SPACE eurjchem-119 570 21 j. j. PROPN eurjchem-119 570 22     SPACE eurjchem-119 570 23 quantum quantum NOUN eurjchem-119 570 24     SPACE eurjchem-119 570 25 chem chem NOUN eurjchem-119 570 26     SPACE eurjchem-119 570 27 2000 2000 NUM eurjchem-119 570 28 , , PUNCT eurjchem-119 570 29     SPACE eurjchem-119 570 30 80 80 NUM eurjchem-119 570 31 , , PUNCT eurjchem-119 570 32     SPACE eurjchem-119 570 33 942‐949 942‐949 NUM eurjchem-119 570 34 . . PUNCT eurjchem-119 570 35     SPACE eurjchem-119 571 1 [ [ X eurjchem-119 571 2 11 11 NUM eurjchem-119 571 3 ] ] PUNCT eurjchem-119 571 4 . . PUNCT eurjchem-119 572 1 kendrick kendrick PROPN eurjchem-119 572 2 , , PUNCT eurjchem-119 572 3     SPACE eurjchem-119 572 4 b. b. PROPN eurjchem-119 572 5     SPACE eurjchem-119 572 6 k. k. PROPN eurjchem-119 572 7     SPACE eurjchem-119 572 8 j. j. PROPN eurjchem-119 572 9     SPACE eurjchem-119 572 10 chem chem NOUN eurjchem-119 572 11 . . PUNCT eurjchem-119 572 12     SPACE eurjchem-119 572 13 phys phy NOUN eurjchem-119 572 14 . . PUNCT eurjchem-119 572 15     SPACE eurjchem-119 572 16 2001 2001 NUM eurjchem-119 572 17 , , PUNCT eurjchem-119 572 18     SPACE eurjchem-119 572 19 114 114 NUM eurjchem-119 572 20 , , PUNCT eurjchem-119 572 21     SPACE eurjchem-119 572 22 8796‐8819 8796‐8819 NUM eurjchem-119 572 23 . . PUNCT eurjchem-119 572 24     SPACE eurjchem-119 573 1 [ [ X eurjchem-119 573 2 12 12 NUM eurjchem-119 573 3 ] ] PUNCT eurjchem-119 573 4 . . PUNCT eurjchem-119 573 5 hack hack NOUN eurjchem-119 573 6 , , PUNCT eurjchem-119 573 7     SPACE eurjchem-119 573 8 m. m. NOUN eurjchem-119 573 9     SPACE eurjchem-119 573 10 d. d. PROPN eurjchem-119 573 11 ; ; PUNCT eurjchem-119 573 12     SPACE eurjchem-119 573 13 jasper jasper NOUN eurjchem-119 573 14 , , PUNCT eurjchem-119 573 15     SPACE eurjchem-119 573 16 a. a. NOUN eurjchem-119 573 17     SPACE eurjchem-119 573 18 w. w. PROPN eurjchem-119 573 19 ; ; PUNCT eurjchem-119 573 20     SPACE eurjchem-119 573 21 volobuev volobuev PROPN eurjchem-119 573 22 , , PUNCT eurjchem-119 573 23     SPACE eurjchem-119 573 24 y. y. NOUN eurjchem-119 573 25     SPACE eurjchem-119 573 26 l. l. PROPN eurjchem-119 573 27 ; ; PUNCT eurjchem-119 573 28     SPACE eurjchem-119 573 29 schwenke schwenke PROPN eurjchem-119 573 30 , , PUNCT eurjchem-119 573 31     SPACE eurjchem-119 573 32 d. d. PROPN eurjchem-119 573 33     SPACE eurjchem-119 573 34 w. w. PROPN eurjchem-119 573 35 ; ; PUNCT eurjchem-119 573 36     SPACE eurjchem-119 573 37 truhlar truhlar NOUN eurjchem-119 573 38 , , PUNCT eurjchem-119 573 39     SPACE eurjchem-119 573 40 d. d. PROPN eurjchem-119 573 41     SPACE eurjchem-119 573 42 g. g. PROPN eurjchem-119 573 43     SPACE eurjchem-119 573 44 j. j. PROPN eurjchem-119 573 45     SPACE eurjchem-119 573 46 phys phy NOUN eurjchem-119 573 47 . . PUNCT eurjchem-119 573 48     SPACE eurjchem-119 573 49 chem chem NOUN eurjchem-119 573 50 . . PUNCT eurjchem-119 573 51     SPACE eurjchem-119 574 1 a a DET eurjchem-119 574 2     SPACE eurjchem-119 574 3 2000 2000 NUM eurjchem-119 574 4 , , PUNCT eurjchem-119 574 5     SPACE eurjchem-119 574 6 104 104 NUM eurjchem-119 574 7 , , PUNCT eurjchem-119 574 8     SPACE eurjchem-119 574 9 217‐232 217‐232 PROPN eurjchem-119 574 10 . . PUNCT eurjchem-119 574 11     SPACE eurjchem-119 575 1 [ [ X eurjchem-119 575 2 13 13 NUM eurjchem-119 575 3 ] ] PUNCT eurjchem-119 575 4 . . PUNCT eurjchem-119 576 1 jasper jasper NOUN eurjchem-119 576 2 , , PUNCT eurjchem-119 576 3     SPACE eurjchem-119 576 4 a. a. NOUN eurjchem-119 576 5     SPACE eurjchem-119 576 6 w. w. PROPN eurjchem-119 576 7 ; ; PUNCT eurjchem-119 576 8     SPACE eurjchem-119 576 9 truhlar truhlar NOUN eurjchem-119 576 10 , , PUNCT eurjchem-119 576 11     SPACE eurjchem-119 576 12 d. d. PROPN eurjchem-119 576 13     SPACE eurjchem-119 576 14 g. g. PROPN eurjchem-119 576 15     SPACE eurjchem-119 576 16 j. j. PROPN eurjchem-119 576 17     SPACE eurjchem-119 576 18 chem chem NOUN eurjchem-119 576 19 . . PUNCT eurjchem-119 576 20     SPACE eurjchem-119 576 21 phys phy NOUN eurjchem-119 576 22 . . PUNCT eurjchem-119 576 23     SPACE eurjchem-119 576 24 2005 2005 NUM eurjchem-119 576 25 , , PUNCT eurjchem-119 576 26     SPACE eurjchem-119 576 27 122 122 NUM eurjchem-119 576 28 , , PUNCT eurjchem-119 576 29     SPACE eurjchem-119 576 30 044101‐16 044101‐16 NOUN eurjchem-119 576 31 . . PUNCT eurjchem-119 576 32     SPACE eurjchem-119 577 1 [ [ X eurjchem-119 577 2 14 14 NUM eurjchem-119 577 3 ] ] PUNCT eurjchem-119 577 4 . . PUNCT eurjchem-119 578 1 vallet vallet NOUN eurjchem-119 578 2 , , PUNCT eurjchem-119 578 3     SPACE eurjchem-119 578 4 v. v. ADV eurjchem-119 578 5 ; ; PUNCT eurjchem-119 578 6     SPACE eurjchem-119 578 7 lan lan PROPN eurjchem-119 578 8 , , PUNCT eurjchem-119 578 9     SPACE eurjchem-119 578 10 z. z. PROPN eurjchem-119 578 11     SPACE eurjchem-119 578 12 g. g. PROPN eurjchem-119 578 13 ; ; PUNCT eurjchem-119 578 14     SPACE eurjchem-119 578 15 mahapatra mahapatra NOUN eurjchem-119 578 16 , , PUNCT eurjchem-119 578 17     SPACE eurjchem-119 578 18 s. s. PROPN eurjchem-119 578 19 ; ; PUNCT eurjchem-119 578 20     SPACE eurjchem-119 578 21 sobolewski sobolewski ADJ eurjchem-119 578 22 , , PUNCT eurjchem-119 578 23     SPACE eurjchem-119 578 24 a. a. NOUN eurjchem-119 578 25     SPACE eurjchem-119 578 26 l. l. PROPN eurjchem-119 578 27 ; ; PUNCT eurjchem-119 578 28     SPACE eurjchem-119 578 29 domcke domcke NOUN eurjchem-119 578 30 , , PUNCT eurjchem-119 578 31     SPACE eurjchem-119 578 32 w. w. PROPN eurjchem-119 578 33     SPACE eurjchem-119 578 34 faraday faraday PROPN eurjchem-119 578 35     SPACE eurjchem-119 578 36 discuss discuss PROPN eurjchem-119 578 37 . . PUNCT eurjchem-119 578 38     SPACE eurjchem-119 578 39 2004 2004 NUM eurjchem-119 578 40 , , PUNCT eurjchem-119 578 41     SPACE eurjchem-119 578 42 127 127 NUM eurjchem-119 578 43 , , PUNCT eurjchem-119 578 44     SPACE eurjchem-119 578 45 283‐293 283‐293 NOUN eurjchem-119 578 46 . . PUNCT eurjchem-119 578 47     SPACE eurjchem-119 579 1 [ [ X eurjchem-119 579 2 15 15 NUM eurjchem-119 579 3 ] ] PUNCT eurjchem-119 579 4 . . PUNCT eurjchem-119 580 1 garavelli garavelli PROPN eurjchem-119 580 2 , , PUNCT eurjchem-119 580 3     SPACE eurjchem-119 580 4 m. m. NOUN eurjchem-119 580 5     SPACE eurjchem-119 580 6 theor theor PROPN eurjchem-119 580 7 . . PUNCT eurjchem-119 580 8     SPACE eurjchem-119 580 9 chem chem NOUN eurjchem-119 580 10 . . PUNCT eurjchem-119 580 11     SPACE eurjchem-119 580 12 acc acc PROPN eurjchem-119 580 13 . . PROPN eurjchem-119 580 14     SPACE eurjchem-119 580 15 2006 2006 NUM eurjchem-119 580 16 , , PUNCT eurjchem-119 580 17     SPACE eurjchem-119 580 18 116 116 NUM eurjchem-119 580 19 , , PUNCT eurjchem-119 580 20     SPACE eurjchem-119 580 21 87‐105 87‐105 NOUN eurjchem-119 580 22 . . PUNCT eurjchem-119 580 23     SPACE eurjchem-119 581 1 [ [ X eurjchem-119 581 2 16 16 NUM eurjchem-119 581 3 ] ] PUNCT eurjchem-119 581 4 . . PUNCT eurjchem-119 582 1 truhlar truhlar PROPN eurjchem-119 582 2 , , PUNCT eurjchem-119 582 3     SPACE eurjchem-119 582 4 d. d. PROPN eurjchem-119 582 5     SPACE eurjchem-119 582 6 g. g. PROPN eurjchem-119 582 7 ; ; PUNCT eurjchem-119 582 8     SPACE eurjchem-119 582 9 gordon gordon PROPN eurjchem-119 582 10 , , PUNCT eurjchem-119 582 11     SPACE eurjchem-119 582 12 m. m. NOUN eurjchem-119 582 13     SPACE eurjchem-119 582 14 s. s. PROPN eurjchem-119 582 15     SPACE eurjchem-119 582 16 science science NOUN eurjchem-119 582 17     SPACE eurjchem-119 582 18 1990 1990 NUM eurjchem-119 582 19 , , PUNCT eurjchem-119 582 20     SPACE eurjchem-119 582 21 249 249 NUM eurjchem-119 582 22 , , PUNCT eurjchem-119 582 23     SPACE eurjchem-119 582 24 491‐498 491‐498 NOUN eurjchem-119 582 25 . . PUNCT eurjchem-119 582 26     SPACE eurjchem-119 583 1 [ [ X eurjchem-119 583 2 17 17 NUM eurjchem-119 583 3 ] ] PUNCT eurjchem-119 583 4 . . PUNCT eurjchem-119 584 1 fuss fuss ADJ eurjchem-119 584 2 , , PUNCT eurjchem-119 584 3     SPACE eurjchem-119 584 4 w. w. NOUN eurjchem-119 584 5 ; ; PUNCT eurjchem-119 584 6     SPACE eurjchem-119 584 7 hering here VERB eurjchem-119 584 8 , , PUNCT eurjchem-119 584 9     SPACE eurjchem-119 584 10 p. p. NOUN eurjchem-119 584 11 ; ; PUNCT eurjchem-119 584 12     SPACE eurjchem-119 584 13 kompa kompa NOUN eurjchem-119 584 14 , , PUNCT eurjchem-119 584 15     SPACE eurjchem-119 584 16 k. k. PROPN eurjchem-119 584 17     SPACE eurjchem-119 584 18 l. l. PROPN eurjchem-119 584 19 ; ; PUNCT eurjchem-119 584 20     SPACE eurjchem-119 584 21 lochbrunner lochbrunner NOUN eurjchem-119 584 22 , , PUNCT eurjchem-119 584 23     SPACE eurjchem-119 584 24 s. s. PROPN eurjchem-119 584 25 ; ; PUNCT eurjchem-119 584 26     SPACE eurjchem-119 584 27 schikarski schikarski NOUN eurjchem-119 584 28 , , PUNCT eurjchem-119 584 29     SPACE eurjchem-119 584 30 t. t. PROPN eurjchem-119 584 31 ; ; PUNCT eurjchem-119 584 32     SPACE eurjchem-119 584 33 schmid schmid PROPN eurjchem-119 584 34 , , PUNCT eurjchem-119 584 35     SPACE eurjchem-119 584 36 w. w. PROPN eurjchem-119 584 37     SPACE eurjchem-119 584 38 e. e. PROPN eurjchem-119 584 39 ; ; PUNCT eurjchem-119 584 40     SPACE eurjchem-119 584 41 trushin trushin VERB eurjchem-119 584 42 , , PUNCT eurjchem-119 584 43     SPACE eurjchem-119 584 44 s. s. PROPN eurjchem-119 584 45     SPACE eurjchem-119 584 46 a. a. NOUN eurjchem-119 584 47     SPACE eurjchem-119 584 48 ber ber PROPN eurjchem-119 584 49 . . PUNCT eurjchem-119 584 50     SPACE eurjchem-119 584 51 bunsen­ges bunsen­ge NOUN eurjchem-119 584 52 . . PUNCT eurjchem-119 584 53     SPACE eurjchem-119 585 1 phys phy NOUN eurjchem-119 585 2 . . PUNCT eurjchem-119 585 3     SPACE eurjchem-119 585 4 chem chem NOUN eurjchem-119 585 5     SPACE eurjchem-119 585 6 1997 1997 NUM eurjchem-119 585 7 , , PUNCT eurjchem-119 585 8     SPACE eurjchem-119 585 9 101 101 NUM eurjchem-119 585 10 , , PUNCT eurjchem-119 585 11     SPACE eurjchem-119 585 12 500‐509 500‐509 NUM eurjchem-119 585 13 . . PUNCT eurjchem-119 585 14     SPACE eurjchem-119 586 1 [ [ X eurjchem-119 586 2 18 18 NUM eurjchem-119 586 3 ] ] PUNCT eurjchem-119 586 4 . . PUNCT eurjchem-119 587 1 bernardi bernardi PROPN eurjchem-119 587 2 , , PUNCT eurjchem-119 587 3     SPACE eurjchem-119 587 4 f. f. PROPN eurjchem-119 587 5 ; ; PUNCT eurjchem-119 587 6     SPACE eurjchem-119 587 7 olivucci olivucci NOUN eurjchem-119 587 8 , , PUNCT eurjchem-119 587 9     SPACE eurjchem-119 587 10 m. m. NOUN eurjchem-119 587 11 ; ; PUNCT eurjchem-119 587 12     SPACE eurjchem-119 587 13 robb robb NOUN eurjchem-119 587 14 , , PUNCT eurjchem-119 587 15     SPACE eurjchem-119 587 16 m. m. NOUN eurjchem-119 587 17     SPACE eurjchem-119 587 18 a. a. NOUN eurjchem-119 587 19     SPACE eurjchem-119 587 20 chem chem NOUN eurjchem-119 587 21 . . PUNCT eurjchem-119 587 22     SPACE eurjchem-119 587 23 soc soc PROPN eurjchem-119 587 24 . . PUNCT eurjchem-119 587 25     SPACE eurjchem-119 587 26 rev rev VERB eurjchem-119 587 27 . . PUNCT eurjchem-119 587 28     SPACE eurjchem-119 587 29 1996 1996 NUM eurjchem-119 587 30 , , PUNCT eurjchem-119 587 31     SPACE eurjchem-119 587 32 25 25 NUM eurjchem-119 587 33 , , PUNCT eurjchem-119 587 34     SPACE eurjchem-119 587 35 321‐ 321‐ NUM eurjchem-119 587 36 328 328 NUM eurjchem-119 587 37 . . PUNCT eurjchem-119 587 38     SPACE eurjchem-119 588 1 [ [ X eurjchem-119 588 2 19 19 NUM eurjchem-119 588 3 ] ] PUNCT eurjchem-119 588 4 . . PUNCT eurjchem-119 589 1 fuss fuss ADJ eurjchem-119 589 2 , , PUNCT eurjchem-119 589 3     SPACE eurjchem-119 589 4 w. w. NOUN eurjchem-119 589 5 ; ; PUNCT eurjchem-119 589 6     SPACE eurjchem-119 589 7 lochbrunner lochbrunner NOUN eurjchem-119 589 8 , , PUNCT eurjchem-119 589 9     SPACE eurjchem-119 589 10 s. s. PROPN eurjchem-119 589 11 ; ; PUNCT eurjchem-119 589 12     SPACE eurjchem-119 589 13 muller muller NOUN eurjchem-119 589 14 , , PUNCT eurjchem-119 589 15     SPACE eurjchem-119 589 16 a. a. NOUN eurjchem-119 589 17     SPACE eurjchem-119 589 18 m. m. NOUN eurjchem-119 589 19 ; ; PUNCT eurjchem-119 589 20     SPACE eurjchem-119 589 21 schikarski schikarski NOUN eurjchem-119 589 22 , , PUNCT eurjchem-119 589 23     SPACE eurjchem-119 589 24 t. t. PROPN eurjchem-119 589 25 ; ; PUNCT eurjchem-119 589 26     SPACE eurjchem-119 589 27 schmid schmid PROPN eurjchem-119 589 28 , , PUNCT eurjchem-119 589 29     SPACE eurjchem-119 589 30 w. w. PROPN eurjchem-119 589 31     SPACE eurjchem-119 589 32 e. e. PROPN eurjchem-119 589 33 ; ; PUNCT eurjchem-119 589 34     SPACE eurjchem-119 589 35 trushin trushin VERB eurjchem-119 589 36 , , PUNCT eurjchem-119 589 37     SPACE eurjchem-119 589 38 s. s. PROPN eurjchem-119 589 39     SPACE eurjchem-119 589 40 a. a. NOUN eurjchem-119 589 41     SPACE eurjchem-119 589 42 chem chem NOUN eurjchem-119 589 43 . . PUNCT eurjchem-119 589 44     SPACE eurjchem-119 589 45 phys phy NOUN eurjchem-119 589 46 . . PUNCT eurjchem-119 589 47     SPACE eurjchem-119 590 1 1998 1998 NUM eurjchem-119 590 2 , , PUNCT eurjchem-119 590 3     SPACE eurjchem-119 590 4 232 232 NUM eurjchem-119 590 5 , , PUNCT eurjchem-119 590 6     SPACE eurjchem-119 590 7 161‐174 161‐174 NUM eurjchem-119 590 8 . . PUNCT eurjchem-119 590 9     SPACE eurjchem-119 591 1 [ [ X eurjchem-119 591 2 20 20 NUM eurjchem-119 591 3 ] ] PUNCT eurjchem-119 591 4 . . PUNCT eurjchem-119 592 1 robb robb NOUN eurjchem-119 592 2 , , PUNCT eurjchem-119 592 3     SPACE eurjchem-119 592 4 m. m. NOUN eurjchem-119 592 5     SPACE eurjchem-119 592 6 a. a. NOUN eurjchem-119 592 7 ; ; PUNCT eurjchem-119 592 8     SPACE eurjchem-119 592 9 garavelli garavelli NOUN eurjchem-119 592 10 , , PUNCT eurjchem-119 592 11     SPACE eurjchem-119 592 12 m. m. NOUN eurjchem-119 592 13 ; ; PUNCT eurjchem-119 592 14     SPACE eurjchem-119 592 15 olivucci olivucci NOUN eurjchem-119 592 16 , , PUNCT eurjchem-119 592 17     SPACE eurjchem-119 592 18 m. m. NOUN eurjchem-119 592 19 ; ; PUNCT eurjchem-119 592 20     SPACE eurjchem-119 592 21 bernardi bernardi PROPN eurjchem-119 592 22 , , PUNCT eurjchem-119 592 23     SPACE eurjchem-119 592 24 f. f. PROPN eurjchem-119 592 25     SPACE eurjchem-119 592 26 rev rev PROPN eurjchem-119 592 27 . . PROPN eurjchem-119 592 28     SPACE eurjchem-119 592 29 comput comput NOUN eurjchem-119 592 30 . . PUNCT eurjchem-119 592 31     SPACE eurjchem-119 592 32 chem chem NOUN eurjchem-119 592 33 . . PUNCT eurjchem-119 592 34     SPACE eurjchem-119 592 35 2000 2000 NUM eurjchem-119 592 36 ; ; PUNCT eurjchem-119 592 37     SPACE eurjchem-119 592 38 vol vol NOUN eurjchem-119 592 39 . . PUNCT eurjchem-119 592 40     SPACE eurjchem-119 592 41 15 15 NUM eurjchem-119 592 42 , , PUNCT eurjchem-119 592 43     SPACE eurjchem-119 592 44 p p NOUN eurjchem-119 592 45     SPACE eurjchem-119 592 46 87‐146 87‐146 NUM eurjchem-119 592 47 . . PUNCT eurjchem-119 592 48     SPACE eurjchem-119 593 1 [ [ X eurjchem-119 593 2 21 21 NUM eurjchem-119 593 3 ] ] PUNCT eurjchem-119 593 4 . . PUNCT eurjchem-119 594 1 toniolo toniolo NOUN eurjchem-119 594 2 , , PUNCT eurjchem-119 594 3     SPACE eurjchem-119 594 4 a. a. NOUN eurjchem-119 594 5 ; ; PUNCT eurjchem-119 594 6     SPACE eurjchem-119 594 7 ben‐nun ben‐nun PROPN eurjchem-119 594 8 , , PUNCT eurjchem-119 594 9     SPACE eurjchem-119 594 10 m. m. NOUN eurjchem-119 594 11 ; ; PUNCT eurjchem-119 594 12     SPACE eurjchem-119 594 13 martinez martinez PROPN eurjchem-119 594 14 , , PUNCT eurjchem-119 594 15     SPACE eurjchem-119 594 16 t. t. PROPN eurjchem-119 594 17     SPACE eurjchem-119 594 18 j. j. PROPN eurjchem-119 594 19     SPACE eurjchem-119 594 20 j. j. PROPN eurjchem-119 594 21     SPACE eurjchem-119 594 22 phys phy NOUN eurjchem-119 594 23 . . PUNCT eurjchem-119 594 24     SPACE eurjchem-119 594 25 chem chem NOUN eurjchem-119 594 26 . . PUNCT eurjchem-119 594 27     SPACE eurjchem-119 595 1 a a DET eurjchem-119 595 2     SPACE eurjchem-119 595 3 2002 2002 NUM eurjchem-119 595 4 , , PUNCT eurjchem-119 595 5     SPACE eurjchem-119 595 6 106 106 NUM eurjchem-119 595 7 , , PUNCT eurjchem-119 595 8     SPACE eurjchem-119 595 9 4679‐4689 4679‐4689 NOUN eurjchem-119 595 10 . . PUNCT eurjchem-119 595 11     SPACE eurjchem-119 596 1 [ [ X eurjchem-119 596 2 22 22 NUM eurjchem-119 596 3 ] ] PUNCT eurjchem-119 596 4 . . PUNCT eurjchem-119 597 1 yarkony yarkony ADJ eurjchem-119 597 2 , , PUNCT eurjchem-119 597 3     SPACE eurjchem-119 597 4 d. d. PROPN eurjchem-119 597 5     SPACE eurjchem-119 597 6 r. r. PROPN eurjchem-119 597 7     SPACE eurjchem-119 597 8 faraday faraday PROPN eurjchem-119 597 9     SPACE eurjchem-119 597 10 discuss discuss PROPN eurjchem-119 597 11 . . PUNCT eurjchem-119 597 12     SPACE eurjchem-119 597 13 2004 2004 NUM eurjchem-119 597 14 , , PUNCT eurjchem-119 597 15     SPACE eurjchem-119 597 16 127 127 NUM eurjchem-119 597 17 , , PUNCT eurjchem-119 597 18     SPACE eurjchem-119 597 19 325‐336 325‐336 NOUN eurjchem-119 597 20 . . PUNCT eurjchem-119 597 21     SPACE eurjchem-119 598 1 [ [ X eurjchem-119 598 2 23 23 NUM eurjchem-119 598 3 ] ] PUNCT eurjchem-119 598 4 . . PUNCT eurjchem-119 599 1 gilbert gilbert PROPN eurjchem-119 599 2 , , PUNCT eurjchem-119 599 3     SPACE eurjchem-119 599 4 a. a. NOUN eurjchem-119 599 5     SPACE eurjchem-119 599 6 t. t. PROPN eurjchem-119 599 7     SPACE eurjchem-119 599 8 b. b. PROPN eurjchem-119 599 9 ; ; PUNCT eurjchem-119 599 10     SPACE eurjchem-119 599 11 besley besley NOUN eurjchem-119 599 12 , , PUNCT eurjchem-119 599 13     SPACE eurjchem-119 599 14 n. n. NOUN eurjchem-119 599 15     SPACE eurjchem-119 599 16 a. a. NOUN eurjchem-119 599 17 ; ; PUNCT eurjchem-119 599 18     SPACE eurjchem-119 599 19 gill gill VERB eurjchem-119 599 20 , , PUNCT eurjchem-119 599 21     SPACE eurjchem-119 599 22 p. p. NOUN eurjchem-119 599 23     SPACE eurjchem-119 599 24 m. m. NOUN eurjchem-119 599 25     SPACE eurjchem-119 599 26 w. w. PROPN eurjchem-119 599 27     SPACE eurjchem-119 599 28 j. j. PROPN eurjchem-119 599 29     SPACE eurjchem-119 599 30 phys phy NOUN eurjchem-119 599 31 . . PUNCT eurjchem-119 599 32     SPACE eurjchem-119 599 33 chem chem NOUN eurjchem-119 599 34 . . PUNCT eurjchem-119 599 35     SPACE eurjchem-119 599 36 a a DET eurjchem-119 599 37     SPACE eurjchem-119 599 38 2008 2008 NUM eurjchem-119 599 39 , , PUNCT eurjchem-119 599 40     SPACE eurjchem-119 599 41 112 112 NUM eurjchem-119 599 42 , , PUNCT eurjchem-119 599 43     SPACE eurjchem-119 599 44 13164‐13171 13164‐13171 NUM eurjchem-119 599 45 . . PUNCT eurjchem-119 599 46     SPACE eurjchem-119 600 1 [ [ X eurjchem-119 600 2 24 24 NUM eurjchem-119 600 3 ] ] PUNCT eurjchem-119 600 4 . . PUNCT eurjchem-119 601 1 frank frank PROPN eurjchem-119 601 2 , , PUNCT eurjchem-119 601 3     SPACE eurjchem-119 601 4 i. i. NOUN eurjchem-119 601 5 ; ; PUNCT eurjchem-119 601 6     SPACE eurjchem-119 601 7 hutter hutter NOUN eurjchem-119 601 8 , , PUNCT eurjchem-119 601 9     SPACE eurjchem-119 601 10 j. j. PROPN eurjchem-119 601 11 ; ; PUNCT eurjchem-119 601 12     SPACE eurjchem-119 601 13 marx marx PROPN eurjchem-119 601 14 , , PUNCT eurjchem-119 601 15     SPACE eurjchem-119 601 16 d. d. PROPN eurjchem-119 601 17 ; ; PUNCT eurjchem-119 601 18     SPACE eurjchem-119 601 19 parrinello parrinello ADJ eurjchem-119 601 20 , , PUNCT eurjchem-119 601 21     SPACE eurjchem-119 601 22 m. m. NOUN eurjchem-119 601 23     SPACE eurjchem-119 601 24 j. j. PROPN eurjchem-119 601 25     SPACE eurjchem-119 601 26 chem chem NOUN eurjchem-119 601 27 . . PUNCT eurjchem-119 601 28     SPACE eurjchem-119 601 29 phys phy NOUN eurjchem-119 601 30 . . PUNCT eurjchem-119 601 31     SPACE eurjchem-119 601 32 1998 1998 NUM eurjchem-119 601 33 , , PUNCT eurjchem-119 601 34     SPACE eurjchem-119 601 35 108 108 NUM eurjchem-119 601 36 , , PUNCT eurjchem-119 601 37     SPACE eurjchem-119 601 38 4060‐4069 4060‐4069 NUM eurjchem-119 601 39 . . PUNCT eurjchem-119 601 40     SPACE eurjchem-119 602 1 [ [ X eurjchem-119 602 2 25 25 NUM eurjchem-119 602 3 ] ] PUNCT eurjchem-119 602 4 . . PUNCT eurjchem-119 603 1 ziegler ziegler PROPN eurjchem-119 603 2 , , PUNCT eurjchem-119 603 3     SPACE eurjchem-119 603 4 t. t. PROPN eurjchem-119 603 5 ; ; PUNCT eurjchem-119 603 6     SPACE eurjchem-119 603 7 rauk rauk NOUN eurjchem-119 603 8 , , PUNCT eurjchem-119 603 9     SPACE eurjchem-119 603 10 a. a. NOUN eurjchem-119 603 11 ; ; PUNCT eurjchem-119 603 12     SPACE eurjchem-119 603 13 baerends baerend NOUN eurjchem-119 603 14 , , PUNCT eurjchem-119 603 15     SPACE eurjchem-119 603 16 e. e. PROPN eurjchem-119 603 17     SPACE eurjchem-119 603 18 j. j. PROPN eurjchem-119 603 19     SPACE eurjchem-119 603 20 theor theor PROPN eurjchem-119 603 21 . . PUNCT eurjchem-119 603 22     SPACE eurjchem-119 603 23 chim chim PROPN eurjchem-119 603 24 . . PUNCT eurjchem-119 603 25     SPACE eurjchem-119 604 1 acta acta PROPN eurjchem-119 604 2     SPACE eurjchem-119 604 3 1977 1977 NUM eurjchem-119 604 4 , , PUNCT eurjchem-119 604 5     SPACE eurjchem-119 604 6 43 43 NUM eurjchem-119 604 7 , , PUNCT eurjchem-119 604 8     SPACE eurjchem-119 604 9 261‐ 261‐ NUM eurjchem-119 604 10 271 271 NUM eurjchem-119 604 11 . . PUNCT eurjchem-119 604 12     SPACE eurjchem-119 605 1 [ [ X eurjchem-119 605 2 26 26 NUM eurjchem-119 605 3 ] ] PUNCT eurjchem-119 605 4 . . PUNCT eurjchem-119 606 1 billeter billeter PROPN eurjchem-119 606 2 , , PUNCT eurjchem-119 606 3     SPACE eurjchem-119 606 4 s. s. PROPN eurjchem-119 606 5     SPACE eurjchem-119 606 6 r. r. PROPN eurjchem-119 606 7 ; ; PUNCT eurjchem-119 606 8     SPACE eurjchem-119 606 9 egli egli NOUN eurjchem-119 606 10 , , PUNCT eurjchem-119 606 11     SPACE eurjchem-119 606 12 d. d. PROPN eurjchem-119 606 13     SPACE eurjchem-119 606 14 j. j. PROPN eurjchem-119 606 15     SPACE eurjchem-119 606 16 chem chem NOUN eurjchem-119 606 17 . . PUNCT eurjchem-119 606 18     SPACE eurjchem-119 606 19 phys phy NOUN eurjchem-119 606 20 . . PUNCT eurjchem-119 606 21     SPACE eurjchem-119 607 1 2006 2006 NUM eurjchem-119 607 2 , , PUNCT eurjchem-119 607 3     SPACE eurjchem-119 607 4 125 125 NUM eurjchem-119 607 5 , , PUNCT eurjchem-119 607 6     SPACE eurjchem-119 607 7 224103(18 224103(18 NUM eurjchem-119 607 8 ) ) PUNCT eurjchem-119 607 9 . . PUNCT eurjchem-119 607 10     SPACE eurjchem-119 608 1 [ [ X eurjchem-119 608 2 27 27 NUM eurjchem-119 608 3 ] ] PUNCT eurjchem-119 608 4 . . PUNCT eurjchem-119 609 1 doltsinis doltsinis PROPN eurjchem-119 609 2 , , PUNCT eurjchem-119 609 3     SPACE eurjchem-119 609 4 n. n. PROPN eurjchem-119 609 5     SPACE eurjchem-119 609 6 l. l. PROPN eurjchem-119 609 7 ; ; PUNCT eurjchem-119 609 8     SPACE eurjchem-119 609 9 marx marx PROPN eurjchem-119 609 10 , , PUNCT eurjchem-119 609 11     SPACE eurjchem-119 609 12 d. d. PROPN eurjchem-119 609 13     SPACE eurjchem-119 609 14 phys phy NOUN eurjchem-119 609 15 . . PUNCT eurjchem-119 609 16     SPACE eurjchem-119 609 17 rev rev VERB eurjchem-119 609 18 . . PROPN eurjchem-119 609 19     SPACE eurjchem-119 609 20 lett lett PROPN eurjchem-119 609 21 . . PUNCT eurjchem-119 609 22     SPACE eurjchem-119 610 1 2002 2002 NUM eurjchem-119 610 2 , , PUNCT eurjchem-119 610 3     SPACE eurjchem-119 610 4 88 88 NUM eurjchem-119 610 5 , , PUNCT eurjchem-119 610 6     SPACE eurjchem-119 610 7 166402‐4 166402‐4 NUM eurjchem-119 610 8 . . PUNCT eurjchem-119 610 9     SPACE eurjchem-119 611 1 [ [ X eurjchem-119 611 2 28 28 NUM eurjchem-119 611 3 ] ] PUNCT eurjchem-119 611 4 . . PUNCT eurjchem-119 611 5 runge runge NOUN eurjchem-119 611 6 , , PUNCT eurjchem-119 611 7     SPACE eurjchem-119 611 8 e. e. PROPN eurjchem-119 611 9 ; ; PUNCT eurjchem-119 611 10     SPACE eurjchem-119 611 11 gross gross ADJ eurjchem-119 611 12 , , PUNCT eurjchem-119 611 13     SPACE eurjchem-119 611 14 e. e. PROPN eurjchem-119 611 15     SPACE eurjchem-119 611 16 k. k. PROPN eurjchem-119 611 17     SPACE eurjchem-119 611 18 u. u. PROPN eurjchem-119 611 19     SPACE eurjchem-119 611 20 phys phy NOUN eurjchem-119 611 21 . . PUNCT eurjchem-119 611 22     SPACE eurjchem-119 611 23 rev rev VERB eurjchem-119 611 24 . . PROPN eurjchem-119 611 25     SPACE eurjchem-119 611 26 lett lett PROPN eurjchem-119 611 27 . . PUNCT eurjchem-119 611 28     SPACE eurjchem-119 611 29 1984 1984 NUM eurjchem-119 611 30 , , PUNCT eurjchem-119 611 31     SPACE eurjchem-119 611 32 52 52 NUM eurjchem-119 611 33 , , PUNCT eurjchem-119 611 34     SPACE eurjchem-119 611 35 997‐1000 997‐1000 NUM eurjchem-119 611 36 . . PUNCT eurjchem-119 611 37     SPACE eurjchem-119 612 1 [ [ X eurjchem-119 612 2 29 29 NUM eurjchem-119 612 3 ] ] PUNCT eurjchem-119 612 4 . . PUNCT eurjchem-119 613 1 levine levine PROPN eurjchem-119 613 2 , , PUNCT eurjchem-119 613 3     SPACE eurjchem-119 613 4 b. b. PROPN eurjchem-119 613 5     SPACE eurjchem-119 613 6 g. g. PROPN eurjchem-119 613 7 ; ; PUNCT eurjchem-119 613 8     SPACE eurjchem-119 613 9 ko ko PROPN eurjchem-119 613 10 , , PUNCT eurjchem-119 613 11     SPACE eurjchem-119 613 12 c. c. NOUN eurjchem-119 613 13 ; ; PUNCT eurjchem-119 613 14     SPACE eurjchem-119 613 15 quenneville quenneville NOUN eurjchem-119 613 16 , , PUNCT eurjchem-119 613 17     SPACE eurjchem-119 613 18 j. j. PROPN eurjchem-119 613 19 ; ; PUNCT eurjchem-119 613 20     SPACE eurjchem-119 613 21 martinez martinez PROPN eurjchem-119 613 22 , , PUNCT eurjchem-119 613 23     SPACE eurjchem-119 613 24 t. t. PROPN eurjchem-119 613 25     SPACE eurjchem-119 613 26 j. j. PROPN eurjchem-119 613 27     SPACE eurjchem-119 613 28 mol mol PROPN eurjchem-119 613 29 . . PUNCT eurjchem-119 613 30     SPACE eurjchem-119 613 31 phys phy NOUN eurjchem-119 613 32 . . PUNCT eurjchem-119 613 33     SPACE eurjchem-119 613 34 2006 2006 NUM eurjchem-119 613 35 , , PUNCT eurjchem-119 613 36     SPACE eurjchem-119 613 37 104 104 NUM eurjchem-119 613 38 , , PUNCT eurjchem-119 613 39     SPACE eurjchem-119 613 40 1039‐1051 1039‐1051 NUM eurjchem-119 613 41 . . PUNCT eurjchem-119 613 42     SPACE eurjchem-119 614 1 [ [ X eurjchem-119 614 2 30 30 NUM eurjchem-119 614 3 ] ] PUNCT eurjchem-119 614 4 . . PUNCT eurjchem-119 615 1 mikhailov mikhailov PROPN eurjchem-119 615 2 , , PUNCT eurjchem-119 615 3     SPACE eurjchem-119 615 4 i. i. NOUN eurjchem-119 615 5     SPACE eurjchem-119 615 6 a. a. NOUN eurjchem-119 615 7 ; ; PUNCT eurjchem-119 615 8     SPACE eurjchem-119 615 9 belfield belfield PROPN eurjchem-119 615 10 , , PUNCT eurjchem-119 615 11     SPACE eurjchem-119 615 12 k. k. PROPN eurjchem-119 615 13     SPACE eurjchem-119 615 14 d. d. PROPN eurjchem-119 615 15 ; ; PUNCT eurjchem-119 615 16     SPACE eurjchem-119 615 17 masunov masunov NOUN eurjchem-119 615 18 , , PUNCT eurjchem-119 615 19     SPACE eurjchem-119 615 20 a. a. NOUN eurjchem-119 615 21     SPACE eurjchem-119 615 22 e. e. PROPN eurjchem-119 615 23     SPACE eurjchem-119 615 24 j. j. PROPN eurjchem-119 615 25     SPACE eurjchem-119 615 26 phys phy NOUN eurjchem-119 615 27 . . PUNCT eurjchem-119 615 28     SPACE eurjchem-119 615 29 chem chem NOUN eurjchem-119 615 30 . . PUNCT eurjchem-119 615 31     SPACE eurjchem-119 616 1 a a DET eurjchem-119 616 2     SPACE eurjchem-119 616 3 2009 2009 NUM eurjchem-119 616 4 , , PUNCT eurjchem-119 616 5     SPACE eurjchem-119 616 6 113 113 NUM eurjchem-119 616 7 , , PUNCT eurjchem-119 616 8     SPACE eurjchem-119 616 9 7080‐7089 7080‐7089 NOUN eurjchem-119 616 10 . . PUNCT eurjchem-119 616 11     SPACE eurjchem-119 617 1 [ [ X eurjchem-119 617 2 31 31 NUM eurjchem-119 617 3 ] ] PUNCT eurjchem-119 617 4 . . PUNCT eurjchem-119 618 1 kohn kohn PROPN eurjchem-119 618 2 , , PUNCT eurjchem-119 618 3     SPACE eurjchem-119 618 4 w. w. PROPN eurjchem-119 618 5 ; ; PUNCT eurjchem-119 618 6     SPACE eurjchem-119 618 7 sham sham PROPN eurjchem-119 618 8 , , PUNCT eurjchem-119 618 9     SPACE eurjchem-119 618 10 l. l. PROPN eurjchem-119 618 11     SPACE eurjchem-119 618 12 j. j. PROPN eurjchem-119 618 13     SPACE eurjchem-119 618 14 phys phy NOUN eurjchem-119 618 15 . . PUNCT eurjchem-119 618 16     SPACE eurjchem-119 618 17 rev rev VERB eurjchem-119 618 18 . . PUNCT eurjchem-119 618 19     SPACE eurjchem-119 618 20 1965 1965 NUM eurjchem-119 618 21 , , PUNCT eurjchem-119 618 22     SPACE eurjchem-119 618 23 140 140 NUM eurjchem-119 618 24 , , PUNCT eurjchem-119 618 25     SPACE eurjchem-119 618 26 a1133‐a1138 a1133‐a1138 PROPN eurjchem-119 618 27 . . PUNCT eurjchem-119 618 28     SPACE eurjchem-119 619 1 [ [ X eurjchem-119 619 2 32 32 NUM eurjchem-119 619 3 ] ] PUNCT eurjchem-119 619 4 . . PUNCT eurjchem-119 620 1 adamo adamo PROPN eurjchem-119 620 2 , , PUNCT eurjchem-119 620 3     SPACE eurjchem-119 620 4 c. c. NOUN eurjchem-119 620 5 ; ; PUNCT eurjchem-119 620 6     SPACE eurjchem-119 620 7 di di NOUN eurjchem-119 620 8     SPACE eurjchem-119 620 9 matteo matteo PROPN eurjchem-119 620 10 , , PUNCT eurjchem-119 620 11     SPACE eurjchem-119 620 12 a. a. NOUN eurjchem-119 620 13 ; ; PUNCT eurjchem-119 620 14     SPACE eurjchem-119 620 15 barone barone PROPN eurjchem-119 620 16 , , PUNCT eurjchem-119 620 17     SPACE eurjchem-119 620 18 v. v. CCONJ eurjchem-119 620 19     SPACE eurjchem-119 620 20 adv adv PROPN eurjchem-119 620 21 . . PUNCT eurjchem-119 620 22     SPACE eurjchem-119 620 23 quantum quantum NOUN eurjchem-119 620 24     SPACE eurjchem-119 620 25 chem chem NOUN eurjchem-119 620 26 . . PUNCT eurjchem-119 620 27     SPACE eurjchem-119 620 28 2000 2000 NUM eurjchem-119 620 29 , , PUNCT eurjchem-119 620 30     SPACE eurjchem-119 620 31 36 36 NUM eurjchem-119 620 32 , , PUNCT eurjchem-119 620 33     SPACE eurjchem-119 620 34 45‐ 45‐ NUM eurjchem-119 620 35 75 75 NUM eurjchem-119 620 36 . . PUNCT eurjchem-119 620 37     SPACE eurjchem-119 621 1 [ [ X eurjchem-119 621 2 33 33 NUM eurjchem-119 621 3 ] ] PUNCT eurjchem-119 621 4 . . PUNCT eurjchem-119 622 1 gritsenko gritsenko PROPN eurjchem-119 622 2 , , PUNCT eurjchem-119 622 3     SPACE eurjchem-119 622 4 o. o. PROPN eurjchem-119 622 5     SPACE eurjchem-119 623 1 v. v. PROPN eurjchem-119 623 2 ; ; PUNCT eurjchem-119 623 3     SPACE eurjchem-119 623 4 baerends baerend NOUN eurjchem-119 623 5 , , PUNCT eurjchem-119 623 6     SPACE eurjchem-119 623 7 e. e. PROPN eurjchem-119 623 8     SPACE eurjchem-119 623 9 j. j. PROPN eurjchem-119 623 10     SPACE eurjchem-119 623 11 theor theor PROPN eurjchem-119 623 12 . . PUNCT eurjchem-119 623 13     SPACE eurjchem-119 623 14 chem chem NOUN eurjchem-119 623 15 . . PUNCT eurjchem-119 623 16     SPACE eurjchem-119 623 17 acc acc PROPN eurjchem-119 623 18 . . PROPN eurjchem-119 623 19     SPACE eurjchem-119 623 20 1997 1997 NUM eurjchem-119 623 21 , , PUNCT eurjchem-119 623 22     SPACE eurjchem-119 623 23 96 96 NUM eurjchem-119 623 24 , , PUNCT eurjchem-119 623 25     SPACE eurjchem-119 623 26 44‐50 44‐50 NUM eurjchem-119 623 27 . . PUNCT eurjchem-119 623 28     SPACE eurjchem-119 624 1 [ [ X eurjchem-119 624 2 34 34 NUM eurjchem-119 624 3 ] ] PUNCT eurjchem-119 624 4 . . PUNCT eurjchem-119 624 5 takeda takeda PROPN eurjchem-119 624 6 , , PUNCT eurjchem-119 624 7     SPACE eurjchem-119 624 8 r. r. PROPN eurjchem-119 624 9 ; ; PUNCT eurjchem-119 624 10     SPACE eurjchem-119 624 11 yamanaka yamanaka PROPN eurjchem-119 624 12 , , PUNCT eurjchem-119 624 13     SPACE eurjchem-119 624 14 s. s. PROPN eurjchem-119 624 15 ; ; PUNCT eurjchem-119 624 16     SPACE eurjchem-119 624 17 yamaguchi yamaguchi PROPN eurjchem-119 624 18 , , PUNCT eurjchem-119 624 19     SPACE eurjchem-119 624 20 k. k. PROPN eurjchem-119 624 21     SPACE eurjchem-119 624 22 int int NOUN eurjchem-119 624 23 . . PUNCT eurjchem-119 624 24     SPACE eurjchem-119 624 25 j. j. PROPN eurjchem-119 624 26     SPACE eurjchem-119 624 27 quantum quantum NOUN eurjchem-119 624 28     SPACE eurjchem-119 624 29 chem chem NOUN eurjchem-119 624 30     SPACE eurjchem-119 624 31 2005 2005 NUM eurjchem-119 624 32 , , PUNCT eurjchem-119 624 33     SPACE eurjchem-119 624 34 101 101 NUM eurjchem-119 624 35 , , PUNCT eurjchem-119 624 36     SPACE eurjchem-119 624 37 658‐665 658‐665 NUM eurjchem-119 624 38 . . PUNCT eurjchem-119 624 39     SPACE eurjchem-119 625 1 [ [ X eurjchem-119 625 2 35 35 NUM eurjchem-119 625 3 ] ] PUNCT eurjchem-119 625 4 . . PUNCT eurjchem-119 626 1 becke becke NOUN eurjchem-119 626 2 , , PUNCT eurjchem-119 626 3     SPACE eurjchem-119 626 4 a. a. NOUN eurjchem-119 626 5     SPACE eurjchem-119 626 6 d. d. PROPN eurjchem-119 626 7     SPACE eurjchem-119 626 8 j. j. PROPN eurjchem-119 626 9     SPACE eurjchem-119 626 10 chem chem NOUN eurjchem-119 626 11 . . PUNCT eurjchem-119 626 12     SPACE eurjchem-119 626 13 phys phy NOUN eurjchem-119 626 14 . . PUNCT eurjchem-119 626 15     SPACE eurjchem-119 626 16 1997 1997 NUM eurjchem-119 626 17 , , PUNCT eurjchem-119 626 18     SPACE eurjchem-119 626 19 107 107 NUM eurjchem-119 626 20 , , PUNCT eurjchem-119 626 21     SPACE eurjchem-119 626 22 8554‐8560 8554‐8560 NUM eurjchem-119 626 23 . . PUNCT eurjchem-119 626 24     SPACE eurjchem-119 627 1 [ [ X eurjchem-119 627 2 36 36 NUM eurjchem-119 627 3 ] ] PUNCT eurjchem-119 627 4 . . PUNCT eurjchem-119 627 5 grimme grimme PROPN eurjchem-119 627 6 , , PUNCT eurjchem-119 627 7     SPACE eurjchem-119 627 8 s. s. PROPN eurjchem-119 627 9 ; ; PUNCT eurjchem-119 627 10     SPACE eurjchem-119 627 11 waletzke waletzke NOUN eurjchem-119 627 12 , , PUNCT eurjchem-119 627 13     SPACE eurjchem-119 627 14 m. m. NOUN eurjchem-119 627 15     SPACE eurjchem-119 627 16 j. j. PROPN eurjchem-119 627 17     SPACE eurjchem-119 627 18 chem chem NOUN eurjchem-119 627 19 . . PUNCT eurjchem-119 627 20     SPACE eurjchem-119 628 1 phys phy NOUN eurjchem-119 628 2 . . PUNCT eurjchem-119 628 3     SPACE eurjchem-119 628 4 1999 1999 NUM eurjchem-119 628 5 , , PUNCT eurjchem-119 628 6     SPACE eurjchem-119 628 7 111 111 NUM eurjchem-119 628 8 , , PUNCT eurjchem-119 628 9     SPACE eurjchem-119 628 10 5645‐5655 5645‐5655 NOUN eurjchem-119 628 11 . . PUNCT eurjchem-119 628 12     SPACE eurjchem-119 629 1 [ [ X eurjchem-119 629 2 37 37 NUM eurjchem-119 629 3 ] ] PUNCT eurjchem-119 629 4 . . PUNCT eurjchem-119 630 1 gimme gimme PROPN eurjchem-119 630 2 , , PUNCT eurjchem-119 630 3     SPACE eurjchem-119 630 4 s. s. PROPN eurjchem-119 630 5     SPACE eurjchem-119 630 6 j. j. PROPN eurjchem-119 630 7     SPACE eurjchem-119 630 8 chem chem NOUN eurjchem-119 630 9 . . PUNCT eurjchem-119 630 10     SPACE eurjchem-119 630 11 phys phy NOUN eurjchem-119 630 12 . . PUNCT eurjchem-119 630 13     SPACE eurjchem-119 630 14 2006 2006 NUM eurjchem-119 630 15 , , PUNCT eurjchem-119 630 16     SPACE eurjchem-119 630 17 124 124 NUM eurjchem-119 630 18 , , PUNCT eurjchem-119 630 19     SPACE eurjchem-119 630 20 034108(16 034108(16 NUM eurjchem-119 630 21 ) ) PUNCT eurjchem-119 630 22 . . PUNCT eurjchem-119 630 23     SPACE eurjchem-119 631 1 [ [ X eurjchem-119 631 2 38 38 NUM eurjchem-119 631 3 ] ] PUNCT eurjchem-119 631 4 . . PUNCT eurjchem-119 632 1 yamanaka yamanaka PROPN eurjchem-119 632 2 , , PUNCT eurjchem-119 632 3     SPACE eurjchem-119 632 4 s. s. PROPN eurjchem-119 632 5 ; ; PUNCT eurjchem-119 632 6     SPACE eurjchem-119 632 7 nakata nakata NOUN eurjchem-119 632 8 , , PUNCT eurjchem-119 632 9     SPACE eurjchem-119 632 10 k. k. PROPN eurjchem-119 632 11 ; ; PUNCT eurjchem-119 632 12     SPACE eurjchem-119 632 13 takada takada NOUN eurjchem-119 632 14 , , PUNCT eurjchem-119 632 15     SPACE eurjchem-119 632 16 t. t. PROPN eurjchem-119 632 17 ; ; PUNCT eurjchem-119 632 18     SPACE eurjchem-119 632 19 kusakabe kusakabe NOUN eurjchem-119 632 20 , , PUNCT eurjchem-119 632 21     SPACE eurjchem-119 632 22 k. k. PROPN eurjchem-119 632 23 ; ; PUNCT eurjchem-119 632 24     SPACE eurjchem-119 632 25 ugaide ugaide ADV eurjchem-119 632 26 , , PUNCT eurjchem-119 632 27     SPACE eurjchem-119 632 28 j. j. PROPN eurjchem-119 632 29     SPACE eurjchem-119 632 30 m. m. NOUN eurjchem-119 632 31 ; ; PUNCT eurjchem-119 632 32     SPACE eurjchem-119 632 33 yamaguchi yamaguchi PROPN eurjchem-119 632 34 , , PUNCT eurjchem-119 632 35     SPACE eurjchem-119 632 36 k. k. PROPN eurjchem-119 632 37     SPACE eurjchem-119 632 38 chem chem NOUN eurjchem-119 632 39 . . PUNCT eurjchem-119 632 40     SPACE eurjchem-119 632 41 lett lett PROPN eurjchem-119 632 42 . . PUNCT eurjchem-119 632 43     SPACE eurjchem-119 632 44 2006 2006 NUM eurjchem-119 632 45 , , PUNCT eurjchem-119 632 46     SPACE eurjchem-119 632 47 35 35 NUM eurjchem-119 632 48 , , PUNCT eurjchem-119 632 49     SPACE eurjchem-119 632 50 242‐247 242‐247 NUM eurjchem-119 632 51 . . PUNCT eurjchem-119 632 52     SPACE eurjchem-119 633 1 [ [ X eurjchem-119 633 2 39 39 NUM eurjchem-119 633 3 ] ] PUNCT eurjchem-119 633 4 . . PUNCT eurjchem-119 634 1 gutle gutle PROPN eurjchem-119 634 2 , , PUNCT eurjchem-119 634 3     SPACE eurjchem-119 634 4 c. c. NOUN eurjchem-119 634 5 ; ; PUNCT eurjchem-119 634 6     SPACE eurjchem-119 634 7 savin savin NOUN eurjchem-119 634 8 , , PUNCT eurjchem-119 634 9     SPACE eurjchem-119 634 10 a. a. NOUN eurjchem-119 634 11     SPACE eurjchem-119 634 12 phys phy NOUN eurjchem-119 634 13 . . PUNCT eurjchem-119 634 14     SPACE eurjchem-119 634 15 rev rev VERB eurjchem-119 634 16 . . PUNCT eurjchem-119 634 17     SPACE eurjchem-119 635 1 a a PRON eurjchem-119 635 2 : : PUNCT eurjchem-119 635 3     SPACE eurjchem-119 635 4 at at ADP eurjchem-119 635 5 . . PUNCT eurjchem-119 635 6     SPACE eurjchem-119 635 7 mol mol PROPN eurjchem-119 635 8 . . PUNCT eurjchem-119 635 9     SPACE eurjchem-119 635 10 opt opt PROPN eurjchem-119 635 11 . . PUNCT eurjchem-119 635 12     SPACE eurjchem-119 635 13 phys phy NOUN eurjchem-119 635 14 . . PUNCT eurjchem-119 635 15     SPACE eurjchem-119 635 16 2007 2007 NUM eurjchem-119 635 17 , , PUNCT eurjchem-119 635 18     SPACE eurjchem-119 635 19 75 75 NUM eurjchem-119 635 20 , , PUNCT eurjchem-119 635 21     SPACE eurjchem-119 635 22 032519‐17 032519‐17 NOUN eurjchem-119 635 23 . . PUNCT eurjchem-119 635 24     SPACE eurjchem-119 636 1 [ [ X eurjchem-119 636 2 40 40 NUM eurjchem-119 636 3 ] ] PUNCT eurjchem-119 636 4 . . PUNCT eurjchem-119 636 5 langhoff langhoff PROPN eurjchem-119 636 6 , , PUNCT eurjchem-119 636 7     SPACE eurjchem-119 636 8 p. p. NOUN eurjchem-119 636 9     SPACE eurjchem-119 636 10 w. w. PROPN eurjchem-119 636 11 ; ; PUNCT eurjchem-119 636 12     SPACE eurjchem-119 636 13 epstein epstein NOUN eurjchem-119 636 14 , , PUNCT eurjchem-119 636 15     SPACE eurjchem-119 636 16 s. s. PROPN eurjchem-119 636 17     SPACE eurjchem-119 636 18 t. t. PROPN eurjchem-119 636 19 ; ; PUNCT eurjchem-119 636 20     SPACE eurjchem-119 636 21 karplus karplus ADJ eurjchem-119 636 22 , , PUNCT eurjchem-119 636 23     SPACE eurjchem-119 636 24 m. m. NOUN eurjchem-119 636 25     SPACE eurjchem-119 636 26 rev rev PROPN eurjchem-119 636 27 . . PUNCT eurjchem-119 636 28     SPACE eurjchem-119 636 29 mod mod PROPN eurjchem-119 636 30 . . PUNCT eurjchem-119 636 31     SPACE eurjchem-119 636 32 phys phy NOUN eurjchem-119 636 33 . . PUNCT eurjchem-119 636 34     SPACE eurjchem-119 637 1 1972 1972 NUM eurjchem-119 637 2 , , PUNCT eurjchem-119 637 3     SPACE eurjchem-119 637 4 44 44 NUM eurjchem-119 637 5 , , PUNCT eurjchem-119 637 6     SPACE eurjchem-119 637 7 602‐644 602‐644 PROPN eurjchem-119 637 8 . . PUNCT eurjchem-119 637 9     SPACE eurjchem-119 638 1 [ [ X eurjchem-119 638 2 41 41 NUM eurjchem-119 638 3 ] ] PUNCT eurjchem-119 638 4 . . PUNCT eurjchem-119 639 1 hansen hansen PROPN eurjchem-119 639 2 , , PUNCT eurjchem-119 639 3     SPACE eurjchem-119 639 4 a. a. NOUN eurjchem-119 639 5     SPACE eurjchem-119 639 6 e. e. PROPN eurjchem-119 639 7 ; ; PUNCT eurjchem-119 639 8     SPACE eurjchem-119 639 9 bouman bouman ADJ eurjchem-119 639 10 , , PUNCT eurjchem-119 639 11     SPACE eurjchem-119 639 12 t. t. PROPN eurjchem-119 639 13     SPACE eurjchem-119 639 14 d. d. PROPN eurjchem-119 639 15     SPACE eurjchem-119 639 16 mol mol PROPN eurjchem-119 639 17 . . PUNCT eurjchem-119 639 18     SPACE eurjchem-119 639 19 phys phy NOUN eurjchem-119 639 20 . . PUNCT eurjchem-119 639 21     SPACE eurjchem-119 639 22 1979 1979 NUM eurjchem-119 639 23 , , PUNCT eurjchem-119 639 24     SPACE eurjchem-119 639 25 37 37 NUM eurjchem-119 639 26 , , PUNCT eurjchem-119 639 27     SPACE eurjchem-119 639 28 1713‐1724 1713‐1724 NUM eurjchem-119 639 29 . . PUNCT eurjchem-119 639 30     SPACE eurjchem-119 640 1 [ [ X eurjchem-119 640 2 42 42 NUM eurjchem-119 640 3 ] ] PUNCT eurjchem-119 640 4 . . PUNCT eurjchem-119 641 1 casida casida PROPN eurjchem-119 641 2 , , PUNCT eurjchem-119 641 3     SPACE eurjchem-119 641 4 m. m. NOUN eurjchem-119 641 5     SPACE eurjchem-119 641 6 e. e. PROPN eurjchem-119 641 7     SPACE eurjchem-119 641 8 recent recent ADJ eurjchem-119 641 9     SPACE eurjchem-119 641 10 advances advance NOUN eurjchem-119 641 11     SPACE eurjchem-119 641 12 in in ADP eurjchem-119 641 13     SPACE eurjchem-119 641 14 density­functional density­functional ADJ eurjchem-119 641 15     SPACE eurjchem-119 641 16 methods method NOUN eurjchem-119 641 17 ; ; PUNCT eurjchem-119 641 18     SPACE eurjchem-119 641 19 chong chong PROPN eurjchem-119 641 20 , , PUNCT eurjchem-119 641 21     SPACE eurjchem-119 641 22 d. d. PROPN eurjchem-119 641 23     SPACE eurjchem-119 641 24 a. a. NOUN eurjchem-119 641 25 , , PUNCT eurjchem-119 641 26     SPACE eurjchem-119 641 27 ed ed NOUN eurjchem-119 641 28 . . PUNCT eurjchem-119 641 29     SPACE eurjchem-119 641 30 1995 1995 NUM eurjchem-119 641 31 ; ; PUNCT eurjchem-119 641 32     SPACE eurjchem-119 641 33 vol vol NOUN eurjchem-119 641 34 . . PUNCT eurjchem-119 641 35     SPACE eurjchem-119 642 1 3 3 NUM eurjchem-119 642 2     SPACE eurjchem-119 642 3 of of ADP eurjchem-119 642 4     SPACE eurjchem-119 642 5 part part NOUN eurjchem-119 642 6     SPACE eurjchem-119 642 7 i. i. NOUN eurjchem-119 642 8     SPACE eurjchem-119 643 1 [ [ X eurjchem-119 643 2 43 43 NUM eurjchem-119 643 3 ] ] PUNCT eurjchem-119 643 4 . . PUNCT eurjchem-119 644 1 stratmann stratmann PROPN eurjchem-119 644 2 , , PUNCT eurjchem-119 644 3     SPACE eurjchem-119 644 4 r. r. PROPN eurjchem-119 644 5     SPACE eurjchem-119 644 6 e. e. PROPN eurjchem-119 644 7 ; ; PUNCT eurjchem-119 644 8     SPACE eurjchem-119 644 9 scuseria scuseria PROPN eurjchem-119 644 10 , , PUNCT eurjchem-119 644 11     SPACE eurjchem-119 644 12 g. g. PROPN eurjchem-119 644 13     SPACE eurjchem-119 644 14 e. e. PROPN eurjchem-119 644 15 ; ; PUNCT eurjchem-119 644 16     SPACE eurjchem-119 644 17 frisch frisch VERB eurjchem-119 644 18 , , PUNCT eurjchem-119 644 19     SPACE eurjchem-119 644 20 m. m. NOUN eurjchem-119 644 21     SPACE eurjchem-119 644 22 j. j. PROPN eurjchem-119 644 23     SPACE eurjchem-119 644 24 j. j. PROPN eurjchem-119 644 25     SPACE eurjchem-119 644 26 chem chem NOUN eurjchem-119 644 27 . . PUNCT eurjchem-119 644 28     SPACE eurjchem-119 645 1 phys phy NOUN eurjchem-119 645 2 . . PUNCT eurjchem-119 645 3     SPACE eurjchem-119 645 4 1998 1998 NUM eurjchem-119 645 5 , , PUNCT eurjchem-119 645 6     SPACE eurjchem-119 645 7 109 109 NUM eurjchem-119 645 8 , , PUNCT eurjchem-119 645 9     SPACE eurjchem-119 645 10 8218‐8224 8218‐8224 NUM eurjchem-119 645 11 . . PUNCT eurjchem-119 645 12     SPACE eurjchem-119 646 1 [ [ X eurjchem-119 646 2 44 44 NUM eurjchem-119 646 3 ] ] PUNCT eurjchem-119 646 4 . . PUNCT eurjchem-119 647 1 dunning dun VERB eurjchem-119 647 2 , , PUNCT eurjchem-119 647 3     SPACE eurjchem-119 647 4 t. t. PROPN eurjchem-119 647 5     SPACE eurjchem-119 647 6 h. h. PROPN eurjchem-119 647 7 ; ; PUNCT eurjchem-119 647 8     SPACE eurjchem-119 647 9 mckoy mckoy VERB eurjchem-119 647 10 , , PUNCT eurjchem-119 647 11     SPACE eurjchem-119 648 1 v. v. ADP eurjchem-119 648 2     SPACE eurjchem-119 648 3 j. j. PROPN eurjchem-119 648 4     SPACE eurjchem-119 648 5 chem chem NOUN eurjchem-119 648 6 . . PUNCT eurjchem-119 648 7     SPACE eurjchem-119 649 1 phys phy NOUN eurjchem-119 649 2 . . PUNCT eurjchem-119 649 3     SPACE eurjchem-119 649 4 1967 1967 NUM eurjchem-119 649 5 , , PUNCT eurjchem-119 649 6     SPACE eurjchem-119 649 7 47 47 NUM eurjchem-119 649 8 , , PUNCT eurjchem-119 649 9     SPACE eurjchem-119 649 10 1735‐1747 1735‐1747 NUM eurjchem-119 649 11 . . PUNCT eurjchem-119 649 12     SPACE eurjchem-119 650 1 [ [ X eurjchem-119 650 2 45 45 NUM eurjchem-119 650 3 ] ] PUNCT eurjchem-119 650 4 . . PUNCT eurjchem-119 651 1 hirata hirata PROPN eurjchem-119 651 2 , , PUNCT eurjchem-119 651 3     SPACE eurjchem-119 651 4 s. s. PROPN eurjchem-119 651 5 ; ; PUNCT eurjchem-119 651 6     SPACE eurjchem-119 651 7 head‐gordon head‐gordon PROPN eurjchem-119 651 8 , , PUNCT eurjchem-119 651 9     SPACE eurjchem-119 651 10 m. m. NOUN eurjchem-119 651 11     SPACE eurjchem-119 651 12 chem chem NOUN eurjchem-119 651 13 . . PUNCT eurjchem-119 651 14     SPACE eurjchem-119 652 1 phys phy NOUN eurjchem-119 652 2 . . PUNCT eurjchem-119 652 3     SPACE eurjchem-119 652 4 lett lett PROPN eurjchem-119 652 5 . . PUNCT eurjchem-119 652 6     SPACE eurjchem-119 652 7 1999 1999 NUM eurjchem-119 652 8 , , PUNCT eurjchem-119 652 9     SPACE eurjchem-119 652 10 314 314 NUM eurjchem-119 652 11 , , PUNCT eurjchem-119 652 12     SPACE eurjchem-119 652 13 291‐299 291‐299 NUM eurjchem-119 652 14 . . PUNCT eurjchem-119 652 15     SPACE eurjchem-119 653 1 [ [ X eurjchem-119 653 2 46 46 NUM eurjchem-119 653 3 ] ] PUNCT eurjchem-119 653 4 . . PUNCT eurjchem-119 654 1 savin savin NOUN eurjchem-119 654 2 , , PUNCT eurjchem-119 654 3     SPACE eurjchem-119 654 4 a. a. NOUN eurjchem-119 654 5 ; ; PUNCT eurjchem-119 654 6     SPACE eurjchem-119 654 7 umrigar umrigar NOUN eurjchem-119 654 8 , , PUNCT eurjchem-119 654 9     SPACE eurjchem-119 654 10 c. c. PROPN eurjchem-119 654 11     SPACE eurjchem-119 654 12 j. j. PROPN eurjchem-119 654 13 ; ; PUNCT eurjchem-119 654 14     SPACE eurjchem-119 654 15 gonze gonze NOUN eurjchem-119 654 16 , , PUNCT eurjchem-119 654 17     SPACE eurjchem-119 654 18 x. x. NOUN eurjchem-119 654 19     SPACE eurjchem-119 654 20 chem chem NOUN eurjchem-119 654 21 . . PUNCT eurjchem-119 654 22     SPACE eurjchem-119 654 23 phys phy NOUN eurjchem-119 654 24 . . PUNCT eurjchem-119 654 25     SPACE eurjchem-119 654 26 lett lett PROPN eurjchem-119 654 27 . . PUNCT eurjchem-119 654 28     SPACE eurjchem-119 654 29 1998 1998 NUM eurjchem-119 654 30 , , PUNCT eurjchem-119 654 31     SPACE eurjchem-119 654 32 288 288 NUM eurjchem-119 654 33 , , PUNCT eurjchem-119 654 34     SPACE eurjchem-119 654 35 391‐395 391‐395 NUM eurjchem-119 654 36 . . PUNCT eurjchem-119 654 37     SPACE eurjchem-119 654 38 160 160 NUM eurjchem-119 654 39     SPACE eurjchem-119 654 40 masunov masunov NOUN eurjchem-119 654 41     SPACE eurjchem-119 654 42 and and CCONJ eurjchem-119 654 43     SPACE eurjchem-119 654 44 mikhailov mikhailov PROPN eurjchem-119 654 45     SPACE eurjchem-119 654 46 / / SYM eurjchem-119 654 47     SPACE eurjchem-119 654 48 european european ADJ eurjchem-119 654 49     SPACE eurjchem-119 654 50 journal journal NOUN eurjchem-119 654 51     SPACE eurjchem-119 654 52 of of ADP eurjchem-119 654 53     SPACE eurjchem-119 654 54 chemistry chemistry NOUN eurjchem-119 654 55     SPACE eurjchem-119 654 56 1 1 NUM eurjchem-119 654 57     SPACE eurjchem-119 654 58 ( ( PUNCT eurjchem-119 654 59 2 2 NUM eurjchem-119 654 60 ) ) PUNCT eurjchem-119 654 61     SPACE eurjchem-119 654 62 ( ( PUNCT eurjchem-119 654 63 2010 2010 NUM eurjchem-119 654 64 ) ) PUNCT eurjchem-119 654 65     SPACE eurjchem-119 654 66 142­161 142­161 NUM eurjchem-119 654 67         SPACE eurjchem-119 654 68 [ [ X eurjchem-119 654 69 47 47 NUM eurjchem-119 654 70 ] ] PUNCT eurjchem-119 654 71 . . PUNCT eurjchem-119 655 1 neugebauer neugebauer PROPN eurjchem-119 655 2 , , PUNCT eurjchem-119 655 3     SPACE eurjchem-119 655 4 j. j. PROPN eurjchem-119 655 5 ; ; PUNCT eurjchem-119 655 6     SPACE eurjchem-119 655 7 baerends baerend NOUN eurjchem-119 655 8 , , PUNCT eurjchem-119 655 9     SPACE eurjchem-119 655 10 e. e. PROPN eurjchem-119 655 11     SPACE eurjchem-119 655 12 j. j. PROPN eurjchem-119 655 13 ; ; PUNCT eurjchem-119 655 14     SPACE eurjchem-119 655 15 nooijen nooijen NOUN eurjchem-119 655 16 , , PUNCT eurjchem-119 655 17     SPACE eurjchem-119 655 18 m. m. NOUN eurjchem-119 655 19     SPACE eurjchem-119 655 20 j. j. PROPN eurjchem-119 655 21     SPACE eurjchem-119 655 22 chem chem NOUN eurjchem-119 655 23 . . PUNCT eurjchem-119 655 24     SPACE eurjchem-119 655 25 phys phy NOUN eurjchem-119 655 26 . . PUNCT eurjchem-119 655 27     SPACE eurjchem-119 655 28 2004 2004 NUM eurjchem-119 655 29 , , PUNCT eurjchem-119 655 30     SPACE eurjchem-119 655 31 121 121 NUM eurjchem-119 655 32 , , PUNCT eurjchem-119 655 33     SPACE eurjchem-119 655 34 6155‐6166 6155‐6166 NUM eurjchem-119 655 35 . . PUNCT eurjchem-119 655 36     SPACE eurjchem-119 656 1 [ [ X eurjchem-119 656 2 48 48 NUM eurjchem-119 656 3 ] ] PUNCT eurjchem-119 656 4 . . PUNCT eurjchem-119 657 1 hsu hsu PROPN eurjchem-119 657 2 , , PUNCT eurjchem-119 657 3     SPACE eurjchem-119 657 4 c. c. PROPN eurjchem-119 657 5     SPACE eurjchem-119 657 6 p. p. NOUN eurjchem-119 657 7 ; ; PUNCT eurjchem-119 657 8     SPACE eurjchem-119 657 9 hirata hirata NOUN eurjchem-119 657 10 , , PUNCT eurjchem-119 657 11     SPACE eurjchem-119 657 12 s. s. PROPN eurjchem-119 657 13 ; ; PUNCT eurjchem-119 657 14     SPACE eurjchem-119 657 15 head‐gordon head‐gordon PROPN eurjchem-119 657 16 , , PUNCT eurjchem-119 657 17     SPACE eurjchem-119 657 18 m. m. NOUN eurjchem-119 657 19     SPACE eurjchem-119 657 20 j. j. PROPN eurjchem-119 657 21     SPACE eurjchem-119 657 22 phys phy NOUN eurjchem-119 657 23 . . PUNCT eurjchem-119 657 24     SPACE eurjchem-119 657 25 chem chem NOUN eurjchem-119 657 26 . . PUNCT eurjchem-119 657 27     SPACE eurjchem-119 658 1 a a DET eurjchem-119 658 2     SPACE eurjchem-119 658 3 2001 2001 NUM eurjchem-119 658 4 , , PUNCT eurjchem-119 658 5     SPACE eurjchem-119 658 6 105 105 NUM eurjchem-119 658 7 , , PUNCT eurjchem-119 658 8     SPACE eurjchem-119 658 9 451‐ 451‐ NUM eurjchem-119 658 10 458 458 NUM eurjchem-119 658 11 . . PUNCT eurjchem-119 658 12     SPACE eurjchem-119 659 1 [ [ X eurjchem-119 659 2 49 49 NUM eurjchem-119 659 3 ] ] PUNCT eurjchem-119 659 4 . . PUNCT eurjchem-119 660 1 hirata hirata PROPN eurjchem-119 660 2 , , PUNCT eurjchem-119 660 3     SPACE eurjchem-119 660 4 s. s. PROPN eurjchem-119 660 5 ; ; PUNCT eurjchem-119 660 6     SPACE eurjchem-119 660 7 head‐gordon head‐gordon PROPN eurjchem-119 660 8 , , PUNCT eurjchem-119 660 9     SPACE eurjchem-119 660 10 m. m. NOUN eurjchem-119 660 11     SPACE eurjchem-119 660 12 chem chem NOUN eurjchem-119 660 13 . . PUNCT eurjchem-119 660 14     SPACE eurjchem-119 661 1 phys phy NOUN eurjchem-119 661 2 . . PUNCT eurjchem-119 661 3     SPACE eurjchem-119 661 4 lett lett PROPN eurjchem-119 661 5 . . PUNCT eurjchem-119 661 6     SPACE eurjchem-119 661 7 1999 1999 NUM eurjchem-119 661 8 , , PUNCT eurjchem-119 661 9     SPACE eurjchem-119 661 10 302 302 NUM eurjchem-119 661 11 , , PUNCT eurjchem-119 661 12     SPACE eurjchem-119 661 13 375‐382 375‐382 NUM eurjchem-119 661 14 . . PUNCT eurjchem-119 661 15     SPACE eurjchem-119 662 1 [ [ X eurjchem-119 662 2 50 50 NUM eurjchem-119 662 3 ] ] PUNCT eurjchem-119 662 4 . . PUNCT eurjchem-119 663 1 catalan catalan PROPN eurjchem-119 663 2 , , PUNCT eurjchem-119 663 3     SPACE eurjchem-119 663 4 j. j. PROPN eurjchem-119 663 5 ; ; PUNCT eurjchem-119 663 6     SPACE eurjchem-119 663 7 de de NOUN eurjchem-119 663 8     SPACE eurjchem-119 663 9 paz paz PROPN eurjchem-119 663 10 , , PUNCT eurjchem-119 663 11     SPACE eurjchem-119 663 12 j. j. PROPN eurjchem-119 663 13     SPACE eurjchem-119 663 14 l. l. PROPN eurjchem-119 663 15     SPACE eurjchem-119 663 16 g. g. PROPN eurjchem-119 663 17     SPACE eurjchem-119 663 18 j. j. PROPN eurjchem-119 663 19     SPACE eurjchem-119 663 20 chem chem NOUN eurjchem-119 663 21 . . PUNCT eurjchem-119 663 22     SPACE eurjchem-119 663 23 phys phy NOUN eurjchem-119 663 24 . . PUNCT eurjchem-119 663 25     SPACE eurjchem-119 663 26 2004 2004 NUM eurjchem-119 663 27 , , PUNCT eurjchem-119 663 28     SPACE eurjchem-119 663 29 120 120 NUM eurjchem-119 663 30 , , PUNCT eurjchem-119 663 31     SPACE eurjchem-119 663 32 1864‐1872 1864‐1872 NUM eurjchem-119 663 33 . . PUNCT eurjchem-119 663 34     SPACE eurjchem-119 664 1 [ [ X eurjchem-119 664 2 51 51 NUM eurjchem-119 664 3 ] ] PUNCT eurjchem-119 664 4 . . PUNCT eurjchem-119 665 1 starcke starcke PROPN eurjchem-119 665 2 , , PUNCT eurjchem-119 665 3     SPACE eurjchem-119 665 4 j. j. PROPN eurjchem-119 665 5     SPACE eurjchem-119 665 6 h. h. PROPN eurjchem-119 665 7 ; ; PUNCT eurjchem-119 665 8     SPACE eurjchem-119 665 9 wormit wormit NOUN eurjchem-119 665 10 , , PUNCT eurjchem-119 665 11     SPACE eurjchem-119 665 12 m. m. NOUN eurjchem-119 665 13 ; ; PUNCT eurjchem-119 665 14     SPACE eurjchem-119 665 15 schirmer schirmer PROPN eurjchem-119 665 16 , , PUNCT eurjchem-119 665 17     SPACE eurjchem-119 665 18 j. j. PROPN eurjchem-119 665 19 ; ; PUNCT eurjchem-119 665 20     SPACE eurjchem-119 665 21 dreuw dreuw ADJ eurjchem-119 665 22 , , PUNCT eurjchem-119 665 23     SPACE eurjchem-119 665 24 a. a. NOUN eurjchem-119 665 25     SPACE eurjchem-119 665 26 chem chem NOUN eurjchem-119 665 27 . . PUNCT eurjchem-119 665 28     SPACE eurjchem-119 666 1 phys phy NOUN eurjchem-119 666 2 . . PUNCT eurjchem-119 666 3     SPACE eurjchem-119 666 4 2006 2006 NUM eurjchem-119 666 5 , , PUNCT eurjchem-119 666 6     SPACE eurjchem-119 666 7 329 329 NUM eurjchem-119 666 8 , , PUNCT eurjchem-119 666 9     SPACE eurjchem-119 666 10 39‐49 39‐49 NUM eurjchem-119 666 11 . . PUNCT eurjchem-119 666 12     SPACE eurjchem-119 667 1 [ [ X eurjchem-119 667 2 52 52 NUM eurjchem-119 667 3 ] ] PUNCT eurjchem-119 667 4 . . PUNCT eurjchem-119 667 5 wanko wanko PROPN eurjchem-119 667 6 , , PUNCT eurjchem-119 667 7     SPACE eurjchem-119 667 8 m. m. NOUN eurjchem-119 667 9 ; ; PUNCT eurjchem-119 667 10     SPACE eurjchem-119 667 11 garavelli garavelli NOUN eurjchem-119 667 12 , , PUNCT eurjchem-119 667 13     SPACE eurjchem-119 667 14 m. m. NOUN eurjchem-119 667 15 ; ; PUNCT eurjchem-119 667 16     SPACE eurjchem-119 667 17 bernardi bernardi PROPN eurjchem-119 667 18 , , PUNCT eurjchem-119 667 19     SPACE eurjchem-119 667 20 f. f. PROPN eurjchem-119 667 21 ; ; PUNCT eurjchem-119 667 22     SPACE eurjchem-119 667 23 niehaus niehaus NOUN eurjchem-119 667 24 , , PUNCT eurjchem-119 667 25     SPACE eurjchem-119 667 26 t. t. PROPN eurjchem-119 667 27     SPACE eurjchem-119 667 28 a. a. NOUN eurjchem-119 667 29 ; ; PUNCT eurjchem-119 667 30     SPACE eurjchem-119 667 31 frauenheim frauenheim PROPN eurjchem-119 667 32 , , PUNCT eurjchem-119 667 33     SPACE eurjchem-119 667 34 t. t. PROPN eurjchem-119 667 35 ; ; PUNCT eurjchem-119 667 36     SPACE eurjchem-119 667 37 elstner elstner NOUN eurjchem-119 667 38 , , PUNCT eurjchem-119 667 39     SPACE eurjchem-119 667 40 m. m. NOUN eurjchem-119 667 41     SPACE eurjchem-119 667 42 j. j. PROPN eurjchem-119 667 43     SPACE eurjchem-119 667 44 chem chem NOUN eurjchem-119 667 45 . . PUNCT eurjchem-119 667 46     SPACE eurjchem-119 667 47 phys phy NOUN eurjchem-119 667 48 . . PUNCT eurjchem-119 667 49     SPACE eurjchem-119 667 50 2004 2004 NUM eurjchem-119 667 51 , , PUNCT eurjchem-119 667 52     SPACE eurjchem-119 667 53 120 120 NUM eurjchem-119 667 54 , , PUNCT eurjchem-119 667 55     SPACE eurjchem-119 667 56 1674‐1692 1674‐1692 NUM eurjchem-119 667 57 . . PUNCT eurjchem-119 667 58     SPACE eurjchem-119 668 1 [ [ X eurjchem-119 668 2 53 53 NUM eurjchem-119 668 3 ] ] PUNCT eurjchem-119 668 4 . . PUNCT eurjchem-119 669 1 fantacci fantacci PROPN eurjchem-119 669 2 , , PUNCT eurjchem-119 669 3     SPACE eurjchem-119 669 4 s. s. PROPN eurjchem-119 669 5 ; ; PUNCT eurjchem-119 669 6     SPACE eurjchem-119 669 7 migani migani NOUN eurjchem-119 669 8 , , PUNCT eurjchem-119 669 9     SPACE eurjchem-119 669 10 a. a. NOUN eurjchem-119 669 11 ; ; PUNCT eurjchem-119 669 12     SPACE eurjchem-119 669 13 olivucci olivucci NOUN eurjchem-119 669 14 , , PUNCT eurjchem-119 669 15     SPACE eurjchem-119 669 16 m. m. NOUN eurjchem-119 669 17     SPACE eurjchem-119 669 18 j. j. PROPN eurjchem-119 669 19     SPACE eurjchem-119 669 20 phys phy NOUN eurjchem-119 669 21 . . PUNCT eurjchem-119 669 22     SPACE eurjchem-119 669 23 chem chem NOUN eurjchem-119 669 24 . . PUNCT eurjchem-119 669 25     SPACE eurjchem-119 670 1 a a DET eurjchem-119 670 2     SPACE eurjchem-119 670 3 2004 2004 NUM eurjchem-119 670 4 , , PUNCT eurjchem-119 670 5     SPACE eurjchem-119 670 6 108 108 NUM eurjchem-119 670 7 , , PUNCT eurjchem-119 670 8     SPACE eurjchem-119 670 9 1208‐ 1208‐ NUM eurjchem-119 670 10 1213 1213 NUM eurjchem-119 670 11 . . PUNCT eurjchem-119 670 12     SPACE eurjchem-119 671 1 [ [ X eurjchem-119 671 2 54 54 NUM eurjchem-119 671 3 ] ] PUNCT eurjchem-119 671 4 . . PUNCT eurjchem-119 672 1 shao shao PROPN eurjchem-119 672 2 , , PUNCT eurjchem-119 672 3     SPACE eurjchem-119 672 4 y. y. PROPN eurjchem-119 672 5     SPACE eurjchem-119 672 6 h. h. PROPN eurjchem-119 672 7 ; ; PUNCT eurjchem-119 672 8     SPACE eurjchem-119 672 9 head‐gordon head‐gordon PROPN eurjchem-119 672 10 , , PUNCT eurjchem-119 672 11     SPACE eurjchem-119 672 12 m. m. NOUN eurjchem-119 672 13 ; ; PUNCT eurjchem-119 672 14     SPACE eurjchem-119 672 15 krylov krylov NOUN eurjchem-119 672 16 , , PUNCT eurjchem-119 672 17     SPACE eurjchem-119 672 18 a. a. NOUN eurjchem-119 672 19     SPACE eurjchem-119 672 20 i. i. PROPN eurjchem-119 672 21     SPACE eurjchem-119 672 22 j. j. PROPN eurjchem-119 672 23     SPACE eurjchem-119 672 24 chem chem NOUN eurjchem-119 672 25 . . PUNCT eurjchem-119 672 26     SPACE eurjchem-119 672 27 phys phy NOUN eurjchem-119 672 28 . . PUNCT eurjchem-119 672 29     SPACE eurjchem-119 672 30 2003 2003 NUM eurjchem-119 672 31 , , PUNCT eurjchem-119 672 32     SPACE eurjchem-119 672 33 118 118 NUM eurjchem-119 672 34 , , PUNCT eurjchem-119 672 35     SPACE eurjchem-119 672 36 4807‐4818 4807‐4818 NUM eurjchem-119 672 37 . . PUNCT eurjchem-119 672 38     SPACE eurjchem-119 673 1 [ [ X eurjchem-119 673 2 55 55 NUM eurjchem-119 673 3 ] ] PUNCT eurjchem-119 673 4 . . PUNCT eurjchem-119 674 1 guan guan PROPN eurjchem-119 674 2 , , PUNCT eurjchem-119 674 3     SPACE eurjchem-119 674 4 j. j. PROPN eurjchem-119 674 5     SPACE eurjchem-119 674 6 g. g. PROPN eurjchem-119 674 7 ; ; PUNCT eurjchem-119 674 8     SPACE eurjchem-119 674 9 wang wang PROPN eurjchem-119 674 10 , , PUNCT eurjchem-119 674 11     SPACE eurjchem-119 674 12 f. f. PROPN eurjchem-119 674 13 ; ; PUNCT eurjchem-119 674 14     SPACE eurjchem-119 674 15 ziegler ziegler NOUN eurjchem-119 674 16 , , PUNCT eurjchem-119 674 17     SPACE eurjchem-119 674 18 t. t. PROPN eurjchem-119 674 19 ; ; PUNCT eurjchem-119 674 20     SPACE eurjchem-119 674 21 cox cox PROPN eurjchem-119 674 22 , , PUNCT eurjchem-119 674 23     SPACE eurjchem-119 674 24 h. h. PROPN eurjchem-119 674 25     SPACE eurjchem-119 674 26 j. j. PROPN eurjchem-119 674 27     SPACE eurjchem-119 674 28 chem chem NOUN eurjchem-119 674 29 . . PUNCT eurjchem-119 674 30     SPACE eurjchem-119 674 31 phys phy NOUN eurjchem-119 674 32 . . PUNCT eurjchem-119 674 33     SPACE eurjchem-119 674 34 2006 2006 NUM eurjchem-119 674 35 , , PUNCT eurjchem-119 674 36     SPACE eurjchem-119 674 37 125 125 NUM eurjchem-119 674 38 , , PUNCT eurjchem-119 674 39     SPACE eurjchem-119 674 40 044314(9 044314(9 NUM eurjchem-119 674 41 ) ) PUNCT eurjchem-119 674 42 . . PUNCT eurjchem-119 674 43     SPACE eurjchem-119 675 1 [ [ X eurjchem-119 675 2 56 56 NUM eurjchem-119 675 3 ] ] SYM eurjchem-119 675 4 . . PUNCT eurjchem-119 675 5 maitra maitra PROPN eurjchem-119 675 6 , , PUNCT eurjchem-119 675 7     SPACE eurjchem-119 675 8 n. n. NOUN eurjchem-119 675 9     SPACE eurjchem-119 675 10 t. t. PROPN eurjchem-119 675 11 ; ; PUNCT eurjchem-119 675 12     SPACE eurjchem-119 675 13 zhang zhang PROPN eurjchem-119 675 14 , , PUNCT eurjchem-119 675 15     SPACE eurjchem-119 675 16 f. f. PROPN eurjchem-119 675 17 ; ; PUNCT eurjchem-119 675 18     SPACE eurjchem-119 675 19 cave cave NOUN eurjchem-119 675 20 , , PUNCT eurjchem-119 675 21     SPACE eurjchem-119 675 22 r. r. PROPN eurjchem-119 675 23     SPACE eurjchem-119 675 24 j. j. PROPN eurjchem-119 675 25 ; ; PUNCT eurjchem-119 675 26     SPACE eurjchem-119 675 27 burke burke PROPN eurjchem-119 675 28 , , PUNCT eurjchem-119 675 29     SPACE eurjchem-119 675 30 k. k. PROPN eurjchem-119 675 31     SPACE eurjchem-119 675 32 j. j. PROPN eurjchem-119 675 33     SPACE eurjchem-119 675 34 chem chem NOUN eurjchem-119 675 35 . . PUNCT eurjchem-119 675 36     SPACE eurjchem-119 676 1 phys phy NOUN eurjchem-119 676 2 . . PUNCT eurjchem-119 676 3     SPACE eurjchem-119 676 4 2004 2004 NUM eurjchem-119 676 5 , , PUNCT eurjchem-119 676 6     SPACE eurjchem-119 676 7 120 120 NUM eurjchem-119 676 8 , , PUNCT eurjchem-119 676 9     SPACE eurjchem-119 676 10 5932‐5937 5932‐5937 NUM eurjchem-119 676 11 . . PUNCT eurjchem-119 676 12     SPACE eurjchem-119 677 1 [ [ X eurjchem-119 677 2 57 57 NUM eurjchem-119 677 3 ] ] PUNCT eurjchem-119 677 4 . . PUNCT eurjchem-119 678 1 shibuya shibuya PROPN eurjchem-119 678 2 , , PUNCT eurjchem-119 678 3     SPACE eurjchem-119 678 4 t. t. PROPN eurjchem-119 678 5 ; ; PUNCT eurjchem-119 678 6     SPACE eurjchem-119 678 7 rose rise VERB eurjchem-119 678 8 , , PUNCT eurjchem-119 678 9     SPACE eurjchem-119 678 10 j. j. PROPN eurjchem-119 678 11 ; ; PUNCT eurjchem-119 678 12     SPACE eurjchem-119 678 13 mckoy mckoy VERB eurjchem-119 678 14 , , PUNCT eurjchem-119 678 15     SPACE eurjchem-119 679 1 v. v. ADP eurjchem-119 679 2     SPACE eurjchem-119 679 3 j. j. PROPN eurjchem-119 679 4     SPACE eurjchem-119 679 5 chem chem NOUN eurjchem-119 679 6 . . PUNCT eurjchem-119 679 7     SPACE eurjchem-119 680 1 phys phy NOUN eurjchem-119 680 2 . . PUNCT eurjchem-119 680 3     SPACE eurjchem-119 680 4 1973 1973 NUM eurjchem-119 680 5 , , PUNCT eurjchem-119 680 6     SPACE eurjchem-119 680 7 58 58 NUM eurjchem-119 680 8 , , PUNCT eurjchem-119 680 9     SPACE eurjchem-119 680 10 500‐507 500‐507 NOUN eurjchem-119 680 11 . . PUNCT eurjchem-119 680 12     SPACE eurjchem-119 681 1 [ [ X eurjchem-119 681 2 58 58 NUM eurjchem-119 681 3 ] ] PUNCT eurjchem-119 681 4 . . PUNCT eurjchem-119 682 1 jorgensen jorgensen PROPN eurjchem-119 682 2 , , PUNCT eurjchem-119 682 3     SPACE eurjchem-119 682 4 p. p. NOUN eurjchem-119 682 5 ; ; PUNCT eurjchem-119 682 6     SPACE eurjchem-119 682 7 swanstrom swanstrom NOUN eurjchem-119 682 8 , , PUNCT eurjchem-119 682 9     SPACE eurjchem-119 682 10 p. p. NOUN eurjchem-119 682 11 ; ; PUNCT eurjchem-119 682 12     SPACE eurjchem-119 682 13 yeager yeager PROPN eurjchem-119 682 14 , , PUNCT eurjchem-119 682 15     SPACE eurjchem-119 682 16 d. d. PROPN eurjchem-119 682 17     SPACE eurjchem-119 682 18 l. l. PROPN eurjchem-119 682 19 ; ; PUNCT eurjchem-119 682 20     SPACE eurjchem-119 682 21 olsen olsen NOUN eurjchem-119 682 22 , , PUNCT eurjchem-119 682 23     SPACE eurjchem-119 682 24 j. j. PROPN eurjchem-119 682 25     SPACE eurjchem-119 682 26 int int NOUN eurjchem-119 682 27 . . PUNCT eurjchem-119 682 28     SPACE eurjchem-119 682 29 j. j. PROPN eurjchem-119 682 30     SPACE eurjchem-119 682 31 quantum quantum NOUN eurjchem-119 682 32     SPACE eurjchem-119 682 33 chem chem NOUN eurjchem-119 682 34     SPACE eurjchem-119 682 35 1983 1983 NUM eurjchem-119 682 36 , , PUNCT eurjchem-119 682 37     SPACE eurjchem-119 682 38 23 23 NUM eurjchem-119 682 39 , , PUNCT eurjchem-119 682 40     SPACE eurjchem-119 682 41 959‐971 959‐971 NUM eurjchem-119 682 42 . . PUNCT eurjchem-119 682 43     SPACE eurjchem-119 683 1 [ [ X eurjchem-119 683 2 59 59 NUM eurjchem-119 683 3 ] ] PUNCT eurjchem-119 683 4 . . PUNCT eurjchem-119 684 1 hirata hirata PROPN eurjchem-119 684 2 , , PUNCT eurjchem-119 684 3     SPACE eurjchem-119 684 4 s. s. PROPN eurjchem-119 684 5 ; ; PUNCT eurjchem-119 684 6     SPACE eurjchem-119 684 7 nooijen nooijen NOUN eurjchem-119 684 8 , , PUNCT eurjchem-119 684 9     SPACE eurjchem-119 684 10 m. m. NOUN eurjchem-119 684 11 ; ; PUNCT eurjchem-119 684 12     SPACE eurjchem-119 684 13 grabowski grabowski PROPN eurjchem-119 684 14 , , PUNCT eurjchem-119 684 15     SPACE eurjchem-119 684 16 i. i. NOUN eurjchem-119 684 17 ; ; PUNCT eurjchem-119 684 18     SPACE eurjchem-119 684 19 bartlett bartlett NOUN eurjchem-119 684 20 , , PUNCT eurjchem-119 684 21     SPACE eurjchem-119 684 22 r. r. PROPN eurjchem-119 684 23     SPACE eurjchem-119 684 24 j. j. PROPN eurjchem-119 684 25     SPACE eurjchem-119 684 26 j. j. PROPN eurjchem-119 684 27     SPACE eurjchem-119 684 28 chem chem NOUN eurjchem-119 684 29 . . PUNCT eurjchem-119 684 30     SPACE eurjchem-119 684 31 phys phy NOUN eurjchem-119 684 32 . . PUNCT eurjchem-119 684 33     SPACE eurjchem-119 684 34 2001 2001 NUM eurjchem-119 684 35 , , PUNCT eurjchem-119 684 36     SPACE eurjchem-119 684 37 114 114 NUM eurjchem-119 684 38 , , PUNCT eurjchem-119 684 39     SPACE eurjchem-119 684 40 3919‐3928 3919‐3928 NUM eurjchem-119 684 41 . . PUNCT eurjchem-119 684 42     SPACE eurjchem-119 685 1 [ [ X eurjchem-119 685 2 60 60 NUM eurjchem-119 685 3 ] ] PUNCT eurjchem-119 685 4 . . PUNCT eurjchem-119 686 1 stanton stanton PROPN eurjchem-119 686 2 , , PUNCT eurjchem-119 686 3     SPACE eurjchem-119 686 4 j. j. PROPN eurjchem-119 686 5     SPACE eurjchem-119 686 6 f. f. PROPN eurjchem-119 686 7 ; ; PUNCT eurjchem-119 686 8     SPACE eurjchem-119 686 9 bartlett bartlett NOUN eurjchem-119 686 10 , , PUNCT eurjchem-119 686 11     SPACE eurjchem-119 686 12 r. r. PROPN eurjchem-119 686 13     SPACE eurjchem-119 686 14 j. j. PROPN eurjchem-119 686 15     SPACE eurjchem-119 686 16 j. j. PROPN eurjchem-119 686 17     SPACE eurjchem-119 686 18 chem chem NOUN eurjchem-119 686 19 . . PUNCT eurjchem-119 686 20     SPACE eurjchem-119 686 21 phys phy NOUN eurjchem-119 686 22 . . PUNCT eurjchem-119 686 23     SPACE eurjchem-119 686 24 1993 1993 NUM eurjchem-119 686 25 , , PUNCT eurjchem-119 686 26     SPACE eurjchem-119 686 27 98 98 NUM eurjchem-119 686 28 , , PUNCT eurjchem-119 686 29     SPACE eurjchem-119 686 30 7029‐7039 7029‐7039 NOUN eurjchem-119 686 31 . . PUNCT eurjchem-119 686 32     SPACE eurjchem-119 687 1 [ [ X eurjchem-119 687 2 61 61 NUM eurjchem-119 687 3 ] ] PUNCT eurjchem-119 687 4 . . PUNCT eurjchem-119 688 1 delbene delbene PROPN eurjchem-119 688 2 , , PUNCT eurjchem-119 688 3     SPACE eurjchem-119 688 4 j. j. PROPN eurjchem-119 688 5     SPACE eurjchem-119 688 6 e. e. PROPN eurjchem-119 688 7 ; ; PUNCT eurjchem-119 688 8     SPACE eurjchem-119 688 9 watts watt NOUN eurjchem-119 688 10 , , PUNCT eurjchem-119 688 11     SPACE eurjchem-119 688 12 j. j. PROPN eurjchem-119 688 13     SPACE eurjchem-119 688 14 d. d. PROPN eurjchem-119 688 15 ; ; PUNCT eurjchem-119 688 16     SPACE eurjchem-119 688 17 bartlett bartlett PROPN eurjchem-119 688 18 , , PUNCT eurjchem-119 688 19     SPACE eurjchem-119 688 20 r. r. PROPN eurjchem-119 688 21     SPACE eurjchem-119 688 22 j. j. PROPN eurjchem-119 688 23     SPACE eurjchem-119 688 24 j. j. PROPN eurjchem-119 688 25     SPACE eurjchem-119 688 26 chem chem NOUN eurjchem-119 688 27 . . PUNCT eurjchem-119 688 28     SPACE eurjchem-119 689 1 phys phy NOUN eurjchem-119 689 2 . . PUNCT eurjchem-119 689 3     SPACE eurjchem-119 689 4 1997 1997 NUM eurjchem-119 689 5 , , PUNCT eurjchem-119 689 6     SPACE eurjchem-119 689 7 106 106 NUM eurjchem-119 689 8 , , PUNCT eurjchem-119 689 9     SPACE eurjchem-119 689 10 6051‐ 6051‐ NUM eurjchem-119 689 11 6060 6060 NUM eurjchem-119 689 12 . . PUNCT eurjchem-119 689 13     SPACE eurjchem-119 690 1 [ [ X eurjchem-119 690 2 62 62 NUM eurjchem-119 690 3 ] ] PUNCT eurjchem-119 690 4 . . PUNCT eurjchem-119 691 1 dalgaard dalgaard NOUN eurjchem-119 691 2 , , PUNCT eurjchem-119 691 3     SPACE eurjchem-119 691 4 e. e. PROPN eurjchem-119 691 5     SPACE eurjchem-119 691 6 j. j. PROPN eurjchem-119 691 7     SPACE eurjchem-119 691 8 chem chem NOUN eurjchem-119 691 9 . . PUNCT eurjchem-119 691 10     SPACE eurjchem-119 691 11 phys phy NOUN eurjchem-119 691 12 . . PUNCT eurjchem-119 691 13     SPACE eurjchem-119 691 14 1980 1980 NUM eurjchem-119 691 15 , , PUNCT eurjchem-119 691 16     SPACE eurjchem-119 691 17 72 72 NUM eurjchem-119 691 18 , , PUNCT eurjchem-119 691 19     SPACE eurjchem-119 691 20 816‐823 816‐823 NUM eurjchem-119 691 21 . . PUNCT eurjchem-119 691 22     SPACE eurjchem-119 692 1 [ [ X eurjchem-119 692 2 63 63 NUM eurjchem-119 692 3 ] ] PUNCT eurjchem-119 692 4 . . PUNCT eurjchem-119 693 1 olsen olsen PROPN eurjchem-119 693 2 , , PUNCT eurjchem-119 693 3     SPACE eurjchem-119 693 4 j. j. PROPN eurjchem-119 693 5 ; ; PUNCT eurjchem-119 693 6     SPACE eurjchem-119 693 7 jorgensen jorgensen PROPN eurjchem-119 693 8 , , PUNCT eurjchem-119 693 9     SPACE eurjchem-119 693 10 p. p. NOUN eurjchem-119 693 11     SPACE eurjchem-119 693 12 j. j. PROPN eurjchem-119 693 13     SPACE eurjchem-119 693 14 chem chem NOUN eurjchem-119 693 15 . . PUNCT eurjchem-119 693 16     SPACE eurjchem-119 693 17 phys phy NOUN eurjchem-119 693 18 . . PUNCT eurjchem-119 693 19     SPACE eurjchem-119 693 20 1985 1985 NUM eurjchem-119 693 21 , , PUNCT eurjchem-119 693 22     SPACE eurjchem-119 693 23 82 82 NUM eurjchem-119 693 24 , , PUNCT eurjchem-119 693 25     SPACE eurjchem-119 693 26 3235‐3264 3235‐3264 NUM eurjchem-119 693 27 . . PUNCT eurjchem-119 693 28     SPACE eurjchem-119 694 1 [ [ X eurjchem-119 694 2 64 64 NUM eurjchem-119 694 3 ] ] PUNCT eurjchem-119 694 4 . . PUNCT eurjchem-119 695 1 vahtras vahtras PROPN eurjchem-119 695 2 , , PUNCT eurjchem-119 695 3     SPACE eurjchem-119 695 4 o. o. NOUN eurjchem-119 695 5 ; ; PUNCT eurjchem-119 695 6     SPACE eurjchem-119 695 7 agren agren NOUN eurjchem-119 695 8 , , PUNCT eurjchem-119 695 9     SPACE eurjchem-119 695 10 h. h. NOUN eurjchem-119 695 11 ; ; PUNCT eurjchem-119 695 12     SPACE eurjchem-119 695 13 jorgensen jorgensen PROPN eurjchem-119 695 14 , , PUNCT eurjchem-119 695 15     SPACE eurjchem-119 695 16 p. p. NOUN eurjchem-119 695 17 ; ; PUNCT eurjchem-119 695 18     SPACE eurjchem-119 695 19 jorgen jorgen PROPN eurjchem-119 695 20 , , PUNCT eurjchem-119 695 21     SPACE eurjchem-119 695 22 h. h. PROPN eurjchem-119 695 23 ; ; PUNCT eurjchem-119 695 24     SPACE eurjchem-119 695 25 jensen jensen PROPN eurjchem-119 695 26 , , PUNCT eurjchem-119 695 27     SPACE eurjchem-119 695 28 a. a. NOUN eurjchem-119 695 29 ; ; PUNCT eurjchem-119 695 30     SPACE eurjchem-119 695 31 helgaker helgaker NOUN eurjchem-119 695 32 , , PUNCT eurjchem-119 695 33     SPACE eurjchem-119 695 34 t. t. PROPN eurjchem-119 695 35 ; ; PUNCT eurjchem-119 695 36     SPACE eurjchem-119 695 37 olsen olsen NOUN eurjchem-119 695 38 , , PUNCT eurjchem-119 695 39     SPACE eurjchem-119 695 40 j. j. PROPN eurjchem-119 695 41     SPACE eurjchem-119 695 42 j. j. PROPN eurjchem-119 695 43     SPACE eurjchem-119 695 44 chem chem NOUN eurjchem-119 695 45 . . PUNCT eurjchem-119 695 46     SPACE eurjchem-119 695 47 phys phy NOUN eurjchem-119 695 48 . . PUNCT eurjchem-119 695 49     SPACE eurjchem-119 695 50 1992 1992 NUM eurjchem-119 695 51 , , PUNCT eurjchem-119 695 52     SPACE eurjchem-119 695 53 97 97 NUM eurjchem-119 695 54 , , PUNCT eurjchem-119 695 55     SPACE eurjchem-119 695 56 9178‐9187 9178‐9187 NUM eurjchem-119 695 57 . . PUNCT eurjchem-119 695 58     SPACE eurjchem-119 696 1 [ [ X eurjchem-119 696 2 65 65 NUM eurjchem-119 696 3 ] ] PUNCT eurjchem-119 696 4 . . PUNCT eurjchem-119 697 1 sasagane sasagane NOUN eurjchem-119 697 2 , , PUNCT eurjchem-119 697 3     SPACE eurjchem-119 697 4 k. k. PROPN eurjchem-119 697 5 ; ; PUNCT eurjchem-119 697 6     SPACE eurjchem-119 697 7 aiga aiga PROPN eurjchem-119 697 8 , , PUNCT eurjchem-119 697 9     SPACE eurjchem-119 697 10 f. f. PROPN eurjchem-119 697 11 ; ; PUNCT eurjchem-119 697 12     SPACE eurjchem-119 697 13 itoh itoh NOUN eurjchem-119 697 14 , , PUNCT eurjchem-119 697 15     SPACE eurjchem-119 697 16 r. r. PROPN eurjchem-119 697 17     SPACE eurjchem-119 697 18 j. j. PROPN eurjchem-119 697 19     SPACE eurjchem-119 697 20 chem chem NOUN eurjchem-119 697 21 . . PUNCT eurjchem-119 697 22     SPACE eurjchem-119 697 23 phys phy NOUN eurjchem-119 697 24 . . PUNCT eurjchem-119 697 25     SPACE eurjchem-119 697 26 1993 1993 NUM eurjchem-119 697 27 , , PUNCT eurjchem-119 697 28     SPACE eurjchem-119 697 29 99 99 NUM eurjchem-119 697 30 , , PUNCT eurjchem-119 697 31     SPACE eurjchem-119 697 32 3738‐3778 3738‐3778 NUM eurjchem-119 697 33 . . PUNCT eurjchem-119 697 34     SPACE eurjchem-119 698 1 [ [ X eurjchem-119 698 2 66 66 NUM eurjchem-119 698 3 ] ] PUNCT eurjchem-119 698 4 . . PUNCT eurjchem-119 699 1 luo luo PROPN eurjchem-119 699 2 , , PUNCT eurjchem-119 699 3     SPACE eurjchem-119 699 4 y. y. NOUN eurjchem-119 699 5 ; ; PUNCT eurjchem-119 699 6     SPACE eurjchem-119 699 7 agren agren NOUN eurjchem-119 699 8 , , PUNCT eurjchem-119 699 9     SPACE eurjchem-119 699 10 h. h. NOUN eurjchem-119 699 11 ; ; PUNCT eurjchem-119 699 12     SPACE eurjchem-119 699 13 stafstrom stafstrom NOUN eurjchem-119 699 14 , , PUNCT eurjchem-119 699 15     SPACE eurjchem-119 699 16 s. s. PROPN eurjchem-119 699 17     SPACE eurjchem-119 699 18 j. j. PROPN eurjchem-119 699 19     SPACE eurjchem-119 699 20 phys phy NOUN eurjchem-119 699 21 . . PUNCT eurjchem-119 699 22     SPACE eurjchem-119 699 23 chem chem NOUN eurjchem-119 699 24 . . PUNCT eurjchem-119 699 25     SPACE eurjchem-119 699 26 1994 1994 NUM eurjchem-119 699 27 , , PUNCT eurjchem-119 699 28     SPACE eurjchem-119 699 29 98 98 NUM eurjchem-119 699 30 , , PUNCT eurjchem-119 699 31     SPACE eurjchem-119 699 32 7782‐7789 7782‐7789 NOUN eurjchem-119 699 33 . . PUNCT eurjchem-119 699 34     SPACE eurjchem-119 700 1 [ [ X eurjchem-119 700 2 67 67 NUM eurjchem-119 700 3 ] ] PUNCT eurjchem-119 700 4 . . PUNCT eurjchem-119 700 5 salek salek VERB eurjchem-119 700 6 , , PUNCT eurjchem-119 700 7     SPACE eurjchem-119 700 8 p. p. NOUN eurjchem-119 700 9 ; ; PUNCT eurjchem-119 700 10     SPACE eurjchem-119 700 11 vahtras vahtra NOUN eurjchem-119 700 12 , , PUNCT eurjchem-119 700 13     SPACE eurjchem-119 700 14 o. o. NOUN eurjchem-119 700 15 ; ; PUNCT eurjchem-119 700 16     SPACE eurjchem-119 700 17 guo guo PROPN eurjchem-119 700 18 , , PUNCT eurjchem-119 700 19     SPACE eurjchem-119 700 20 j. j. PROPN eurjchem-119 700 21     SPACE eurjchem-119 700 22 d. d. PROPN eurjchem-119 700 23 ; ; PUNCT eurjchem-119 700 24     SPACE eurjchem-119 700 25 luo luo PROPN eurjchem-119 700 26 , , PUNCT eurjchem-119 700 27     SPACE eurjchem-119 700 28 y. y. NOUN eurjchem-119 700 29 ; ; PUNCT eurjchem-119 700 30     SPACE eurjchem-119 700 31 helgaker helgaker NOUN eurjchem-119 700 32 , , PUNCT eurjchem-119 700 33     SPACE eurjchem-119 700 34 t. t. PROPN eurjchem-119 700 35 ; ; PUNCT eurjchem-119 700 36     SPACE eurjchem-119 700 37 agren agren NOUN eurjchem-119 700 38 , , PUNCT eurjchem-119 700 39     SPACE eurjchem-119 700 40 h. h. NOUN eurjchem-119 700 41     SPACE eurjchem-119 700 42 chem chem NOUN eurjchem-119 700 43 . . PUNCT eurjchem-119 700 44     SPACE eurjchem-119 701 1 phys phy NOUN eurjchem-119 701 2 . . PUNCT eurjchem-119 701 3     SPACE eurjchem-119 701 4 lett lett PROPN eurjchem-119 701 5 . . PUNCT eurjchem-119 701 6     SPACE eurjchem-119 701 7 2003 2003 NUM eurjchem-119 701 8 , , PUNCT eurjchem-119 701 9     SPACE eurjchem-119 701 10 374 374 NUM eurjchem-119 701 11 , , PUNCT eurjchem-119 701 12     SPACE eurjchem-119 701 13 446‐452 446‐452 NOUN eurjchem-119 701 14 . . PUNCT eurjchem-119 701 15     SPACE eurjchem-119 702 1 [ [ X eurjchem-119 702 2 68 68 NUM eurjchem-119 702 3 ] ] PUNCT eurjchem-119 702 4 . . PUNCT eurjchem-119 702 5 dalgaard dalgaard NOUN eurjchem-119 702 6 , , PUNCT eurjchem-119 702 7     SPACE eurjchem-119 702 8 e. e. PROPN eurjchem-119 702 9 ; ; PUNCT eurjchem-119 702 10     SPACE eurjchem-119 702 11 monkhorst monkhorst NOUN eurjchem-119 702 12 , , PUNCT eurjchem-119 702 13     SPACE eurjchem-119 702 14 h. h. PROPN eurjchem-119 702 15     SPACE eurjchem-119 702 16 j. j. PROPN eurjchem-119 702 17     SPACE eurjchem-119 702 18 phys phy NOUN eurjchem-119 702 19 . . PUNCT eurjchem-119 702 20     SPACE eurjchem-119 702 21 rev rev VERB eurjchem-119 702 22 . . PUNCT eurjchem-119 702 23     SPACE eurjchem-119 703 1 a a PRON eurjchem-119 703 2 : : PUNCT eurjchem-119 703 3     SPACE eurjchem-119 703 4 at at ADP eurjchem-119 703 5 . . PUNCT eurjchem-119 703 6     SPACE eurjchem-119 703 7 mol mol PROPN eurjchem-119 703 8 . . PUNCT eurjchem-119 703 9     SPACE eurjchem-119 703 10 opt opt PROPN eurjchem-119 703 11 . . PUNCT eurjchem-119 703 12     SPACE eurjchem-119 703 13 phys phy NOUN eurjchem-119 703 14 . . PUNCT eurjchem-119 703 15     SPACE eurjchem-119 703 16 1983 1983 NUM eurjchem-119 703 17 , , PUNCT eurjchem-119 703 18     SPACE eurjchem-119 703 19 28 28 NUM eurjchem-119 703 20 , , PUNCT eurjchem-119 703 21     SPACE eurjchem-119 703 22 1217‐1222 1217‐1222 NUM eurjchem-119 703 23 . . PUNCT eurjchem-119 703 24     SPACE eurjchem-119 704 1 [ [ X eurjchem-119 704 2 69 69 NUM eurjchem-119 704 3 ] ] PUNCT eurjchem-119 704 4 . . PUNCT eurjchem-119 705 1 larsen larsen PROPN eurjchem-119 705 2 , , PUNCT eurjchem-119 705 3     SPACE eurjchem-119 705 4 h. h. PROPN eurjchem-119 705 5 ; ; PUNCT eurjchem-119 705 6     SPACE eurjchem-119 705 7 jorgensen jorgensen PROPN eurjchem-119 705 8 , , PUNCT eurjchem-119 705 9     SPACE eurjchem-119 705 10 p. p. NOUN eurjchem-119 705 11 ; ; PUNCT eurjchem-119 705 12     SPACE eurjchem-119 705 13 olsen olsen NOUN eurjchem-119 705 14 , , PUNCT eurjchem-119 705 15     SPACE eurjchem-119 705 16 j. j. PROPN eurjchem-119 705 17 ; ; PUNCT eurjchem-119 705 18     SPACE eurjchem-119 705 19 helgaker helgaker NOUN eurjchem-119 705 20 , , PUNCT eurjchem-119 705 21     SPACE eurjchem-119 705 22 t. t. PROPN eurjchem-119 705 23     SPACE eurjchem-119 705 24 j. j. PROPN eurjchem-119 705 25     SPACE eurjchem-119 705 26 chem chem NOUN eurjchem-119 705 27 . . PUNCT eurjchem-119 705 28     SPACE eurjchem-119 705 29 phys phy NOUN eurjchem-119 705 30 . . PUNCT eurjchem-119 705 31     SPACE eurjchem-119 705 32 2000 2000 NUM eurjchem-119 705 33 , , PUNCT eurjchem-119 705 34     SPACE eurjchem-119 705 35 113 113 NUM eurjchem-119 705 36 , , PUNCT eurjchem-119 705 37     SPACE eurjchem-119 705 38 8908‐8917 8908‐8917 NUM eurjchem-119 705 39 . . PUNCT eurjchem-119 705 40     SPACE eurjchem-119 706 1 [ [ X eurjchem-119 706 2 70 70 NUM eurjchem-119 706 3 ] ] PUNCT eurjchem-119 706 4 . . PUNCT eurjchem-119 707 1 furche furche PROPN eurjchem-119 707 2 , , PUNCT eurjchem-119 707 3     SPACE eurjchem-119 707 4 f. f. PROPN eurjchem-119 707 5     SPACE eurjchem-119 707 6 j. j. PROPN eurjchem-119 707 7     SPACE eurjchem-119 707 8 chem chem NOUN eurjchem-119 707 9 . . PUNCT eurjchem-119 707 10     SPACE eurjchem-119 708 1 phys phy NOUN eurjchem-119 708 2 . . PUNCT eurjchem-119 708 3     SPACE eurjchem-119 708 4 2001 2001 NUM eurjchem-119 708 5 , , PUNCT eurjchem-119 708 6     SPACE eurjchem-119 708 7 114 114 NUM eurjchem-119 708 8 , , PUNCT eurjchem-119 708 9     SPACE eurjchem-119 708 10 5982‐5992 5982‐5992 NUM eurjchem-119 708 11 . . PUNCT eurjchem-119 708 12     SPACE eurjchem-119 709 1 [ [ X eurjchem-119 709 2 71 71 NUM eurjchem-119 709 3 ] ] PUNCT eurjchem-119 709 4 . . PUNCT eurjchem-119 710 1 salek salek VERB eurjchem-119 710 2 , , PUNCT eurjchem-119 710 3     SPACE eurjchem-119 710 4 p. p. NOUN eurjchem-119 710 5 ; ; PUNCT eurjchem-119 710 6     SPACE eurjchem-119 710 7 vahtras vahtra NOUN eurjchem-119 710 8 , , PUNCT eurjchem-119 710 9     SPACE eurjchem-119 710 10 o. o. PROPN eurjchem-119 710 11 ; ; PUNCT eurjchem-119 710 12     SPACE eurjchem-119 710 13 helgaker helgaker NOUN eurjchem-119 710 14 , , PUNCT eurjchem-119 710 15     SPACE eurjchem-119 710 16 t. t. PROPN eurjchem-119 710 17 ; ; PUNCT eurjchem-119 710 18     SPACE eurjchem-119 710 19 agren agren NOUN eurjchem-119 710 20 , , PUNCT eurjchem-119 710 21     SPACE eurjchem-119 710 22 h. h. PROPN eurjchem-119 710 23     SPACE eurjchem-119 710 24 j. j. PROPN eurjchem-119 710 25     SPACE eurjchem-119 710 26 chem chem NOUN eurjchem-119 710 27 . . PUNCT eurjchem-119 710 28     SPACE eurjchem-119 711 1 phys phy NOUN eurjchem-119 711 2 . . PUNCT eurjchem-119 711 3     SPACE eurjchem-119 712 1 2002 2002 NUM eurjchem-119 712 2 , , PUNCT eurjchem-119 712 3     SPACE eurjchem-119 712 4 117 117 NUM eurjchem-119 712 5 , , PUNCT eurjchem-119 712 6     SPACE eurjchem-119 712 7 9630‐9645 9630‐9645 NOUN eurjchem-119 712 8 . . PUNCT eurjchem-119 712 9     SPACE eurjchem-119 713 1 [ [ X eurjchem-119 713 2 72 72 NUM eurjchem-119 713 3 ] ] PUNCT eurjchem-119 713 4 . . PUNCT eurjchem-119 714 1 cronstrand cronstrand PROPN eurjchem-119 714 2 , , PUNCT eurjchem-119 714 3     SPACE eurjchem-119 714 4 p. p. NOUN eurjchem-119 714 5 ; ; PUNCT eurjchem-119 714 6     SPACE eurjchem-119 714 7 luo luo PROPN eurjchem-119 714 8 , , PUNCT eurjchem-119 714 9     SPACE eurjchem-119 714 10 y. y. NOUN eurjchem-119 714 11 ; ; PUNCT eurjchem-119 714 12     SPACE eurjchem-119 714 13 agren agren NOUN eurjchem-119 714 14 , , PUNCT eurjchem-119 714 15     SPACE eurjchem-119 714 16 h. h. PROPN eurjchem-119 714 17     SPACE eurjchem-119 714 18 adv adv PROPN eurjchem-119 714 19 . . PUNCT eurjchem-119 714 20     SPACE eurjchem-119 714 21 quantum quantum NOUN eurjchem-119 714 22     SPACE eurjchem-119 714 23 chem chem NOUN eurjchem-119 714 24 . . PUNCT eurjchem-119 714 25     SPACE eurjchem-119 715 1 2005 2005 NUM eurjchem-119 715 2 , , PUNCT eurjchem-119 715 3     SPACE eurjchem-119 715 4 50 50 NUM eurjchem-119 715 5 , , PUNCT eurjchem-119 715 6     SPACE eurjchem-119 715 7 1‐21 1‐21 NUM eurjchem-119 715 8 . . PUNCT eurjchem-119 715 9     SPACE eurjchem-119 716 1 [ [ X eurjchem-119 716 2 73 73 NUM eurjchem-119 716 3 ] ] PUNCT eurjchem-119 716 4 . . PUNCT eurjchem-119 717 1 knoester knoester PROPN eurjchem-119 717 2 , , PUNCT eurjchem-119 717 3     SPACE eurjchem-119 717 4 j. j. PROPN eurjchem-119 717 5 ; ; PUNCT eurjchem-119 717 6     SPACE eurjchem-119 717 7 mukamel mukamel NOUN eurjchem-119 717 8 , , PUNCT eurjchem-119 717 9     SPACE eurjchem-119 717 10 s. s. PROPN eurjchem-119 717 11     SPACE eurjchem-119 717 12 phys phy NOUN eurjchem-119 717 13 . . PUNCT eurjchem-119 717 14     SPACE eurjchem-119 717 15 rev rev VERB eurjchem-119 717 16 . . PROPN eurjchem-119 717 17     SPACE eurjchem-119 717 18 a a PRON eurjchem-119 717 19 : : PUNCT eurjchem-119 717 20     SPACE eurjchem-119 717 21 at at ADP eurjchem-119 717 22 . . PUNCT eurjchem-119 717 23     SPACE eurjchem-119 717 24 mol mol PROPN eurjchem-119 717 25 . . PROPN eurjchem-119 717 26     SPACE eurjchem-119 717 27 opt opt PROPN eurjchem-119 717 28 . . PUNCT eurjchem-119 717 29     SPACE eurjchem-119 717 30 phys phy NOUN eurjchem-119 717 31 . . PUNCT eurjchem-119 717 32     SPACE eurjchem-119 717 33 1989 1989 NUM eurjchem-119 717 34 , , PUNCT eurjchem-119 717 35     SPACE eurjchem-119 717 36 39 39 NUM eurjchem-119 717 37 , , PUNCT eurjchem-119 717 38     SPACE eurjchem-119 717 39 1899‐1914 1899‐1914 NOUN eurjchem-119 717 40 . . PUNCT eurjchem-119 717 41     SPACE eurjchem-119 718 1 [ [ X eurjchem-119 718 2 74 74 NUM eurjchem-119 718 3 ] ] PUNCT eurjchem-119 718 4 . . PUNCT eurjchem-119 719 1 tretiak tretiak PROPN eurjchem-119 719 2 , , PUNCT eurjchem-119 719 3     SPACE eurjchem-119 719 4 s. s. PROPN eurjchem-119 719 5 ; ; PUNCT eurjchem-119 719 6     SPACE eurjchem-119 719 7 mukamel mukamel NOUN eurjchem-119 719 8 , , PUNCT eurjchem-119 719 9     SPACE eurjchem-119 719 10 s. s. PROPN eurjchem-119 719 11     SPACE eurjchem-119 719 12 chem chem NOUN eurjchem-119 719 13 . . PUNCT eurjchem-119 719 14     SPACE eurjchem-119 719 15 rev rev VERB eurjchem-119 719 16 . . PUNCT eurjchem-119 719 17     SPACE eurjchem-119 719 18 2002 2002 NUM eurjchem-119 719 19 , , PUNCT eurjchem-119 719 20     SPACE eurjchem-119 719 21 102 102 NUM eurjchem-119 719 22 , , PUNCT eurjchem-119 719 23     SPACE eurjchem-119 719 24 3171‐3212 3171‐3212 NUM eurjchem-119 719 25 . . PUNCT eurjchem-119 719 26     SPACE eurjchem-119 720 1 [ [ X eurjchem-119 720 2 75 75 NUM eurjchem-119 720 3 ] ] PUNCT eurjchem-119 720 4 . . PUNCT eurjchem-119 721 1 tretiak tretiak PROPN eurjchem-119 721 2 , , PUNCT eurjchem-119 721 3     SPACE eurjchem-119 721 4 s. s. PROPN eurjchem-119 721 5 ; ; PUNCT eurjchem-119 721 6     SPACE eurjchem-119 721 7 chernyak chernyak NOUN eurjchem-119 721 8 , , PUNCT eurjchem-119 721 9     SPACE eurjchem-119 721 10 v. v. ADP eurjchem-119 721 11     SPACE eurjchem-119 721 12 j. j. PROPN eurjchem-119 721 13     SPACE eurjchem-119 721 14 chem chem NOUN eurjchem-119 721 15 . . PUNCT eurjchem-119 721 16     SPACE eurjchem-119 721 17 phys phy NOUN eurjchem-119 721 18 . . PUNCT eurjchem-119 721 19     SPACE eurjchem-119 721 20 2003 2003 NUM eurjchem-119 721 21 , , PUNCT eurjchem-119 721 22     SPACE eurjchem-119 721 23 119 119 NUM eurjchem-119 721 24 , , PUNCT eurjchem-119 721 25     SPACE eurjchem-119 721 26 8809‐8823 8809‐8823 NUM eurjchem-119 721 27 . . PUNCT eurjchem-119 721 28     SPACE eurjchem-119 722 1 [ [ X eurjchem-119 722 2 76 76 NUM eurjchem-119 722 3 ] ] PUNCT eurjchem-119 722 4 . . PUNCT eurjchem-119 723 1 ziegler ziegler PROPN eurjchem-119 723 2 , , PUNCT eurjchem-119 723 3     SPACE eurjchem-119 723 4 t. t. PROPN eurjchem-119 723 5 ; ; PUNCT eurjchem-119 723 6     SPACE eurjchem-119 723 7 seth seth PROPN eurjchem-119 723 8 , , PUNCT eurjchem-119 723 9     SPACE eurjchem-119 723 10 m. m. NOUN eurjchem-119 723 11 ; ; PUNCT eurjchem-119 723 12     SPACE eurjchem-119 723 13 krykunov krykunov NOUN eurjchem-119 723 14 , , PUNCT eurjchem-119 723 15     SPACE eurjchem-119 723 16 m. m. NOUN eurjchem-119 723 17 ; ; PUNCT eurjchem-119 723 18     SPACE eurjchem-119 723 19 autschbach autschbach PROPN eurjchem-119 723 20 , , PUNCT eurjchem-119 723 21     SPACE eurjchem-119 723 22 j. j. PROPN eurjchem-119 723 23 ; ; PUNCT eurjchem-119 723 24     SPACE eurjchem-119 723 25 wang wang PROPN eurjchem-119 723 26 , , PUNCT eurjchem-119 723 27     SPACE eurjchem-119 723 28 f. f. PROPN eurjchem-119 723 29     SPACE eurjchem-119 723 30 the the DET eurjchem-119 723 31     SPACE eurjchem-119 723 32 journal journal NOUN eurjchem-119 723 33     SPACE eurjchem-119 723 34 of of ADP eurjchem-119 723 35     SPACE eurjchem-119 723 36 chemical chemical NOUN eurjchem-119 723 37     SPACE eurjchem-119 723 38 physics physics NOUN eurjchem-119 723 39     SPACE eurjchem-119 723 40 2009 2009 NUM eurjchem-119 723 41 , , PUNCT eurjchem-119 723 42     SPACE eurjchem-119 723 43 130 130 NUM eurjchem-119 723 44 , , PUNCT eurjchem-119 723 45     SPACE eurjchem-119 723 46 154102‐8 154102‐8 NUM eurjchem-119 723 47 . . PUNCT eurjchem-119 723 48     SPACE eurjchem-119 724 1 [ [ X eurjchem-119 724 2 77 77 NUM eurjchem-119 724 3 ] ] PUNCT eurjchem-119 724 4 . . PUNCT eurjchem-119 725 1 ziegler ziegler PROPN eurjchem-119 725 2 , , PUNCT eurjchem-119 725 3     SPACE eurjchem-119 725 4 t. t. PROPN eurjchem-119 725 5 ; ; PUNCT eurjchem-119 725 6     SPACE eurjchem-119 725 7 seth seth PROPN eurjchem-119 725 8 , , PUNCT eurjchem-119 725 9     SPACE eurjchem-119 725 10 m. m. NOUN eurjchem-119 725 11 ; ; PUNCT eurjchem-119 725 12     SPACE eurjchem-119 725 13 krykunov krykunov NOUN eurjchem-119 725 14 , , PUNCT eurjchem-119 725 15     SPACE eurjchem-119 725 16 m. m. NOUN eurjchem-119 725 17 ; ; PUNCT eurjchem-119 725 18     SPACE eurjchem-119 725 19 autschbach autschbach PROPN eurjchem-119 725 20 , , PUNCT eurjchem-119 725 21     SPACE eurjchem-119 725 22 j. j. PROPN eurjchem-119 725 23 ; ; PUNCT eurjchem-119 725 24     SPACE eurjchem-119 725 25 wang wang PROPN eurjchem-119 725 26 , , PUNCT eurjchem-119 725 27     SPACE eurjchem-119 725 28 f. f. PROPN eurjchem-119 725 29     SPACE eurjchem-119 725 30 journal journal PROPN eurjchem-119 725 31     SPACE eurjchem-119 725 32 of of ADP eurjchem-119 725 33     SPACE eurjchem-119 725 34 molecular molecular ADJ eurjchem-119 725 35     SPACE eurjchem-119 725 36 structure structure NOUN eurjchem-119 725 37 : : PUNCT eurjchem-119 725 38     SPACE eurjchem-119 725 39 theochem theochem NOUN eurjchem-119 725 40     SPACE eurjchem-119 725 41 2009 2009 NUM eurjchem-119 725 42 , , PUNCT eurjchem-119 725 43     SPACE eurjchem-119 725 44 914 914 NUM eurjchem-119 725 45 , , PUNCT eurjchem-119 725 46     SPACE eurjchem-119 725 47 106‐109 106‐109 NUM eurjchem-119 725 48 . . PUNCT eurjchem-119 725 49     SPACE eurjchem-119 726 1 [ [ X eurjchem-119 726 2 78 78 NUM eurjchem-119 726 3 ] ] PUNCT eurjchem-119 726 4 . . PUNCT eurjchem-119 727 1 katz katz PROPN eurjchem-119 727 2 , , PUNCT eurjchem-119 727 3     SPACE eurjchem-119 727 4 h. h. PROPN eurjchem-119 727 5     SPACE eurjchem-119 727 6 e. e. PROPN eurjchem-119 727 7     SPACE eurjchem-119 727 8 chem chem NOUN eurjchem-119 727 9 . . PUNCT eurjchem-119 727 10     SPACE eurjchem-119 727 11 mater mater NOUN eurjchem-119 727 12 . . PUNCT eurjchem-119 727 13     SPACE eurjchem-119 727 14 2004 2004 NUM eurjchem-119 727 15 , , PUNCT eurjchem-119 727 16     SPACE eurjchem-119 727 17 16 16 NUM eurjchem-119 727 18 , , PUNCT eurjchem-119 727 19     SPACE eurjchem-119 727 20 4748‐4756 4748‐4756 NUM eurjchem-119 727 21 . . PUNCT eurjchem-119 727 22     SPACE eurjchem-119 728 1 [ [ X eurjchem-119 728 2 79 79 NUM eurjchem-119 728 3 ] ] PUNCT eurjchem-119 728 4 . . PUNCT eurjchem-119 729 1 dalton dalton PROPN eurjchem-119 729 2 , , PUNCT eurjchem-119 729 3     SPACE eurjchem-119 729 4 l. l. PROPN eurjchem-119 729 5     SPACE eurjchem-119 729 6 r. r. PROPN eurjchem-119 729 7     SPACE eurjchem-119 729 8 j. j. PROPN eurjchem-119 729 9     SPACE eurjchem-119 729 10 phys phy NOUN eurjchem-119 729 11 . . PUNCT eurjchem-119 730 1 : : PUNCT eurjchem-119 730 2     SPACE eurjchem-119 730 3 condens conden NOUN eurjchem-119 730 4 . . PUNCT eurjchem-119 730 5     SPACE eurjchem-119 730 6 matter matter NOUN eurjchem-119 730 7     SPACE eurjchem-119 730 8 2003 2003 NUM eurjchem-119 730 9 , , PUNCT eurjchem-119 730 10     SPACE eurjchem-119 730 11 15 15 NUM eurjchem-119 730 12 , , PUNCT eurjchem-119 730 13     SPACE eurjchem-119 730 14 r897‐r934 r897‐r934 PROPN eurjchem-119 730 15 . . PUNCT eurjchem-119 730 16     SPACE eurjchem-119 731 1 [ [ X eurjchem-119 731 2 80 80 NUM eurjchem-119 731 3 ] ] PUNCT eurjchem-119 731 4 . . PUNCT eurjchem-119 732 1 perry perry PROPN eurjchem-119 732 2 , , PUNCT eurjchem-119 732 3     SPACE eurjchem-119 732 4 j. j. PROPN eurjchem-119 732 5     SPACE eurjchem-119 732 6 w. w. PROPN eurjchem-119 732 7 ; ; PUNCT eurjchem-119 732 8     SPACE eurjchem-119 732 9 marder marder NOUN eurjchem-119 732 10 , , PUNCT eurjchem-119 732 11     SPACE eurjchem-119 732 12 s. s. PROPN eurjchem-119 732 13     SPACE eurjchem-119 732 14 r. r. PROPN eurjchem-119 732 15 ; ; PUNCT eurjchem-119 732 16     SPACE eurjchem-119 732 17 meyers meyer NOUN eurjchem-119 732 18 , , PUNCT eurjchem-119 732 19     SPACE eurjchem-119 732 20 f. f. PROPN eurjchem-119 732 21 ; ; PUNCT eurjchem-119 732 22     SPACE eurjchem-119 732 23 lu lu PROPN eurjchem-119 732 24 , , PUNCT eurjchem-119 732 25     SPACE eurjchem-119 732 26 d. d. PROPN eurjchem-119 732 27 ; ; PUNCT eurjchem-119 732 28     SPACE eurjchem-119 732 29 chen chen PROPN eurjchem-119 732 30 , , PUNCT eurjchem-119 732 31     SPACE eurjchem-119 732 32 g. g. PROPN eurjchem-119 732 33 ; ; PUNCT eurjchem-119 732 34     SPACE eurjchem-119 732 35 goddard goddard NOUN eurjchem-119 732 36 , , PUNCT eurjchem-119 732 37     SPACE eurjchem-119 732 38 w. w. PROPN eurjchem-119 732 39     SPACE eurjchem-119 732 40 a. a. PROPN eurjchem-119 732 41 ; ; PUNCT eurjchem-119 732 42     SPACE eurjchem-119 732 43 bredas breda NOUN eurjchem-119 732 44 , , PUNCT eurjchem-119 732 45     SPACE eurjchem-119 732 46 j. j. PROPN eurjchem-119 732 47     SPACE eurjchem-119 732 48 l. l. PROPN eurjchem-119 732 49 ; ; PUNCT eurjchem-119 732 50     SPACE eurjchem-119 732 51 pierce pierce PROPN eurjchem-119 732 52 , , PUNCT eurjchem-119 732 53     SPACE eurjchem-119 732 54 b. b. PROPN eurjchem-119 732 55     SPACE eurjchem-119 732 56 m. m. NOUN eurjchem-119 732 57     SPACE eurjchem-119 732 58 polymers polymer NOUN eurjchem-119 732 59     SPACE eurjchem-119 732 60 for for ADP eurjchem-119 732 61     SPACE eurjchem-119 732 62 second­order second­order NOUN eurjchem-119 732 63     SPACE eurjchem-119 732 64 nonlinear nonlinear ADJ eurjchem-119 732 65     SPACE eurjchem-119 732 66 optics optic NOUN eurjchem-119 732 67 , , PUNCT eurjchem-119 732 68 ; ; PUNCT eurjchem-119 732 69     SPACE eurjchem-119 732 70 american american PROPN eurjchem-119 732 71     SPACE eurjchem-119 732 72 chemical chemical PROPN eurjchem-119 732 73     SPACE eurjchem-119 732 74 society society NOUN eurjchem-119 732 75 : : PUNCT eurjchem-119 732 76     SPACE eurjchem-119 732 77 washington washington PROPN eurjchem-119 732 78 , , PUNCT eurjchem-119 732 79     SPACE eurjchem-119 732 80 dc dc PROPN eurjchem-119 732 81 , , PUNCT eurjchem-119 732 82     SPACE eurjchem-119 732 83 1995 1995 NUM eurjchem-119 732 84 , , PUNCT eurjchem-119 732 85     SPACE eurjchem-119 732 86 601 601 NUM eurjchem-119 732 87 , , PUNCT eurjchem-119 732 88     SPACE eurjchem-119 732 89 45‐56 45‐56 NUM eurjchem-119 732 90 . . PUNCT eurjchem-119 732 91     SPACE eurjchem-119 733 1 [ [ X eurjchem-119 733 2 81 81 NUM eurjchem-119 733 3 ] ] PUNCT eurjchem-119 733 4 . . PUNCT eurjchem-119 734 1 suponitsky suponitsky PROPN eurjchem-119 734 2 , , PUNCT eurjchem-119 734 3     SPACE eurjchem-119 734 4 k. k. PROPN eurjchem-119 734 5     SPACE eurjchem-119 735 1 y. y. PROPN eurjchem-119 735 2 ; ; PUNCT eurjchem-119 735 3     SPACE eurjchem-119 735 4 timofeeva timofeeva PROPN eurjchem-119 735 5 , , PUNCT eurjchem-119 735 6     SPACE eurjchem-119 735 7 t. t. PROPN eurjchem-119 735 8     SPACE eurjchem-119 736 1 v. v. NOUN eurjchem-119 736 2 ; ; PUNCT eurjchem-119 736 3     SPACE eurjchem-119 736 4 antipin antipin NOUN eurjchem-119 736 5 , , PUNCT eurjchem-119 736 6     SPACE eurjchem-119 736 7 m. m. NOUN eurjchem-119 736 8     SPACE eurjchem-119 736 9 y. y. PROPN eurjchem-119 736 10     SPACE eurjchem-119 736 11 usp usp PROPN eurjchem-119 736 12 . . PUNCT eurjchem-119 736 13     SPACE eurjchem-119 737 1 khim khim PROPN eurjchem-119 737 2 . . PUNCT eurjchem-119 737 3     SPACE eurjchem-119 738 1 2006 2006 NUM eurjchem-119 738 2 , , PUNCT eurjchem-119 738 3     SPACE eurjchem-119 738 4 75 75 NUM eurjchem-119 738 5 , , PUNCT eurjchem-119 738 6     SPACE eurjchem-119 738 7 515‐556 515‐556 NUM eurjchem-119 738 8 . . PUNCT eurjchem-119 738 9     SPACE eurjchem-119 739 1 [ [ X eurjchem-119 739 2 82 82 NUM eurjchem-119 739 3 ] ] PUNCT eurjchem-119 739 4 . . PUNCT eurjchem-119 740 1 schulten schulten PROPN eurjchem-119 740 2 , , PUNCT eurjchem-119 740 3     SPACE eurjchem-119 740 4 k. k. PROPN eurjchem-119 740 5 ; ; PUNCT eurjchem-119 740 6     SPACE eurjchem-119 740 7 karplus karplus ADJ eurjchem-119 740 8 , , PUNCT eurjchem-119 740 9     SPACE eurjchem-119 740 10 m. m. NOUN eurjchem-119 740 11     SPACE eurjchem-119 740 12 chem chem NOUN eurjchem-119 740 13 . . PUNCT eurjchem-119 740 14     SPACE eurjchem-119 741 1 phys phy NOUN eurjchem-119 741 2 . . PUNCT eurjchem-119 741 3     SPACE eurjchem-119 741 4 lett lett PROPN eurjchem-119 741 5 . . PUNCT eurjchem-119 741 6     SPACE eurjchem-119 741 7 1972 1972 NUM eurjchem-119 741 8 , , PUNCT eurjchem-119 741 9     SPACE eurjchem-119 741 10 14 14 NUM eurjchem-119 741 11 , , PUNCT eurjchem-119 741 12     SPACE eurjchem-119 741 13 305‐309 305‐309 NOUN eurjchem-119 741 14 . . PUNCT eurjchem-119 741 15     SPACE eurjchem-119 742 1 [ [ X eurjchem-119 742 2 83 83 NUM eurjchem-119 742 3 ] ] PUNCT eurjchem-119 742 4 . . PUNCT eurjchem-119 743 1 olchawa olchawa PROPN eurjchem-119 743 2 , , PUNCT eurjchem-119 743 3     SPACE eurjchem-119 743 4 r. r. NOUN eurjchem-119 743 5     SPACE eurjchem-119 743 6 phys phy NOUN eurjchem-119 743 7 . . PUNCT eurjchem-119 743 8     SPACE eurjchem-119 744 1 b b X eurjchem-119 744 2     SPACE eurjchem-119 744 3 ( ( PUNCT eurjchem-119 744 4 amsterdam amsterdam PROPN eurjchem-119 744 5 , , PUNCT eurjchem-119 744 6     SPACE eurjchem-119 744 7 neth neth NOUN eurjchem-119 744 8 . . PUNCT eurjchem-119 744 9 ) ) PUNCT eurjchem-119 744 10     SPACE eurjchem-119 744 11 2000 2000 NUM eurjchem-119 744 12 , , PUNCT eurjchem-119 744 13     SPACE eurjchem-119 744 14 291 291 NUM eurjchem-119 744 15 , , PUNCT eurjchem-119 744 16     SPACE eurjchem-119 744 17 29‐33 29‐33 NUM eurjchem-119 744 18 . . PUNCT eurjchem-119 744 19     SPACE eurjchem-119 745 1 [ [ X eurjchem-119 745 2 84 84 NUM eurjchem-119 745 3 ] ] PUNCT eurjchem-119 745 4 . . PUNCT eurjchem-119 746 1 barford barford ADJ eurjchem-119 746 2 , , PUNCT eurjchem-119 746 3     SPACE eurjchem-119 746 4 w. w. PROPN eurjchem-119 746 5 ; ; PUNCT eurjchem-119 746 6     SPACE eurjchem-119 746 7 bursill bursill ADJ eurjchem-119 746 8 , , PUNCT eurjchem-119 746 9     SPACE eurjchem-119 746 10 r. r. PROPN eurjchem-119 746 11     SPACE eurjchem-119 746 12 j. j. PROPN eurjchem-119 746 13 ; ; PUNCT eurjchem-119 746 14     SPACE eurjchem-119 746 15 lavrentiev lavrentiev ADJ eurjchem-119 746 16 , , PUNCT eurjchem-119 746 17     SPACE eurjchem-119 746 18 m. m. NOUN eurjchem-119 746 19     SPACE eurjchem-119 746 20 y. y. NOUN eurjchem-119 746 21     SPACE eurjchem-119 746 22 phys phy NOUN eurjchem-119 746 23 . . PUNCT eurjchem-119 746 24     SPACE eurjchem-119 746 25 rev rev VERB eurjchem-119 746 26 . . PUNCT eurjchem-119 746 27     SPACE eurjchem-119 747 1 b b X eurjchem-119 747 2 : : PUNCT eurjchem-119 747 3     SPACE eurjchem-119 747 4 condens conden NOUN eurjchem-119 747 5 . . PUNCT eurjchem-119 747 6     SPACE eurjchem-119 747 7 matter matter NOUN eurjchem-119 747 8     SPACE eurjchem-119 747 9 2001 2001 NUM eurjchem-119 747 10 , , PUNCT eurjchem-119 747 11     SPACE eurjchem-119 747 12 63 63 NUM eurjchem-119 747 13 , , PUNCT eurjchem-119 747 14     SPACE eurjchem-119 747 15 195108‐8 195108‐8 NUM eurjchem-119 747 16 . . PUNCT eurjchem-119 747 17     SPACE eurjchem-119 748 1 [ [ X eurjchem-119 748 2 85 85 NUM eurjchem-119 748 3 ] ] PUNCT eurjchem-119 748 4 . . PUNCT eurjchem-119 749 1 orr orr PROPN eurjchem-119 749 2 , , PUNCT eurjchem-119 749 3     SPACE eurjchem-119 749 4 b. b. PROPN eurjchem-119 749 5     SPACE eurjchem-119 749 6 j. j. PROPN eurjchem-119 749 7 ; ; PUNCT eurjchem-119 749 8     SPACE eurjchem-119 749 9 ward ward NOUN eurjchem-119 749 10 , , PUNCT eurjchem-119 749 11     SPACE eurjchem-119 749 12 j. j. PROPN eurjchem-119 749 13     SPACE eurjchem-119 749 14 f. f. PROPN eurjchem-119 749 15     SPACE eurjchem-119 749 16 mol mol PROPN eurjchem-119 749 17 . . PUNCT eurjchem-119 749 18     SPACE eurjchem-119 749 19 phys phy NOUN eurjchem-119 749 20 . . PUNCT eurjchem-119 749 21     SPACE eurjchem-119 749 22 1971 1971 NUM eurjchem-119 749 23 , , PUNCT eurjchem-119 749 24     SPACE eurjchem-119 749 25 20 20 NUM eurjchem-119 749 26 , , PUNCT eurjchem-119 749 27     SPACE eurjchem-119 749 28 513‐526 513‐526 NUM eurjchem-119 749 29 . . PUNCT eurjchem-119 749 30     SPACE eurjchem-119 750 1 [ [ X eurjchem-119 750 2 86 86 NUM eurjchem-119 750 3 ] ] PUNCT eurjchem-119 750 4 . . PUNCT eurjchem-119 751 1 wu wu PROPN eurjchem-119 751 2 , , PUNCT eurjchem-119 751 3     SPACE eurjchem-119 751 4 j. j. PROPN eurjchem-119 751 5     SPACE eurjchem-119 751 6 w. w. PROPN eurjchem-119 751 7 ; ; PUNCT eurjchem-119 751 8     SPACE eurjchem-119 751 9 heflin heflin PROPN eurjchem-119 751 10 , , PUNCT eurjchem-119 751 11     SPACE eurjchem-119 751 12 j. j. PROPN eurjchem-119 751 13     SPACE eurjchem-119 751 14 r. r. PROPN eurjchem-119 751 15 ; ; PUNCT eurjchem-119 751 16     SPACE eurjchem-119 751 17 norwood norwood PROPN eurjchem-119 751 18 , , PUNCT eurjchem-119 751 19     SPACE eurjchem-119 751 20 r. r. PROPN eurjchem-119 751 21     SPACE eurjchem-119 751 22 a. a. NOUN eurjchem-119 751 23 ; ; PUNCT eurjchem-119 751 24     SPACE eurjchem-119 751 25 wong wong PROPN eurjchem-119 751 26 , , PUNCT eurjchem-119 751 27     SPACE eurjchem-119 751 28 k. k. PROPN eurjchem-119 751 29     SPACE eurjchem-119 751 30 y. y. PROPN eurjchem-119 751 31 ; ; PUNCT eurjchem-119 751 32     SPACE eurjchem-119 751 33 zamanikhamiri zamanikhamiri NOUN eurjchem-119 751 34 , , PUNCT eurjchem-119 751 35     SPACE eurjchem-119 751 36 o. o. PROPN eurjchem-119 751 37 ; ; PUNCT eurjchem-119 751 38     SPACE eurjchem-119 751 39 garito garito ADJ eurjchem-119 751 40 , , PUNCT eurjchem-119 751 41     SPACE eurjchem-119 751 42 a. a. NOUN eurjchem-119 751 43     SPACE eurjchem-119 751 44 f. f. PROPN eurjchem-119 751 45 ; ; PUNCT eurjchem-119 751 46     SPACE eurjchem-119 751 47 kalyanaraman kalyanaraman NOUN eurjchem-119 751 48 , , PUNCT eurjchem-119 751 49     SPACE eurjchem-119 751 50 p. p. NOUN eurjchem-119 751 51 ; ; PUNCT eurjchem-119 751 52     SPACE eurjchem-119 751 53 sounik sounik X eurjchem-119 751 54 , , PUNCT eurjchem-119 751 55     SPACE eurjchem-119 751 56 j. j. PROPN eurjchem-119 751 57     SPACE eurjchem-119 751 58 j. j. PROPN eurjchem-119 751 59     SPACE eurjchem-119 751 60 opt opt PROPN eurjchem-119 751 61 . . PUNCT eurjchem-119 751 62     SPACE eurjchem-119 751 63 soc soc PROPN eurjchem-119 751 64 . . PUNCT eurjchem-119 751 65     SPACE eurjchem-119 751 66 am be AUX eurjchem-119 751 67 . . PUNCT eurjchem-119 751 68     SPACE eurjchem-119 752 1 b b X eurjchem-119 752 2 : : PUNCT eurjchem-119 752 3     SPACE eurjchem-119 752 4 opt opt PROPN eurjchem-119 752 5 . . PUNCT eurjchem-119 752 6     SPACE eurjchem-119 752 7 phys phy NOUN eurjchem-119 752 8 . . PUNCT eurjchem-119 752 9     SPACE eurjchem-119 752 10 1989 1989 NUM eurjchem-119 752 11 , , PUNCT eurjchem-119 752 12     SPACE eurjchem-119 752 13 6 6 NUM eurjchem-119 752 14 , , PUNCT eurjchem-119 752 15     SPACE eurjchem-119 752 16 707‐720 707‐720 NOUN eurjchem-119 752 17 . . PUNCT eurjchem-119 752 18     SPACE eurjchem-119 753 1 [ [ X eurjchem-119 753 2 87 87 NUM eurjchem-119 753 3 ] ] PUNCT eurjchem-119 753 4 . . PUNCT eurjchem-119 754 1 mcwilliams mcwilliams PROPN eurjchem-119 754 2 , , PUNCT eurjchem-119 754 3     SPACE eurjchem-119 754 4 p. p. NOUN eurjchem-119 754 5     SPACE eurjchem-119 754 6 c. c. PROPN eurjchem-119 754 7     SPACE eurjchem-119 754 8 m. m. NOUN eurjchem-119 754 9 ; ; PUNCT eurjchem-119 754 10     SPACE eurjchem-119 754 11 hayden hayden NOUN eurjchem-119 754 12 , , PUNCT eurjchem-119 754 13     SPACE eurjchem-119 754 14 g. g. PROPN eurjchem-119 754 15     SPACE eurjchem-119 754 16 w. w. PROPN eurjchem-119 754 17 ; ; PUNCT eurjchem-119 754 18     SPACE eurjchem-119 754 19 soos soos PROPN eurjchem-119 754 20 , , PUNCT eurjchem-119 754 21     SPACE eurjchem-119 754 22 z. z. PROPN eurjchem-119 754 23     SPACE eurjchem-119 754 24 g. g. PROPN eurjchem-119 754 25     SPACE eurjchem-119 754 26 phys phy NOUN eurjchem-119 754 27 . . PUNCT eurjchem-119 754 28     SPACE eurjchem-119 754 29 rev rev VERB eurjchem-119 754 30 . . PUNCT eurjchem-119 754 31     SPACE eurjchem-119 755 1 b b X eurjchem-119 755 2 : : PUNCT eurjchem-119 755 3     SPACE eurjchem-119 755 4 condens conden NOUN eurjchem-119 755 5 . . PUNCT eurjchem-119 755 6     SPACE eurjchem-119 755 7 matter matter NOUN eurjchem-119 755 8     SPACE eurjchem-119 755 9 1991 1991 NUM eurjchem-119 755 10 , , PUNCT eurjchem-119 755 11     SPACE eurjchem-119 755 12 43 43 NUM eurjchem-119 755 13 , , PUNCT eurjchem-119 755 14     SPACE eurjchem-119 755 15 9777‐9791 9777‐9791 NUM eurjchem-119 755 16 . . PUNCT eurjchem-119 755 17     SPACE eurjchem-119 756 1 [ [ X eurjchem-119 756 2 88 88 NUM eurjchem-119 756 3 ] ] PUNCT eurjchem-119 756 4 . . PUNCT eurjchem-119 757 1 guo guo PROPN eurjchem-119 757 2 , , PUNCT eurjchem-119 757 3     SPACE eurjchem-119 757 4 d. d. NOUN eurjchem-119 757 5 ; ; PUNCT eurjchem-119 757 6     SPACE eurjchem-119 757 7 mazumdar mazumdar NOUN eurjchem-119 757 8 , , PUNCT eurjchem-119 757 9     SPACE eurjchem-119 757 10 s. s. PROPN eurjchem-119 757 11 ; ; PUNCT eurjchem-119 757 12     SPACE eurjchem-119 757 13 dixit dixit PROPN eurjchem-119 757 14 , , PUNCT eurjchem-119 757 15     SPACE eurjchem-119 757 16 s. s. PROPN eurjchem-119 757 17     SPACE eurjchem-119 757 18 n. n. PROPN eurjchem-119 757 19 ; ; PUNCT eurjchem-119 757 20     SPACE eurjchem-119 757 21 kajzar kajzar NOUN eurjchem-119 757 22 , , PUNCT eurjchem-119 757 23     SPACE eurjchem-119 757 24 f. f. PROPN eurjchem-119 757 25 ; ; PUNCT eurjchem-119 757 26     SPACE eurjchem-119 757 27 jarka jarka PROPN eurjchem-119 757 28 , , PUNCT eurjchem-119 757 29     SPACE eurjchem-119 757 30 f. f. PROPN eurjchem-119 757 31 ; ; PUNCT eurjchem-119 757 32     SPACE eurjchem-119 757 33 kawabe kawabe NOUN eurjchem-119 757 34 , , PUNCT eurjchem-119 757 35     SPACE eurjchem-119 757 36 y. y. NOUN eurjchem-119 757 37 ; ; PUNCT eurjchem-119 757 38     SPACE eurjchem-119 757 39 peyghambarian peyghambarian NOUN eurjchem-119 757 40 , , PUNCT eurjchem-119 757 41     SPACE eurjchem-119 757 42 n. n. NOUN eurjchem-119 757 43     SPACE eurjchem-119 757 44 phys phy NOUN eurjchem-119 757 45 . . PUNCT eurjchem-119 757 46     SPACE eurjchem-119 757 47 rev rev VERB eurjchem-119 757 48 . . PUNCT eurjchem-119 757 49     SPACE eurjchem-119 758 1 b b X eurjchem-119 758 2 : : PUNCT eurjchem-119 758 3     SPACE eurjchem-119 758 4 condens conden NOUN eurjchem-119 758 5 . . PUNCT eurjchem-119 758 6     SPACE eurjchem-119 758 7 matter matter NOUN eurjchem-119 758 8     SPACE eurjchem-119 758 9 1993 1993 NUM eurjchem-119 758 10 , , PUNCT eurjchem-119 758 11     SPACE eurjchem-119 758 12 48 48 NUM eurjchem-119 758 13 , , PUNCT eurjchem-119 758 14     SPACE eurjchem-119 758 15 1433‐1459 1433‐1459 NUM eurjchem-119 758 16 . . PUNCT eurjchem-119 758 17     SPACE eurjchem-119 759 1 [ [ X eurjchem-119 759 2 89 89 NUM eurjchem-119 759 3 ] ] PUNCT eurjchem-119 759 4 . . PUNCT eurjchem-119 760 1 fitch fitch PROPN eurjchem-119 760 2 , , PUNCT eurjchem-119 760 3     SPACE eurjchem-119 760 4 w. w. PROPN eurjchem-119 760 5     SPACE eurjchem-119 760 6 l. l. PROPN eurjchem-119 760 7 ; ; PUNCT eurjchem-119 760 8     SPACE eurjchem-119 760 9 mcgregor mcgregor NOUN eurjchem-119 760 10 , , PUNCT eurjchem-119 760 11     SPACE eurjchem-119 760 12 m. m. NOUN eurjchem-119 760 13 ; ; PUNCT eurjchem-119 760 14     SPACE eurjchem-119 760 15 katritzky katritzky X eurjchem-119 760 16 , , PUNCT eurjchem-119 760 17     SPACE eurjchem-119 760 18 a. a. NOUN eurjchem-119 760 19     SPACE eurjchem-119 760 20 r. r. PROPN eurjchem-119 760 21 ; ; PUNCT eurjchem-119 760 22     SPACE eurjchem-119 760 23 lomaka lomaka NOUN eurjchem-119 760 24 , , PUNCT eurjchem-119 760 25     SPACE eurjchem-119 760 26 a. a. NOUN eurjchem-119 760 27 ; ; PUNCT eurjchem-119 760 28     SPACE eurjchem-119 760 29 petrukhin petrukhin NOUN eurjchem-119 760 30 , , PUNCT eurjchem-119 760 31     SPACE eurjchem-119 760 32 r. r. PROPN eurjchem-119 760 33 ; ; PUNCT eurjchem-119 760 34     SPACE eurjchem-119 760 35 karelson karelson NOUN eurjchem-119 760 36 , , PUNCT eurjchem-119 760 37     SPACE eurjchem-119 760 38 m. m. NOUN eurjchem-119 760 39     SPACE eurjchem-119 760 40 j. j. PROPN eurjchem-119 760 41     SPACE eurjchem-119 760 42 chem chem NOUN eurjchem-119 760 43 . . PUNCT eurjchem-119 760 44     SPACE eurjchem-119 760 45 inf inf PROPN eurjchem-119 760 46 . . PUNCT eurjchem-119 760 47     SPACE eurjchem-119 760 48 comput comput NOUN eurjchem-119 760 49 . . PUNCT eurjchem-119 760 50     SPACE eurjchem-119 761 1 sci sci PROPN eurjchem-119 761 2 . . PUNCT eurjchem-119 761 3     SPACE eurjchem-119 761 4 2002 2002 NUM eurjchem-119 761 5 , , PUNCT eurjchem-119 761 6     SPACE eurjchem-119 761 7 42 42 NUM eurjchem-119 761 8 , , PUNCT eurjchem-119 761 9     SPACE eurjchem-119 761 10 830‐840 830‐840 NUM eurjchem-119 761 11 . . PUNCT eurjchem-119 761 12     SPACE eurjchem-119 762 1 [ [ X eurjchem-119 762 2 90 90 NUM eurjchem-119 762 3 ] ] PUNCT eurjchem-119 762 4 . . PUNCT eurjchem-119 762 5 rumi rumi PROPN eurjchem-119 762 6 , , PUNCT eurjchem-119 762 7     SPACE eurjchem-119 762 8 m. m. NOUN eurjchem-119 762 9 ; ; PUNCT eurjchem-119 762 10     SPACE eurjchem-119 762 11 ehrlich ehrlich NOUN eurjchem-119 762 12 , , PUNCT eurjchem-119 762 13     SPACE eurjchem-119 762 14 j. j. PROPN eurjchem-119 762 15     SPACE eurjchem-119 762 16 e. e. PROPN eurjchem-119 762 17 ; ; PUNCT eurjchem-119 762 18     SPACE eurjchem-119 762 19 heikal heikal NOUN eurjchem-119 762 20 , , PUNCT eurjchem-119 762 21     SPACE eurjchem-119 762 22 a. a. NOUN eurjchem-119 762 23     SPACE eurjchem-119 762 24 a. a. NOUN eurjchem-119 762 25 ; ; PUNCT eurjchem-119 762 26     SPACE eurjchem-119 762 27 perry perry NOUN eurjchem-119 762 28 , , PUNCT eurjchem-119 762 29     SPACE eurjchem-119 762 30 j. j. PROPN eurjchem-119 762 31     SPACE eurjchem-119 762 32 w. w. PROPN eurjchem-119 762 33 ; ; PUNCT eurjchem-119 762 34     SPACE eurjchem-119 762 35 barlow barlow NOUN eurjchem-119 762 36 , , PUNCT eurjchem-119 762 37     SPACE eurjchem-119 762 38 s. s. PROPN eurjchem-119 762 39 ; ; PUNCT eurjchem-119 762 40     SPACE eurjchem-119 762 41 hu hu PROPN eurjchem-119 762 42 , , PUNCT eurjchem-119 762 43     SPACE eurjchem-119 762 44 z. z. PROPN eurjchem-119 762 45     SPACE eurjchem-119 762 46 y. y. PROPN eurjchem-119 762 47 ; ; PUNCT eurjchem-119 762 48     SPACE eurjchem-119 762 49 mccord‐maughon mccord‐maughon PROPN eurjchem-119 762 50 , , PUNCT eurjchem-119 762 51     SPACE eurjchem-119 762 52 d. d. PROPN eurjchem-119 762 53 ; ; PUNCT eurjchem-119 762 54     SPACE eurjchem-119 762 55 parker parker NOUN eurjchem-119 762 56 , , PUNCT eurjchem-119 762 57     SPACE eurjchem-119 762 58 t. t. PROPN eurjchem-119 762 59     SPACE eurjchem-119 762 60 c. c. NOUN eurjchem-119 762 61 ; ; PUNCT eurjchem-119 762 62     SPACE eurjchem-119 762 63 rockel rockel NOUN eurjchem-119 762 64 , , PUNCT eurjchem-119 762 65     SPACE eurjchem-119 762 66 h. h. NOUN eurjchem-119 762 67 ; ; PUNCT eurjchem-119 762 68     SPACE eurjchem-119 762 69 thayumanavan thayumanavan NOUN eurjchem-119 762 70 , , PUNCT eurjchem-119 762 71     SPACE eurjchem-119 762 72 s. s. PROPN eurjchem-119 762 73 ; ; PUNCT eurjchem-119 762 74     SPACE eurjchem-119 762 75 marder marder NOUN eurjchem-119 762 76 , , PUNCT eurjchem-119 762 77     SPACE eurjchem-119 762 78 s. s. PROPN eurjchem-119 762 79     SPACE eurjchem-119 762 80 r. r. PROPN eurjchem-119 762 81 ; ; PUNCT eurjchem-119 762 82     SPACE eurjchem-119 762 83 beljonne beljonne NOUN eurjchem-119 762 84 , , PUNCT eurjchem-119 762 85     SPACE eurjchem-119 762 86 d. d. PROPN eurjchem-119 762 87 ; ; PUNCT eurjchem-119 762 88     SPACE eurjchem-119 762 89 bredas breda NOUN eurjchem-119 762 90 , , PUNCT eurjchem-119 762 91     SPACE eurjchem-119 762 92 j. j. PROPN eurjchem-119 762 93     SPACE eurjchem-119 762 94 l. l. PROPN eurjchem-119 762 95     SPACE eurjchem-119 762 96 j. j. PROPN eurjchem-119 762 97     SPACE eurjchem-119 762 98 am be AUX eurjchem-119 762 99 . . PUNCT eurjchem-119 762 100     SPACE eurjchem-119 762 101 chem chem NOUN eurjchem-119 762 102 . . PUNCT eurjchem-119 762 103     SPACE eurjchem-119 762 104 soc soc PROPN eurjchem-119 762 105 . . PUNCT eurjchem-119 762 106     SPACE eurjchem-119 763 1 2000 2000 NUM eurjchem-119 763 2 , , PUNCT eurjchem-119 763 3     SPACE eurjchem-119 763 4 122 122 NUM eurjchem-119 763 5 , , PUNCT eurjchem-119 763 6     SPACE eurjchem-119 763 7 9500‐9510 9500‐9510 NUM eurjchem-119 763 8 . . PUNCT eurjchem-119 763 9     SPACE eurjchem-119 764 1 [ [ X eurjchem-119 764 2 91 91 NUM eurjchem-119 764 3 ] ] PUNCT eurjchem-119 764 4 . . PUNCT eurjchem-119 765 1 beljonne beljonne PROPN eurjchem-119 765 2 , , PUNCT eurjchem-119 765 3     SPACE eurjchem-119 765 4 d. d. PROPN eurjchem-119 765 5 ; ; PUNCT eurjchem-119 765 6     SPACE eurjchem-119 765 7 shuai shuai PROPN eurjchem-119 765 8 , , PUNCT eurjchem-119 765 9     SPACE eurjchem-119 765 10 z. z. PROPN eurjchem-119 765 11 ; ; PUNCT eurjchem-119 765 12     SPACE eurjchem-119 765 13 serranoandres serranoandre NOUN eurjchem-119 765 14 , , PUNCT eurjchem-119 765 15     SPACE eurjchem-119 765 16 l. l. PROPN eurjchem-119 765 17 ; ; PUNCT eurjchem-119 765 18     SPACE eurjchem-119 765 19 bredas breda NOUN eurjchem-119 765 20 , , PUNCT eurjchem-119 765 21     SPACE eurjchem-119 765 22 j. j. PROPN eurjchem-119 765 23     SPACE eurjchem-119 765 24 l. l. PROPN eurjchem-119 765 25     SPACE eurjchem-119 765 26 chem chem NOUN eurjchem-119 765 27 . . PUNCT eurjchem-119 765 28     SPACE eurjchem-119 765 29 phys phy NOUN eurjchem-119 765 30 . . PUNCT eurjchem-119 765 31     SPACE eurjchem-119 765 32 lett lett PROPN eurjchem-119 765 33 . . PUNCT eurjchem-119 765 34     SPACE eurjchem-119 765 35 1997 1997 NUM eurjchem-119 765 36 , , PUNCT eurjchem-119 765 37     SPACE eurjchem-119 765 38 279 279 NUM eurjchem-119 765 39 , , PUNCT eurjchem-119 765 40     SPACE eurjchem-119 765 41 1‐8 1‐8 NOUN eurjchem-119 765 42 . . PUNCT eurjchem-119 765 43     SPACE eurjchem-119 766 1 [ [ X eurjchem-119 766 2 92 92 NUM eurjchem-119 766 3 ] ] PUNCT eurjchem-119 766 4 . . PUNCT eurjchem-119 767 1 mikhailov mikhailov PROPN eurjchem-119 767 2 , , PUNCT eurjchem-119 767 3     SPACE eurjchem-119 767 4 i. i. NOUN eurjchem-119 767 5     SPACE eurjchem-119 767 6 a. a. NOUN eurjchem-119 767 7 ; ; PUNCT eurjchem-119 767 8     SPACE eurjchem-119 767 9 tafur tafur NOUN eurjchem-119 767 10 , , PUNCT eurjchem-119 767 11     SPACE eurjchem-119 767 12 s. s. PROPN eurjchem-119 767 13 ; ; PUNCT eurjchem-119 767 14     SPACE eurjchem-119 767 15 masunov masunov NOUN eurjchem-119 767 16 , , PUNCT eurjchem-119 767 17     SPACE eurjchem-119 767 18 a. a. NOUN eurjchem-119 767 19     SPACE eurjchem-119 767 20 e. e. PROPN eurjchem-119 767 21     SPACE eurjchem-119 767 22 phys phy NOUN eurjchem-119 767 23 . . PUNCT eurjchem-119 767 24     SPACE eurjchem-119 767 25 rev rev VERB eurjchem-119 767 26 . . PUNCT eurjchem-119 767 27     SPACE eurjchem-119 768 1 a a PRON eurjchem-119 768 2 : : PUNCT eurjchem-119 768 3     SPACE eurjchem-119 768 4 at at ADP eurjchem-119 768 5 . . PUNCT eurjchem-119 768 6     SPACE eurjchem-119 768 7 mol mol PROPN eurjchem-119 768 8 . . PUNCT eurjchem-119 768 9     SPACE eurjchem-119 768 10 opt opt PROPN eurjchem-119 768 11 . . PUNCT eurjchem-119 768 12     SPACE eurjchem-119 768 13 phys phy NOUN eurjchem-119 768 14 . . PUNCT eurjchem-119 768 15     SPACE eurjchem-119 768 16 2008 2008 NUM eurjchem-119 768 17 , , PUNCT eurjchem-119 768 18     SPACE eurjchem-119 768 19 77 77 NUM eurjchem-119 768 20 , , PUNCT eurjchem-119 768 21     SPACE eurjchem-119 768 22 012510‐11 012510‐11 NOUN eurjchem-119 768 23 . . PUNCT eurjchem-119 768 24     SPACE eurjchem-119 769 1 [ [ X eurjchem-119 769 2 93 93 NUM eurjchem-119 769 3 ] ] PUNCT eurjchem-119 769 4 . . PUNCT eurjchem-119 770 1 hashimoto hashimoto NOUN eurjchem-119 770 2 , , PUNCT eurjchem-119 770 3     SPACE eurjchem-119 770 4 t. t. PROPN eurjchem-119 770 5 ; ; PUNCT eurjchem-119 770 6     SPACE eurjchem-119 770 7 nakano nakano NOUN eurjchem-119 770 8 , , PUNCT eurjchem-119 770 9     SPACE eurjchem-119 770 10 h. h. PROPN eurjchem-119 770 11 ; ; PUNCT eurjchem-119 770 12     SPACE eurjchem-119 770 13 hirao hirao PROPN eurjchem-119 770 14 , , PUNCT eurjchem-119 770 15     SPACE eurjchem-119 770 16 k. k. PROPN eurjchem-119 770 17     SPACE eurjchem-119 770 18 j. j. PROPN eurjchem-119 770 19     SPACE eurjchem-119 770 20 chem chem NOUN eurjchem-119 770 21 . . PUNCT eurjchem-119 770 22     SPACE eurjchem-119 770 23 phys phy NOUN eurjchem-119 770 24 . . PUNCT eurjchem-119 770 25     SPACE eurjchem-119 770 26 1996 1996 NUM eurjchem-119 770 27 , , PUNCT eurjchem-119 770 28     SPACE eurjchem-119 770 29 104 104 NUM eurjchem-119 770 30 , , PUNCT eurjchem-119 770 31     SPACE eurjchem-119 770 32 6244‐ 6244‐ NUM eurjchem-119 770 33 6258 6258 NUM eurjchem-119 770 34 . . PUNCT eurjchem-119 770 35     SPACE eurjchem-119 771 1 [ [ X eurjchem-119 771 2 94 94 NUM eurjchem-119 771 3 ] ] PUNCT eurjchem-119 771 4 . . PUNCT eurjchem-119 772 1 pariser pariser NOUN eurjchem-119 772 2 , , PUNCT eurjchem-119 772 3     SPACE eurjchem-119 772 4 r. r. PROPN eurjchem-119 772 5     SPACE eurjchem-119 772 6 j. j. PROPN eurjchem-119 772 7     SPACE eurjchem-119 772 8 chem chem NOUN eurjchem-119 772 9 . . PUNCT eurjchem-119 772 10     SPACE eurjchem-119 772 11 phys phy NOUN eurjchem-119 772 12 . . PUNCT eurjchem-119 772 13     SPACE eurjchem-119 772 14 1956 1956 NUM eurjchem-119 772 15 , , PUNCT eurjchem-119 772 16     SPACE eurjchem-119 772 17 24 24 NUM eurjchem-119 772 18 , , PUNCT eurjchem-119 772 19     SPACE eurjchem-119 772 20 250‐268 250‐268 NUM eurjchem-119 772 21 . . PUNCT eurjchem-119 772 22     SPACE eurjchem-119 773 1 [ [ X eurjchem-119 773 2 95 95 NUM eurjchem-119 773 3 ] ] PUNCT eurjchem-119 773 4 . . PUNCT eurjchem-119 774 1 hirao hirao PROPN eurjchem-119 774 2 , , PUNCT eurjchem-119 774 3     SPACE eurjchem-119 774 4 k. k. PROPN eurjchem-119 774 5 ; ; PUNCT eurjchem-119 774 6     SPACE eurjchem-119 774 7 nakano nakano NOUN eurjchem-119 774 8 , , PUNCT eurjchem-119 774 9     SPACE eurjchem-119 774 10 h. h. PROPN eurjchem-119 774 11 ; ; PUNCT eurjchem-119 774 12     SPACE eurjchem-119 774 13 nakayama nakayama NOUN eurjchem-119 774 14 , , PUNCT eurjchem-119 774 15     SPACE eurjchem-119 774 16 k. k. PROPN eurjchem-119 774 17 ; ; PUNCT eurjchem-119 774 18     SPACE eurjchem-119 774 19 dupuis dupuis NOUN eurjchem-119 774 20 , , PUNCT eurjchem-119 774 21     SPACE eurjchem-119 774 22 m. m. NOUN eurjchem-119 774 23     SPACE eurjchem-119 774 24 j. j. PROPN eurjchem-119 774 25     SPACE eurjchem-119 774 26 chem chem NOUN eurjchem-119 774 27 . . PUNCT eurjchem-119 774 28     SPACE eurjchem-119 774 29 phys phy NOUN eurjchem-119 774 30 . . PUNCT eurjchem-119 774 31     SPACE eurjchem-119 774 32 1996 1996 NUM eurjchem-119 774 33 , , PUNCT eurjchem-119 774 34     SPACE eurjchem-119 774 35 105 105 NUM eurjchem-119 774 36 , , PUNCT eurjchem-119 774 37     SPACE eurjchem-119 774 38 9227‐9239 9227‐9239 NUM eurjchem-119 774 39 . . PUNCT eurjchem-119 774 40     SPACE eurjchem-119 775 1 [ [ X eurjchem-119 775 2 96 96 NUM eurjchem-119 775 3 ] ] PUNCT eurjchem-119 775 4 . . PUNCT eurjchem-119 776 1 malrieu malrieu VERB eurjchem-119 776 2 , , PUNCT eurjchem-119 776 3     SPACE eurjchem-119 776 4 j. j. PROPN eurjchem-119 776 5     SPACE eurjchem-119 776 6 p. p. PROPN eurjchem-119 776 7 ; ; PUNCT eurjchem-119 776 8     SPACE eurjchem-119 776 9 nebotgil nebotgil NOUN eurjchem-119 776 10 , , PUNCT eurjchem-119 776 11     SPACE eurjchem-119 776 12 i. i. NOUN eurjchem-119 776 13 ; ; PUNCT eurjchem-119 776 14     SPACE eurjchem-119 776 15 sanchezmarin sanchezmarin NOUN eurjchem-119 776 16 , , PUNCT eurjchem-119 776 17     SPACE eurjchem-119 776 18 j. j. PROPN eurjchem-119 776 19     SPACE eurjchem-119 776 20 pure pure ADJ eurjchem-119 776 21     SPACE eurjchem-119 776 22 appl appl NOUN eurjchem-119 776 23 . . PUNCT eurjchem-119 776 24     SPACE eurjchem-119 776 25 chem chem NOUN eurjchem-119 776 26 . . PUNCT eurjchem-119 776 27     SPACE eurjchem-119 776 28 1984 1984 NUM eurjchem-119 776 29 , , PUNCT eurjchem-119 776 30     SPACE eurjchem-119 776 31 56 56 NUM eurjchem-119 776 32 , , PUNCT eurjchem-119 776 33     SPACE eurjchem-119 776 34 1241‐1254 1241‐1254 NUM eurjchem-119 776 35 . . PUNCT eurjchem-119 776 36     SPACE eurjchem-119 777 1 [ [ X eurjchem-119 777 2 97 97 NUM eurjchem-119 777 3 ] ] PUNCT eurjchem-119 777 4 . . PUNCT eurjchem-119 778 1 glushkov glushkov PROPN eurjchem-119 778 2 , , PUNCT eurjchem-119 778 3     SPACE eurjchem-119 778 4 v. v. ADP eurjchem-119 778 5     SPACE eurjchem-119 778 6 n. n. NOUN eurjchem-119 778 7     SPACE eurjchem-119 778 8 opt opt PROPN eurjchem-119 778 9 . . PUNCT eurjchem-119 778 10     SPACE eurjchem-119 778 11 spectrosc spectrosc PROPN eurjchem-119 778 12 . . PUNCT eurjchem-119 778 13     SPACE eurjchem-119 778 14 2005 2005 NUM eurjchem-119 778 15 , , PUNCT eurjchem-119 778 16     SPACE eurjchem-119 778 17 99 99 NUM eurjchem-119 778 18 , , PUNCT eurjchem-119 778 19     SPACE eurjchem-119 778 20 684‐689 684‐689 NUM eurjchem-119 778 21 . . PUNCT eurjchem-119 778 22     SPACE eurjchem-119 779 1 [ [ X eurjchem-119 779 2 98 98 NUM eurjchem-119 779 3 ] ] PUNCT eurjchem-119 779 4 . . PUNCT eurjchem-119 780 1 löwdin löwdin VERB eurjchem-119 780 2 , , PUNCT eurjchem-119 780 3     SPACE eurjchem-119 780 4 p.‐o p.‐o PROPN eurjchem-119 780 5 . . PUNCT eurjchem-119 780 6 ; ; PUNCT eurjchem-119 780 7     SPACE eurjchem-119 780 8 shull shull PROPN eurjchem-119 780 9 , , PUNCT eurjchem-119 780 10     SPACE eurjchem-119 780 11 h. h. NOUN eurjchem-119 780 12     SPACE eurjchem-119 780 13 phys phy NOUN eurjchem-119 780 14 . . PUNCT eurjchem-119 780 15     SPACE eurjchem-119 780 16 rev rev VERB eurjchem-119 780 17 . . PUNCT eurjchem-119 780 18     SPACE eurjchem-119 780 19 1956 1956 NUM eurjchem-119 780 20 , , PUNCT eurjchem-119 780 21     SPACE eurjchem-119 780 22 101 101 NUM eurjchem-119 780 23 , , PUNCT eurjchem-119 780 24     SPACE eurjchem-119 780 25 1730 1730 NUM eurjchem-119 780 26 . . PUNCT eurjchem-119 780 27     SPACE eurjchem-119 781 1 [ [ X eurjchem-119 781 2 99 99 NUM eurjchem-119 781 3 ] ] PUNCT eurjchem-119 781 4 . . PUNCT eurjchem-119 781 5 headgordon headgordon PROPN eurjchem-119 781 6 , , PUNCT eurjchem-119 781 7     SPACE eurjchem-119 781 8 m. m. NOUN eurjchem-119 781 9 ; ; PUNCT eurjchem-119 781 10     SPACE eurjchem-119 781 11 rico rico PROPN eurjchem-119 781 12 , , PUNCT eurjchem-119 781 13     SPACE eurjchem-119 781 14 r. r. PROPN eurjchem-119 781 15     SPACE eurjchem-119 781 16 j. j. PROPN eurjchem-119 781 17 ; ; PUNCT eurjchem-119 781 18     SPACE eurjchem-119 781 19 oumi oumi ADJ eurjchem-119 781 20 , , PUNCT eurjchem-119 781 21     SPACE eurjchem-119 781 22 m. m. NOUN eurjchem-119 781 23 ; ; PUNCT eurjchem-119 781 24     SPACE eurjchem-119 781 25 lee lee PROPN eurjchem-119 781 26 , , PUNCT eurjchem-119 781 27     SPACE eurjchem-119 781 28 t. t. PROPN eurjchem-119 781 29     SPACE eurjchem-119 781 30 j. j. PROPN eurjchem-119 781 31     SPACE eurjchem-119 781 32 chem chem NOUN eurjchem-119 781 33 . . PUNCT eurjchem-119 781 34     SPACE eurjchem-119 782 1 phys phy NOUN eurjchem-119 782 2 . . PUNCT eurjchem-119 782 3     SPACE eurjchem-119 782 4 lett lett PROPN eurjchem-119 782 5 . . PUNCT eurjchem-119 782 6     SPACE eurjchem-119 782 7 1994 1994 NUM eurjchem-119 782 8 , , PUNCT eurjchem-119 782 9     SPACE eurjchem-119 782 10 219 219 NUM eurjchem-119 782 11 , , PUNCT eurjchem-119 782 12     SPACE eurjchem-119 782 13 21‐29 21‐29 NUM eurjchem-119 782 14 . . PUNCT eurjchem-119 782 15     SPACE eurjchem-119 783 1 [ [ X eurjchem-119 783 2 100 100 NUM eurjchem-119 783 3 ] ] PUNCT eurjchem-119 783 4 . . PUNCT eurjchem-119 784 1 kurashige kurashige PROPN eurjchem-119 784 2 , , PUNCT eurjchem-119 784 3     SPACE eurjchem-119 784 4 y. y. PROPN eurjchem-119 784 5 ; ; PUNCT eurjchem-119 784 6     SPACE eurjchem-119 784 7 nakano nakano NOUN eurjchem-119 784 8 , , PUNCT eurjchem-119 784 9     SPACE eurjchem-119 784 10 h. h. PROPN eurjchem-119 784 11 ; ; PUNCT eurjchem-119 784 12     SPACE eurjchem-119 784 13 nakao nakao NOUN eurjchem-119 784 14 , , PUNCT eurjchem-119 784 15     SPACE eurjchem-119 784 16 y. y. NOUN eurjchem-119 784 17 ; ; PUNCT eurjchem-119 784 18     SPACE eurjchem-119 784 19 hirao hirao NOUN eurjchem-119 784 20 , , PUNCT eurjchem-119 784 21     SPACE eurjchem-119 784 22 k. k. PROPN eurjchem-119 784 23     SPACE eurjchem-119 784 24 chem chem NOUN eurjchem-119 784 25 . . PUNCT eurjchem-119 784 26     SPACE eurjchem-119 785 1 phys phy NOUN eurjchem-119 785 2 . . PUNCT eurjchem-119 785 3     SPACE eurjchem-119 785 4 lett lett PROPN eurjchem-119 785 5 . . PUNCT eurjchem-119 785 6     SPACE eurjchem-119 785 7 2004 2004 NUM eurjchem-119 785 8 , , PUNCT eurjchem-119 785 9     SPACE eurjchem-119 785 10 400 400 NUM eurjchem-119 785 11 , , PUNCT eurjchem-119 785 12     SPACE eurjchem-119 785 13 425‐429 425‐429 PROPN eurjchem-119 785 14 . . PUNCT eurjchem-119 785 15     SPACE eurjchem-119 786 1 [ [ X eurjchem-119 786 2 101 101 NUM eurjchem-119 786 3 ] ] PUNCT eurjchem-119 786 4 . . PUNCT eurjchem-119 786 5 sekino sekino PROPN eurjchem-119 786 6 , , PUNCT eurjchem-119 786 7     SPACE eurjchem-119 786 8 h. h. PROPN eurjchem-119 786 9 ; ; PUNCT eurjchem-119 786 10     SPACE eurjchem-119 786 11 bartlett bartlett PROPN eurjchem-119 786 12 , , PUNCT eurjchem-119 786 13     SPACE eurjchem-119 786 14 r. r. PROPN eurjchem-119 786 15     SPACE eurjchem-119 786 16 j. j. PROPN eurjchem-119 786 17     SPACE eurjchem-119 786 18 adv adv PROPN eurjchem-119 786 19 . . PUNCT eurjchem-119 786 20     SPACE eurjchem-119 786 21 quantum quantum NOUN eurjchem-119 786 22     SPACE eurjchem-119 786 23 chem chem NOUN eurjchem-119 786 24 . . PUNCT eurjchem-119 786 25     SPACE eurjchem-119 786 26 1999 1999 NUM eurjchem-119 786 27 , , PUNCT eurjchem-119 786 28     SPACE eurjchem-119 786 29 35 35 NUM eurjchem-119 786 30 , , PUNCT eurjchem-119 786 31     SPACE eurjchem-119 786 32 149‐173 149‐173 PROPN eurjchem-119 786 33 . . PUNCT eurjchem-119 786 34     SPACE eurjchem-119 787 1 [ [ X eurjchem-119 787 2 102 102 NUM eurjchem-119 787 3 ] ] PUNCT eurjchem-119 787 4 . . PUNCT eurjchem-119 788 1 nakatsuji nakatsuji PROPN eurjchem-119 788 2 , , PUNCT eurjchem-119 788 3     SPACE eurjchem-119 788 4 h. h. NOUN eurjchem-119 788 5     SPACE eurjchem-119 788 6 chem chem NOUN eurjchem-119 788 7 . . PUNCT eurjchem-119 788 8     SPACE eurjchem-119 788 9 phys phy NOUN eurjchem-119 788 10 . . PUNCT eurjchem-119 788 11     SPACE eurjchem-119 788 12 lett lett PROPN eurjchem-119 788 13 . . PUNCT eurjchem-119 788 14     SPACE eurjchem-119 788 15 1991 1991 NUM eurjchem-119 788 16 , , PUNCT eurjchem-119 788 17     SPACE eurjchem-119 788 18 177 177 NUM eurjchem-119 788 19 , , PUNCT eurjchem-119 788 20     SPACE eurjchem-119 788 21 331‐337 331‐337 NOUN eurjchem-119 788 22 . . PUNCT eurjchem-119 788 23     SPACE eurjchem-119 789 1 [ [ X eurjchem-119 789 2 103 103 NUM eurjchem-119 789 3 ] ] PUNCT eurjchem-119 789 4 . . PUNCT eurjchem-119 789 5 saha saha PROPN eurjchem-119 789 6 , , PUNCT eurjchem-119 789 7     SPACE eurjchem-119 789 8 b. b. PROPN eurjchem-119 789 9 ; ; PUNCT eurjchem-119 789 10     SPACE eurjchem-119 789 11 ehara ehara NOUN eurjchem-119 789 12 , , PUNCT eurjchem-119 789 13     SPACE eurjchem-119 789 14 m. m. NOUN eurjchem-119 789 15 ; ; PUNCT eurjchem-119 789 16     SPACE eurjchem-119 789 17 nakatsuji nakatsuji NOUN eurjchem-119 789 18 , , PUNCT eurjchem-119 789 19     SPACE eurjchem-119 789 20 h. h. PROPN eurjchem-119 789 21     SPACE eurjchem-119 789 22 j. j. PROPN eurjchem-119 789 23     SPACE eurjchem-119 789 24 chem chem NOUN eurjchem-119 789 25 . . PUNCT eurjchem-119 789 26     SPACE eurjchem-119 789 27 phys phy NOUN eurjchem-119 789 28 . . PUNCT eurjchem-119 789 29     SPACE eurjchem-119 789 30 2006 2006 NUM eurjchem-119 789 31 , , PUNCT eurjchem-119 789 32     SPACE eurjchem-119 789 33 125 125 NUM eurjchem-119 789 34 , , PUNCT eurjchem-119 789 35     SPACE eurjchem-119 789 36 014316‐14 014316‐14 PUNCT eurjchem-119 789 37 . . PUNCT eurjchem-119 789 38     SPACE eurjchem-119 790 1 [ [ X eurjchem-119 790 2 104 104 NUM eurjchem-119 790 3 ] ] PUNCT eurjchem-119 790 4 . . PUNCT eurjchem-119 791 1 kitao kitao PROPN eurjchem-119 791 2 , , PUNCT eurjchem-119 791 3     SPACE eurjchem-119 791 4 o. o. PROPN eurjchem-119 791 5 ; ; PUNCT eurjchem-119 791 6     SPACE eurjchem-119 791 7 nakatsuji nakatsuji PROPN eurjchem-119 791 8 , , PUNCT eurjchem-119 791 9     SPACE eurjchem-119 791 10 h. h. NOUN eurjchem-119 791 11     SPACE eurjchem-119 791 12 chem chem NOUN eurjchem-119 791 13 . . PUNCT eurjchem-119 791 14     SPACE eurjchem-119 791 15 phys phy NOUN eurjchem-119 791 16 . . PUNCT eurjchem-119 791 17     SPACE eurjchem-119 791 18 lett lett PROPN eurjchem-119 791 19 . . PUNCT eurjchem-119 791 20     SPACE eurjchem-119 791 21 1988 1988 NUM eurjchem-119 791 22 , , PUNCT eurjchem-119 791 23     SPACE eurjchem-119 791 24 143 143 NUM eurjchem-119 791 25 , , PUNCT eurjchem-119 791 26     SPACE eurjchem-119 791 27 528‐534 528‐534 NUM eurjchem-119 791 28 . . PUNCT eurjchem-119 791 29     SPACE eurjchem-119 792 1 [ [ X eurjchem-119 792 2 105 105 NUM eurjchem-119 792 3 ] ] PUNCT eurjchem-119 792 4 . . PUNCT eurjchem-119 793 1 ostojic ostojic PROPN eurjchem-119 793 2 , , PUNCT eurjchem-119 793 3     SPACE eurjchem-119 793 4 b. b. PROPN eurjchem-119 793 5 ; ; PUNCT eurjchem-119 793 6     SPACE eurjchem-119 793 7 domcke domcke NOUN eurjchem-119 793 8 , , PUNCT eurjchem-119 793 9     SPACE eurjchem-119 793 10 w. w. PROPN eurjchem-119 793 11     SPACE eurjchem-119 793 12 chem chem NOUN eurjchem-119 793 13 . . PUNCT eurjchem-119 793 14     SPACE eurjchem-119 793 15 phys phy NOUN eurjchem-119 793 16 . . PUNCT eurjchem-119 793 17     SPACE eurjchem-119 794 1 2001 2001 NUM eurjchem-119 794 2 , , PUNCT eurjchem-119 794 3     SPACE eurjchem-119 794 4 269 269 NUM eurjchem-119 794 5 , , PUNCT eurjchem-119 794 6     SPACE eurjchem-119 794 7 1‐10 1‐10 NUM eurjchem-119 794 8 . . PUNCT eurjchem-119 794 9     SPACE eurjchem-119 795 1 [ [ X eurjchem-119 795 2 106 106 NUM eurjchem-119 795 3 ] ] PUNCT eurjchem-119 795 4 . . PUNCT eurjchem-119 796 1 kawski kawski PROPN eurjchem-119 796 2 , , PUNCT eurjchem-119 796 3     SPACE eurjchem-119 796 4 a. a. NOUN eurjchem-119 796 5 ; ; PUNCT eurjchem-119 796 6     SPACE eurjchem-119 796 7 kuklinski kuklinski VERB eurjchem-119 796 8 , , PUNCT eurjchem-119 796 9     SPACE eurjchem-119 796 10 b. b. PROPN eurjchem-119 796 11 ; ; PUNCT eurjchem-119 796 12     SPACE eurjchem-119 796 13 bojarski bojarski VERB eurjchem-119 796 14 , , PUNCT eurjchem-119 796 15     SPACE eurjchem-119 796 16 p. p. NOUN eurjchem-119 796 17     SPACE eurjchem-119 796 18 chem chem NOUN eurjchem-119 796 19 . . PUNCT eurjchem-119 796 20     SPACE eurjchem-119 796 21 phys phy NOUN eurjchem-119 796 22 . . PUNCT eurjchem-119 796 23     SPACE eurjchem-119 797 1 2006 2006 NUM eurjchem-119 797 2 , , PUNCT eurjchem-119 797 3     SPACE eurjchem-119 797 4 330 330 NUM eurjchem-119 797 5 , , PUNCT eurjchem-119 797 6     SPACE eurjchem-119 797 7 307‐312 307‐312 NUM eurjchem-119 797 8 . . PUNCT eurjchem-119 797 9     SPACE eurjchem-119 798 1 [ [ X eurjchem-119 798 2 107 107 NUM eurjchem-119 798 3 ] ] PUNCT eurjchem-119 798 4 . . PUNCT eurjchem-119 798 5 bublitz bublitz PROPN eurjchem-119 798 6 , , PUNCT eurjchem-119 798 7     SPACE eurjchem-119 798 8 g. g. PROPN eurjchem-119 798 9     SPACE eurjchem-119 798 10 u. u. PROPN eurjchem-119 798 11 ; ; PUNCT eurjchem-119 798 12     SPACE eurjchem-119 798 13 boxer boxer NOUN eurjchem-119 798 14 , , PUNCT eurjchem-119 798 15     SPACE eurjchem-119 798 16 s. s. PROPN eurjchem-119 798 17     SPACE eurjchem-119 798 18 g. g. PROPN eurjchem-119 798 19     SPACE eurjchem-119 798 20 annu annu NOUN eurjchem-119 798 21 . . PUNCT eurjchem-119 798 22     SPACE eurjchem-119 798 23 rev rev VERB eurjchem-119 798 24 . . PROPN eurjchem-119 798 25     SPACE eurjchem-119 798 26 phys phy NOUN eurjchem-119 798 27 . . PUNCT eurjchem-119 798 28     SPACE eurjchem-119 798 29 chem chem NOUN eurjchem-119 798 30 . . PUNCT eurjchem-119 798 31     SPACE eurjchem-119 799 1 1997 1997 NUM eurjchem-119 799 2 , , PUNCT eurjchem-119 799 3     SPACE eurjchem-119 799 4 48 48 NUM eurjchem-119 799 5 , , PUNCT eurjchem-119 799 6     SPACE eurjchem-119 799 7 213‐242 213‐242 NOUN eurjchem-119 799 8 . . PUNCT eurjchem-119 799 9     SPACE eurjchem-119 800 1 [ [ X eurjchem-119 800 2 108 108 NUM eurjchem-119 800 3 ] ] PUNCT eurjchem-119 800 4 . . PUNCT eurjchem-119 801 1 korter korter PROPN eurjchem-119 801 2 , , PUNCT eurjchem-119 801 3     SPACE eurjchem-119 801 4 t. t. PROPN eurjchem-119 801 5     SPACE eurjchem-119 801 6 m. m. NOUN eurjchem-119 801 7 ; ; PUNCT eurjchem-119 801 8     SPACE eurjchem-119 801 9 borst borst X eurjchem-119 801 10 , , PUNCT eurjchem-119 801 11     SPACE eurjchem-119 801 12 d. d. PROPN eurjchem-119 801 13     SPACE eurjchem-119 801 14 r. r. PROPN eurjchem-119 801 15 ; ; PUNCT eurjchem-119 801 16     SPACE eurjchem-119 801 17 butler butler NOUN eurjchem-119 801 18 , , PUNCT eurjchem-119 801 19     SPACE eurjchem-119 801 20 c. c. PROPN eurjchem-119 801 21     SPACE eurjchem-119 801 22 j. j. PROPN eurjchem-119 801 23 ; ; PUNCT eurjchem-119 801 24     SPACE eurjchem-119 801 25 pratt pratt PROPN eurjchem-119 801 26 , , PUNCT eurjchem-119 801 27     SPACE eurjchem-119 801 28 d. d. PROPN eurjchem-119 801 29     SPACE eurjchem-119 801 30 w. w. PROPN eurjchem-119 801 31     SPACE eurjchem-119 801 32 j. j. PROPN eurjchem-119 801 33     SPACE eurjchem-119 801 34 am be AUX eurjchem-119 801 35 . . PUNCT eurjchem-119 801 36     SPACE eurjchem-119 801 37 chem chem NOUN eurjchem-119 801 38 . . PUNCT eurjchem-119 801 39     SPACE eurjchem-119 801 40 soc soc PROPN eurjchem-119 801 41 . . PUNCT eurjchem-119 801 42     SPACE eurjchem-119 802 1 2001 2001 NUM eurjchem-119 802 2 , , PUNCT eurjchem-119 802 3     SPACE eurjchem-119 802 4 123 123 NUM eurjchem-119 802 5 , , PUNCT eurjchem-119 802 6     SPACE eurjchem-119 802 7 96‐99 96‐99 NUM eurjchem-119 802 8 . . PUNCT eurjchem-119 802 9     SPACE eurjchem-119 803 1 [ [ X eurjchem-119 803 2 109 109 NUM eurjchem-119 803 3 ] ] PUNCT eurjchem-119 803 4 . . PUNCT eurjchem-119 804 1 nakayama nakayama PROPN eurjchem-119 804 2 , , PUNCT eurjchem-119 804 3     SPACE eurjchem-119 804 4 k. k. PROPN eurjchem-119 804 5 ; ; PUNCT eurjchem-119 804 6     SPACE eurjchem-119 804 7 nakano nakano NOUN eurjchem-119 804 8 , , PUNCT eurjchem-119 804 9     SPACE eurjchem-119 804 10 h. h. NOUN eurjchem-119 804 11 ; ; PUNCT eurjchem-119 804 12     SPACE eurjchem-119 804 13 hirao hirao NOUN eurjchem-119 804 14 , , PUNCT eurjchem-119 804 15     SPACE eurjchem-119 804 16 k. k. PROPN eurjchem-119 804 17     SPACE eurjchem-119 804 18 int int NOUN eurjchem-119 804 19 . . PUNCT eurjchem-119 804 20     SPACE eurjchem-119 804 21 j. j. PROPN eurjchem-119 804 22     SPACE eurjchem-119 804 23 quantum quantum NOUN eurjchem-119 804 24     SPACE eurjchem-119 804 25 chem chem NOUN eurjchem-119 804 26     SPACE eurjchem-119 804 27 1998 1998 NUM eurjchem-119 804 28 , , PUNCT eurjchem-119 804 29     SPACE eurjchem-119 804 30 66 66 NUM eurjchem-119 804 31 , , PUNCT eurjchem-119 804 32     SPACE eurjchem-119 804 33 157‐175 157‐175 NUM eurjchem-119 804 34 . . PUNCT eurjchem-119 804 35     SPACE eurjchem-119 805 1 [ [ X eurjchem-119 805 2 110 110 NUM eurjchem-119 805 3 ] ] PUNCT eurjchem-119 805 4 . . PUNCT eurjchem-119 806 1 dunning dun VERB eurjchem-119 806 2 , , PUNCT eurjchem-119 806 3     SPACE eurjchem-119 806 4 t. t. PROPN eurjchem-119 806 5     SPACE eurjchem-119 806 6 h. h. PROPN eurjchem-119 806 7     SPACE eurjchem-119 806 8 j. j. PROPN eurjchem-119 806 9     SPACE eurjchem-119 806 10 chem chem NOUN eurjchem-119 806 11 . . PUNCT eurjchem-119 806 12     SPACE eurjchem-119 806 13 phys phy NOUN eurjchem-119 806 14 . . PUNCT eurjchem-119 806 15     SPACE eurjchem-119 806 16 1989 1989 NUM eurjchem-119 806 17 , , PUNCT eurjchem-119 806 18     SPACE eurjchem-119 806 19 90 90 NUM eurjchem-119 806 20 , , PUNCT eurjchem-119 806 21     SPACE eurjchem-119 806 22 1007‐1023 1007‐1023 NUM eurjchem-119 806 23 . . PUNCT eurjchem-119 806 24     SPACE eurjchem-119 807 1 [ [ X eurjchem-119 807 2 111 111 NUM eurjchem-119 807 3 ] ] PUNCT eurjchem-119 807 4 . . PUNCT eurjchem-119 808 1 stanton stanton PROPN eurjchem-119 808 2 , , PUNCT eurjchem-119 808 3     SPACE eurjchem-119 808 4 j. j. PROPN eurjchem-119 808 5     SPACE eurjchem-119 808 6 f. f. PROPN eurjchem-119 808 7 ; ; PUNCT eurjchem-119 808 8     SPACE eurjchem-119 808 9 gauss gauss NOUN eurjchem-119 808 10 , , PUNCT eurjchem-119 808 11     SPACE eurjchem-119 808 12 j. j. PROPN eurjchem-119 808 13 ; ; PUNCT eurjchem-119 808 14     SPACE eurjchem-119 808 15 watts watt NOUN eurjchem-119 808 16 , , PUNCT eurjchem-119 808 17     SPACE eurjchem-119 808 18 j. j. PROPN eurjchem-119 808 19     SPACE eurjchem-119 808 20 d. d. PROPN eurjchem-119 808 21 ; ; PUNCT eurjchem-119 808 22     SPACE eurjchem-119 808 23 lauderdale lauderdale PROPN eurjchem-119 808 24 , , PUNCT eurjchem-119 808 25     SPACE eurjchem-119 808 26 w. w. PROPN eurjchem-119 808 27     SPACE eurjchem-119 808 28 j. j. PROPN eurjchem-119 808 29 ; ; PUNCT eurjchem-119 808 30     SPACE eurjchem-119 808 31 bartlett bartlett NOUN eurjchem-119 808 32 , , PUNCT eurjchem-119 808 33     SPACE eurjchem-119 808 34 r. r. PROPN eurjchem-119 808 35     SPACE eurjchem-119 808 36 j. j. PROPN eurjchem-119 808 37 ; ; PUNCT eurjchem-119 808 38     SPACE eurjchem-119 808 39 quantum quantum NOUN eurjchem-119 808 40     SPACE eurjchem-119 808 41 theory theory NOUN eurjchem-119 808 42     SPACE eurjchem-119 808 43 project project NOUN eurjchem-119 808 44 ; ; PUNCT eurjchem-119 808 45     SPACE eurjchem-119 808 46 departments department NOUN eurjchem-119 808 47     SPACE eurjchem-119 808 48 of of ADP eurjchem-119 808 49     SPACE eurjchem-119 808 50 chemistry chemistry NOUN eurjchem-119 808 51     SPACE eurjchem-119 808 52 and and CCONJ eurjchem-119 808 53     SPACE eurjchem-119 808 54 physics physics NOUN eurjchem-119 808 55 , , PUNCT eurjchem-119 808 56     SPACE eurjchem-119 808 57 university university NOUN eurjchem-119 808 58     SPACE eurjchem-119 808 59 of of ADP eurjchem-119 808 60     SPACE eurjchem-119 808 61 florida florida PROPN eurjchem-119 808 62 : : PUNCT eurjchem-119 808 63     SPACE eurjchem-119 808 64 gainesville gainesville NOUN eurjchem-119 808 65     SPACE eurjchem-119 808 66 fl fl PROPN eurjchem-119 808 67 , , PUNCT eurjchem-119 808 68     SPACE eurjchem-119 808 69 1993 1993 NUM eurjchem-119 808 70 . . PUNCT eurjchem-119 808 71     SPACE eurjchem-119 809 1 [ [ X eurjchem-119 809 2 112 112 NUM eurjchem-119 809 3 ] ] PUNCT eurjchem-119 809 4 . . PUNCT eurjchem-119 809 5 frisch frisch PROPN eurjchem-119 809 6 , , PUNCT eurjchem-119 809 7     SPACE eurjchem-119 809 8 m. m. NOUN eurjchem-119 809 9     SPACE eurjchem-119 809 10 j. j. PROPN eurjchem-119 809 11 ; ; PUNCT eurjchem-119 809 12     SPACE eurjchem-119 809 13 trucks truck NOUN eurjchem-119 809 14 , , PUNCT eurjchem-119 809 15     SPACE eurjchem-119 809 16 g. g. PROPN eurjchem-119 809 17     SPACE eurjchem-119 809 18 w. w. PROPN eurjchem-119 809 19 ; ; PUNCT eurjchem-119 809 20     SPACE eurjchem-119 809 21 schlegel schlegel PROPN eurjchem-119 809 22 , , PUNCT eurjchem-119 809 23     SPACE eurjchem-119 809 24 h. h. PROPN eurjchem-119 809 25     SPACE eurjchem-119 809 26 b. b. PROPN eurjchem-119 809 27 ; ; PUNCT eurjchem-119 809 28     SPACE eurjchem-119 809 29 scuseria scuseria PROPN eurjchem-119 809 30 , , PUNCT eurjchem-119 809 31     SPACE eurjchem-119 809 32 g. g. PROPN eurjchem-119 809 33     SPACE eurjchem-119 809 34 e. e. PROPN eurjchem-119 809 35 ; ; PUNCT eurjchem-119 809 36     SPACE eurjchem-119 809 37 robb robb NOUN eurjchem-119 809 38 , , PUNCT eurjchem-119 809 39     SPACE eurjchem-119 809 40 m. m. NOUN eurjchem-119 809 41     SPACE eurjchem-119 809 42 a. a. NOUN eurjchem-119 809 43 ; ; PUNCT eurjchem-119 809 44     SPACE eurjchem-119 809 45 cheeseman cheeseman NOUN eurjchem-119 809 46 , , PUNCT eurjchem-119 809 47     SPACE eurjchem-119 809 48 j. j. PROPN eurjchem-119 809 49     SPACE eurjchem-119 809 50 r. r. PROPN eurjchem-119 809 51 ; ; PUNCT eurjchem-119 809 52     SPACE eurjchem-119 809 53 montgomery montgomery PROPN eurjchem-119 809 54 , , PUNCT eurjchem-119 809 55     SPACE eurjchem-119 809 56 j. j. PROPN eurjchem-119 809 57 , , PUNCT eurjchem-119 809 58     SPACE eurjchem-119 809 59 j. j. PROPN eurjchem-119 809 60     SPACE eurjchem-119 809 61 a. a. NOUN eurjchem-119 809 62     SPACE eurjchem-119 809 63 ; ; PUNCT eurjchem-119 809 64     SPACE eurjchem-119 809 65 vreven vreven ADJ eurjchem-119 809 66 , , PUNCT eurjchem-119 809 67     SPACE eurjchem-119 809 68 t. t. NOUN eurjchem-119 809 69 ; ; PUNCT eurjchem-119 809 70     SPACE eurjchem-119 809 71 kudin kudin PROPN eurjchem-119 809 72 , , PUNCT eurjchem-119 809 73     SPACE eurjchem-119 809 74 k. k. PROPN eurjchem-119 809 75     SPACE eurjchem-119 809 76 n. n. PROPN eurjchem-119 809 77 ; ; PUNCT eurjchem-119 809 78     SPACE eurjchem-119 809 79 burant burant NOUN eurjchem-119 809 80 , , PUNCT eurjchem-119 809 81     SPACE eurjchem-119 809 82 j. j. PROPN eurjchem-119 809 83     SPACE eurjchem-119 809 84 c. c. PROPN eurjchem-119 809 85 ; ; PUNCT eurjchem-119 809 86     SPACE eurjchem-119 809 87 millam millam ADJ eurjchem-119 809 88 , , PUNCT eurjchem-119 809 89     SPACE eurjchem-119 809 90 j. j. PROPN eurjchem-119 809 91     SPACE eurjchem-119 809 92 m. m. NOUN eurjchem-119 809 93 ; ; PUNCT eurjchem-119 809 94     SPACE eurjchem-119 809 95 iyengar iyengar ADJ eurjchem-119 809 96 , , PUNCT eurjchem-119 809 97     SPACE eurjchem-119 809 98 s. s. PROPN eurjchem-119 809 99     SPACE eurjchem-119 809 100 s. s. PROPN eurjchem-119 809 101 ; ; PUNCT eurjchem-119 809 102     SPACE eurjchem-119 809 103 tomasi tomasi NOUN eurjchem-119 809 104 , , PUNCT eurjchem-119 809 105     SPACE eurjchem-119 809 106 j. j. PROPN eurjchem-119 809 107 ; ; PUNCT eurjchem-119 809 108     SPACE eurjchem-119 809 109 barone barone PROPN eurjchem-119 809 110 , , PUNCT eurjchem-119 809 111     SPACE eurjchem-119 809 112 v. v. PROPN eurjchem-119 809 113 ; ; PUNCT eurjchem-119 809 114     SPACE eurjchem-119 809 115 mennucci mennucci NOUN eurjchem-119 809 116 , , PUNCT eurjchem-119 809 117     SPACE eurjchem-119 809 118 b. b. PROPN eurjchem-119 809 119 ; ; PUNCT eurjchem-119 809 120     SPACE eurjchem-119 809 121 cossi cossi NOUN eurjchem-119 809 122 , , PUNCT eurjchem-119 809 123     SPACE eurjchem-119 809 124 m. m. NOUN eurjchem-119 809 125 ; ; PUNCT eurjchem-119 809 126     SPACE eurjchem-119 809 127 scalmani scalmani NOUN eurjchem-119 809 128 , , PUNCT eurjchem-119 809 129     SPACE eurjchem-119 809 130 g. g. NOUN eurjchem-119 809 131 ; ; PUNCT eurjchem-119 809 132     SPACE eurjchem-119 809 133 rega rega PROPN eurjchem-119 809 134 , , PUNCT eurjchem-119 809 135     SPACE eurjchem-119 809 136 n. n. NOUN eurjchem-119 809 137 ; ; PUNCT eurjchem-119 809 138     SPACE eurjchem-119 809 139 petersson petersson NOUN eurjchem-119 809 140 , , PUNCT eurjchem-119 809 141     SPACE eurjchem-119 809 142 g. g. NOUN eurjchem-119 809 143     SPACE eurjchem-119 809 144 a. a. NOUN eurjchem-119 809 145 ; ; PUNCT eurjchem-119 809 146     SPACE eurjchem-119 809 147 nakatsuji nakatsuji PROPN eurjchem-119 809 148 , , PUNCT eurjchem-119 809 149     SPACE eurjchem-119 809 150 h. h. PROPN eurjchem-119 809 151 ; ; PUNCT eurjchem-119 809 152     SPACE eurjchem-119 809 153 hada hada PROPN eurjchem-119 809 154 , , PUNCT eurjchem-119 809 155     SPACE eurjchem-119 809 156 m. m. NOUN eurjchem-119 809 157 ; ; PUNCT eurjchem-119 809 158     SPACE eurjchem-119 809 159 ehara ehara NOUN eurjchem-119 809 160 , , PUNCT eurjchem-119 809 161     SPACE eurjchem-119 809 162 m. m. NOUN eurjchem-119 809 163 ; ; PUNCT eurjchem-119 809 164     SPACE eurjchem-119 809 165 toyota toyota PROPN eurjchem-119 809 166 , , PUNCT eurjchem-119 809 167     SPACE eurjchem-119 809 168 k. k. PROPN eurjchem-119 809 169 ; ; PUNCT eurjchem-119 809 170     SPACE eurjchem-119 809 171 fukuda fukuda NOUN eurjchem-119 809 172 , , PUNCT eurjchem-119 809 173     SPACE eurjchem-119 809 174 r. r. PROPN eurjchem-119 809 175 ; ; PUNCT eurjchem-119 809 176     SPACE eurjchem-119 809 177 hasegawa hasegawa PROPN eurjchem-119 809 178 , , PUNCT eurjchem-119 809 179     SPACE eurjchem-119 809 180 j. j. PROPN eurjchem-119 809 181 ; ; PUNCT eurjchem-119 809 182     SPACE eurjchem-119 809 183 ishida ishida PROPN eurjchem-119 809 184 , , PUNCT eurjchem-119 809 185     SPACE eurjchem-119 809 186 m. m. NOUN eurjchem-119 809 187 ; ; PUNCT eurjchem-119 809 188     SPACE eurjchem-119 809 189 nakajima nakajima PROPN eurjchem-119 809 190 , , PUNCT eurjchem-119 809 191     SPACE eurjchem-119 809 192 t. t. PROPN eurjchem-119 809 193 ; ; PUNCT eurjchem-119 809 194     SPACE eurjchem-119 809 195 honda honda NOUN eurjchem-119 809 196 , , PUNCT eurjchem-119 809 197     SPACE eurjchem-119 809 198 y. y. NOUN eurjchem-119 809 199 ; ; PUNCT eurjchem-119 809 200     SPACE eurjchem-119 809 201 kitao kitao NOUN eurjchem-119 809 202 , , PUNCT eurjchem-119 809 203     SPACE eurjchem-119 809 204 o. o. PROPN eurjchem-119 809 205 ; ; PUNCT eurjchem-119 809 206     SPACE eurjchem-119 809 207 nakai nakai PROPN eurjchem-119 809 208 , , PUNCT eurjchem-119 809 209     SPACE eurjchem-119 809 210 h. h. PROPN eurjchem-119 809 211 ; ; PUNCT eurjchem-119 809 212     SPACE eurjchem-119 809 213 klene klene NOUN eurjchem-119 809 214 , , PUNCT eurjchem-119 809 215     SPACE eurjchem-119 809 216 m. m. NOUN eurjchem-119 809 217 ; ; PUNCT eurjchem-119 809 218     SPACE eurjchem-119 809 219 li li PROPN eurjchem-119 809 220 , , PUNCT eurjchem-119 809 221     SPACE eurjchem-119 809 222 x. x. NOUN eurjchem-119 809 223 ; ; PUNCT eurjchem-119 809 224     SPACE eurjchem-119 809 225 knox knox PROPN eurjchem-119 809 226 , , PUNCT eurjchem-119 809 227     SPACE eurjchem-119 809 228 j. j. PROPN eurjchem-119 809 229     SPACE eurjchem-119 809 230 e. e. PROPN eurjchem-119 809 231 ; ; PUNCT eurjchem-119 809 232     SPACE eurjchem-119 809 233 hratchian hratchian ADJ eurjchem-119 809 234 , , PUNCT eurjchem-119 809 235     SPACE eurjchem-119 809 236 h. h. PROPN eurjchem-119 809 237     SPACE eurjchem-119 809 238 p. p. NOUN eurjchem-119 809 239 ; ; PUNCT eurjchem-119 809 240     SPACE eurjchem-119 809 241 cross cross NOUN eurjchem-119 809 242 , , PUNCT eurjchem-119 809 243     SPACE eurjchem-119 809 244 j. j. PROPN eurjchem-119 809 245     SPACE eurjchem-119 809 246 b. b. PROPN eurjchem-119 809 247 ; ; PUNCT eurjchem-119 809 248     SPACE eurjchem-119 809 249 bakken bakken PROPN eurjchem-119 809 250 , , PUNCT eurjchem-119 809 251     SPACE eurjchem-119 809 252 v. v. PROPN eurjchem-119 809 253 ; ; PUNCT eurjchem-119 809 254     SPACE eurjchem-119 809 255 adamo adamo PROPN eurjchem-119 809 256 , , PUNCT eurjchem-119 809 257     SPACE eurjchem-119 809 258 c. c. NOUN eurjchem-119 809 259 ; ; PUNCT eurjchem-119 809 260     SPACE eurjchem-119 809 261 jaramillo jaramillo PROPN eurjchem-119 809 262 , , PUNCT eurjchem-119 809 263     SPACE eurjchem-119 809 264 j. j. PROPN eurjchem-119 809 265 ; ; PUNCT eurjchem-119 809 266     SPACE eurjchem-119 809 267 gomperts gompert VERB eurjchem-119 809 268 , , PUNCT eurjchem-119 809 269     SPACE eurjchem-119 809 270 r. r. PROPN eurjchem-119 809 271 ; ; PUNCT eurjchem-119 809 272     SPACE eurjchem-119 809 273 stratmann stratmann PROPN eurjchem-119 809 274 , , PUNCT eurjchem-119 809 275     SPACE eurjchem-119 809 276 r. r. PROPN eurjchem-119 809 277     SPACE eurjchem-119 809 278 e. e. PROPN eurjchem-119 809 279 ; ; PUNCT eurjchem-119 809 280     SPACE eurjchem-119 809 281 yazyev yazyev PROPN eurjchem-119 809 282 , , PUNCT eurjchem-119 809 283     SPACE eurjchem-119 809 284 o. o. PROPN eurjchem-119 809 285 ; ; PUNCT eurjchem-119 809 286     SPACE eurjchem-119 809 287 austin austin PROPN eurjchem-119 809 288 , , PUNCT eurjchem-119 809 289     SPACE eurjchem-119 809 290 a. a. NOUN eurjchem-119 809 291     SPACE eurjchem-119 809 292 j. j. PROPN eurjchem-119 809 293 ; ; PUNCT eurjchem-119 809 294     SPACE eurjchem-119 809 295 cammi cammi PROPN eurjchem-119 809 296 , , PUNCT eurjchem-119 809 297     SPACE eurjchem-119 809 298 r. r. PROPN eurjchem-119 809 299 ; ; PUNCT eurjchem-119 809 300     SPACE eurjchem-119 809 301 pomelli pomelli PROPN eurjchem-119 809 302 , , PUNCT eurjchem-119 809 303     SPACE eurjchem-119 809 304 c. c. NOUN eurjchem-119 809 305 ; ; PUNCT eurjchem-119 809 306     SPACE eurjchem-119 809 307 ochterski ochterski ADJ eurjchem-119 809 308 , , PUNCT eurjchem-119 809 309     SPACE eurjchem-119 809 310 j. j. PROPN eurjchem-119 809 311     SPACE eurjchem-119 809 312 w. w. PROPN eurjchem-119 809 313 ; ; PUNCT eurjchem-119 809 314     SPACE eurjchem-119 809 315 ayala ayala NOUN eurjchem-119 809 316 , , PUNCT eurjchem-119 809 317     SPACE eurjchem-119 809 318 p. p. NOUN eurjchem-119 809 319     SPACE eurjchem-119 810 1 y. y. PROPN eurjchem-119 810 2 ; ; PUNCT eurjchem-119 810 3     SPACE eurjchem-119 810 4 morokuma morokuma NOUN eurjchem-119 810 5 , , PUNCT eurjchem-119 810 6     SPACE eurjchem-119 810 7 k. k. PROPN eurjchem-119 810 8 ; ; PUNCT eurjchem-119 810 9     SPACE eurjchem-119 810 10 voth voth PROPN eurjchem-119 810 11 , , PUNCT eurjchem-119 810 12     SPACE eurjchem-119 810 13 g. g. NOUN eurjchem-119 810 14     SPACE eurjchem-119 810 15 a. a. NOUN eurjchem-119 810 16 ; ; PUNCT eurjchem-119 810 17     SPACE eurjchem-119 810 18 salvador salvador NOUN eurjchem-119 810 19 , , PUNCT eurjchem-119 810 20     SPACE eurjchem-119 810 21 p. p. NOUN eurjchem-119 810 22 ; ; PUNCT eurjchem-119 810 23     SPACE eurjchem-119 810 24 dannenberg dannenberg NOUN eurjchem-119 810 25 , , PUNCT eurjchem-119 810 26     SPACE eurjchem-119 810 27 j. j. PROPN eurjchem-119 810 28     SPACE eurjchem-119 810 29 j. j. PROPN eurjchem-119 810 30 ; ; PUNCT eurjchem-119 810 31     SPACE eurjchem-119 810 32 zakrzewski zakrzewski PROPN eurjchem-119 810 33 , , PUNCT eurjchem-119 810 34     SPACE eurjchem-119 810 35 v. v. PROPN eurjchem-119 810 36     SPACE eurjchem-119 810 37 g. g. NOUN eurjchem-119 810 38 ; ; PUNCT eurjchem-119 810 39     SPACE eurjchem-119 810 40 dapprich dapprich VERB eurjchem-119 810 41 , , PUNCT eurjchem-119 810 42     SPACE eurjchem-119 810 43 s. s. PROPN eurjchem-119 810 44 ; ; PUNCT eurjchem-119 810 45     SPACE eurjchem-119 810 46 daniels daniels PROPN eurjchem-119 810 47 , , PUNCT eurjchem-119 810 48     SPACE eurjchem-119 810 49 a. a. NOUN eurjchem-119 810 50     SPACE eurjchem-119 810 51 d. d. PROPN eurjchem-119 810 52 ; ; PUNCT eurjchem-119 810 53     SPACE eurjchem-119 810 54 strain strain NOUN eurjchem-119 810 55 , , PUNCT eurjchem-119 810 56     SPACE eurjchem-119 810 57 m. m. NOUN eurjchem-119 810 58     SPACE eurjchem-119 810 59 c. c. NOUN eurjchem-119 810 60 ; ; PUNCT eurjchem-119 810 61     SPACE eurjchem-119 810 62 farkas farkas PROPN eurjchem-119 810 63 , , PUNCT eurjchem-119 810 64     SPACE eurjchem-119 810 65 o. o. PROPN eurjchem-119 810 66 ; ; PUNCT eurjchem-119 810 67     SPACE eurjchem-119 810 68 malick malick NOUN eurjchem-119 810 69 , , PUNCT eurjchem-119 810 70     SPACE eurjchem-119 810 71 d. d. PROPN eurjchem-119 810 72     SPACE eurjchem-119 810 73 k. k. PROPN eurjchem-119 810 74 ; ; PUNCT eurjchem-119 810 75     SPACE eurjchem-119 810 76 rabuck rabuck VERB eurjchem-119 810 77 , , PUNCT eurjchem-119 810 78     SPACE eurjchem-119 810 79 a. a. NOUN eurjchem-119 810 80     SPACE eurjchem-119 810 81 d. d. PROPN eurjchem-119 810 82 ; ; PUNCT eurjchem-119 810 83     SPACE eurjchem-119 810 84 raghavachari raghavachari X eurjchem-119 810 85 , , PUNCT eurjchem-119 810 86     SPACE eurjchem-119 810 87 k. k. PROPN eurjchem-119 810 88 ; ; PUNCT eurjchem-119 810 89     SPACE eurjchem-119 810 90 foresman foresman NOUN eurjchem-119 810 91 , , PUNCT eurjchem-119 810 92     SPACE eurjchem-119 810 93 j. j. PROPN eurjchem-119 810 94     SPACE eurjchem-119 810 95 b. b. PROPN eurjchem-119 810 96 ; ; PUNCT eurjchem-119 810 97     SPACE eurjchem-119 810 98 ortiz ortiz PROPN eurjchem-119 810 99 , , PUNCT eurjchem-119 810 100     SPACE eurjchem-119 810 101 j. j. PROPN eurjchem-119 810 102     SPACE eurjchem-119 810 103 v. v. PROPN eurjchem-119 810 104 ; ; PUNCT eurjchem-119 810 105     SPACE eurjchem-119 810 106 cui cui NOUN eurjchem-119 810 107 , , PUNCT eurjchem-119 810 108     SPACE eurjchem-119 810 109 q. q. NOUN eurjchem-119 810 110 ; ; PUNCT eurjchem-119 810 111     SPACE eurjchem-119 810 112 baboul baboul ADJ eurjchem-119 810 113 , , PUNCT eurjchem-119 810 114     SPACE eurjchem-119 810 115 a. a. NOUN eurjchem-119 810 116     SPACE eurjchem-119 810 117 g. g. PROPN eurjchem-119 810 118 ; ; PUNCT eurjchem-119 810 119     SPACE eurjchem-119 810 120 clifford clifford PROPN eurjchem-119 810 121 , , PUNCT eurjchem-119 810 122     SPACE eurjchem-119 810 123 s. s. PROPN eurjchem-119 810 124 ; ; PUNCT eurjchem-119 810 125     SPACE eurjchem-119 810 126 cioslowski cioslowski ADJ eurjchem-119 810 127 , , PUNCT eurjchem-119 810 128     SPACE eurjchem-119 810 129 j. j. PROPN eurjchem-119 810 130 ; ; PUNCT eurjchem-119 810 131     SPACE eurjchem-119 810 132 stefanov stefanov PROPN eurjchem-119 810 133 , , PUNCT eurjchem-119 810 134     SPACE eurjchem-119 810 135 b. b. PROPN eurjchem-119 810 136     SPACE eurjchem-119 810 137 b. b. PROPN eurjchem-119 810 138 ; ; PUNCT eurjchem-119 810 139     SPACE eurjchem-119 810 140 liu liu PROPN eurjchem-119 810 141 , , PUNCT eurjchem-119 810 142     SPACE eurjchem-119 810 143 g. g. PROPN eurjchem-119 810 144 ; ; PUNCT eurjchem-119 810 145     SPACE eurjchem-119 810 146 liashenko liashenko ADJ eurjchem-119 810 147 , , PUNCT eurjchem-119 810 148     SPACE eurjchem-119 810 149 a. a. NOUN eurjchem-119 810 150 ; ; PUNCT eurjchem-119 810 151     SPACE eurjchem-119 810 152 piskorz piskorz ADJ eurjchem-119 810 153 , , PUNCT eurjchem-119 810 154     SPACE eurjchem-119 810 155 p. p. NOUN eurjchem-119 810 156 ; ; PUNCT eurjchem-119 810 157     SPACE eurjchem-119 810 158 komaromi komaromi NOUN eurjchem-119 810 159 , , PUNCT eurjchem-119 810 160     SPACE eurjchem-119 810 161 i. i. NOUN eurjchem-119 810 162 ; ; PUNCT eurjchem-119 810 163     SPACE eurjchem-119 810 164 martin martin PROPN eurjchem-119 810 165 , , PUNCT eurjchem-119 810 166     SPACE eurjchem-119 810 167 r. r. PROPN eurjchem-119 810 168     SPACE eurjchem-119 810 169 l. l. PROPN eurjchem-119 810 170 ; ; PUNCT eurjchem-119 810 171     SPACE eurjchem-119 810 172 fox fox NOUN eurjchem-119 810 173 , , PUNCT eurjchem-119 810 174     SPACE eurjchem-119 810 175 d. d. PROPN eurjchem-119 810 176     SPACE eurjchem-119 810 177 j. j. PROPN eurjchem-119 810 178 ; ; PUNCT eurjchem-119 810 179     SPACE eurjchem-119 810 180 keith keith PROPN eurjchem-119 810 181 , , PUNCT eurjchem-119 810 182     SPACE eurjchem-119 810 183 t. t. PROPN eurjchem-119 810 184 ; ; PUNCT eurjchem-119 810 185     SPACE eurjchem-119 810 186 al‐laham al‐laham NOUN eurjchem-119 810 187 , , PUNCT eurjchem-119 810 188     SPACE eurjchem-119 810 189 m. m. NOUN eurjchem-119 810 190     SPACE eurjchem-119 810 191 a. a. NOUN eurjchem-119 810 192 ; ; PUNCT eurjchem-119 810 193     SPACE eurjchem-119 810 194 peng peng PROPN eurjchem-119 810 195 , , PUNCT eurjchem-119 810 196     SPACE eurjchem-119 810 197 c. c. PROPN eurjchem-119 810 198     SPACE eurjchem-119 810 199 y. y. PROPN eurjchem-119 810 200 ; ; PUNCT eurjchem-119 810 201     SPACE eurjchem-119 810 202 nanayakkara nanayakkara NOUN eurjchem-119 810 203 , , PUNCT eurjchem-119 810 204     SPACE eurjchem-119 810 205 a. a. NOUN eurjchem-119 810 206 ; ; PUNCT eurjchem-119 810 207     SPACE eurjchem-119 810 208 challacombe challacombe ADJ eurjchem-119 810 209 , , PUNCT eurjchem-119 810 210     SPACE eurjchem-119 810 211 m. m. NOUN eurjchem-119 810 212 ; ; PUNCT eurjchem-119 810 213     SPACE eurjchem-119 810 214 gill gill NOUN eurjchem-119 810 215 , , PUNCT eurjchem-119 810 216     SPACE eurjchem-119 810 217 p. p. NOUN eurjchem-119 810 218     SPACE eurjchem-119 810 219 m. m. NOUN eurjchem-119 810 220     SPACE eurjchem-119 810 221 w. w. PROPN eurjchem-119 810 222 ; ; PUNCT eurjchem-119 810 223     SPACE eurjchem-119 810 224 johnson johnson PROPN eurjchem-119 810 225 , , PUNCT eurjchem-119 810 226     SPACE eurjchem-119 810 227 b. b. PROPN eurjchem-119 810 228 ; ; PUNCT eurjchem-119 810 229     SPACE eurjchem-119 810 230 chen chen PROPN eurjchem-119 810 231 , , PUNCT eurjchem-119 810 232     SPACE eurjchem-119 810 233 w. w. PROPN eurjchem-119 810 234 ; ; PUNCT eurjchem-119 810 235     SPACE eurjchem-119 810 236 wong wong PROPN eurjchem-119 810 237 , , PUNCT eurjchem-119 810 238     SPACE eurjchem-119 810 239 m. m. NOUN eurjchem-119 810 240     SPACE eurjchem-119 810 241 w. w. PROPN eurjchem-119 810 242 ; ; PUNCT eurjchem-119 810 243     SPACE eurjchem-119 810 244 gonzalez gonzalez PROPN eurjchem-119 810 245 , , PUNCT eurjchem-119 810 246     SPACE eurjchem-119 810 247 c. c. NOUN eurjchem-119 810 248 ; ; PUNCT eurjchem-119 810 249     SPACE eurjchem-119 810 250 pople pople NOUN eurjchem-119 810 251 , , PUNCT eurjchem-119 810 252     SPACE eurjchem-119 810 253 j. j. PROPN eurjchem-119 810 254     SPACE eurjchem-119 810 255 a. a. PROPN eurjchem-119 810 256 ; ; PUNCT eurjchem-119 810 257     SPACE eurjchem-119 810 258 revision revision NOUN eurjchem-119 810 259     SPACE eurjchem-119 810 260 e.1 e.1 NOUN eurjchem-119 810 261     SPACE eurjchem-119 810 262 ed ed NOUN eurjchem-119 810 263 . . PUNCT eurjchem-119 810 264 ; ; PUNCT eurjchem-119 810 265     SPACE eurjchem-119 810 266 gaussian gaussian ADJ eurjchem-119 810 267 , , PUNCT eurjchem-119 810 268     SPACE eurjchem-119 810 269 inc inc PROPN eurjchem-119 810 270 . . PROPN eurjchem-119 810 271 : : PUNCT eurjchem-119 810 272     SPACE eurjchem-119 811 1 wallingford wallingford PROPN eurjchem-119 811 2     SPACE eurjchem-119 811 3 ct ct PROPN eurjchem-119 811 4 , , PUNCT eurjchem-119 811 5     SPACE eurjchem-119 811 6 2004 2004 NUM eurjchem-119 811 7 . . PUNCT eurjchem-119 811 8     SPACE eurjchem-119 812 1 [ [ X eurjchem-119 812 2 113 113 NUM eurjchem-119 812 3 ] ] PUNCT eurjchem-119 812 4 . . PUNCT eurjchem-119 812 5 frisch frisch PROPN eurjchem-119 812 6 , , PUNCT eurjchem-119 812 7     SPACE eurjchem-119 812 8 m. m. NOUN eurjchem-119 812 9     SPACE eurjchem-119 812 10 j. j. PROPN eurjchem-119 812 11 ; ; PUNCT eurjchem-119 812 12     SPACE eurjchem-119 812 13 trucks truck NOUN eurjchem-119 812 14 , , PUNCT eurjchem-119 812 15     SPACE eurjchem-119 812 16 g. g. PROPN eurjchem-119 812 17     SPACE eurjchem-119 812 18 w. w. PROPN eurjchem-119 812 19 ; ; PUNCT eurjchem-119 812 20     SPACE eurjchem-119 812 21 schlegel schlegel PROPN eurjchem-119 812 22 , , PUNCT eurjchem-119 812 23     SPACE eurjchem-119 812 24 h. h. PROPN eurjchem-119 812 25     SPACE eurjchem-119 812 26 b. b. PROPN eurjchem-119 812 27 ; ; PUNCT eurjchem-119 812 28     SPACE eurjchem-119 812 29 scuseria scuseria PROPN eurjchem-119 812 30 , , PUNCT eurjchem-119 812 31     SPACE eurjchem-119 812 32 g. g. PROPN eurjchem-119 812 33     SPACE eurjchem-119 812 34 e. e. PROPN eurjchem-119 812 35 ; ; PUNCT eurjchem-119 812 36     SPACE eurjchem-119 812 37 robb robb NOUN eurjchem-119 812 38 , , PUNCT eurjchem-119 812 39     SPACE eurjchem-119 812 40 m. m. NOUN eurjchem-119 812 41     SPACE eurjchem-119 812 42 a. a. NOUN eurjchem-119 812 43 ; ; PUNCT eurjchem-119 812 44     SPACE eurjchem-119 812 45 cheeseman cheeseman NOUN eurjchem-119 812 46 , , PUNCT eurjchem-119 812 47     SPACE eurjchem-119 812 48 j. j. PROPN eurjchem-119 812 49     SPACE eurjchem-119 812 50 r. r. PROPN eurjchem-119 812 51 ; ; PUNCT eurjchem-119 812 52     SPACE eurjchem-119 812 53 montgomery montgomery PROPN eurjchem-119 812 54 , , PUNCT eurjchem-119 812 55     SPACE eurjchem-119 812 56 j. j. PROPN eurjchem-119 812 57 , , PUNCT eurjchem-119 812 58     SPACE eurjchem-119 812 59 j. j. PROPN eurjchem-119 812 60     SPACE eurjchem-119 812 61 a. a. NOUN eurjchem-119 812 62     SPACE eurjchem-119 812 63 ; ; PUNCT eurjchem-119 812 64     SPACE eurjchem-119 812 65 vreven vreven ADJ eurjchem-119 812 66 , , PUNCT eurjchem-119 812 67     SPACE eurjchem-119 812 68 t. t. NOUN eurjchem-119 812 69 ; ; PUNCT eurjchem-119 812 70     SPACE eurjchem-119 812 71 kudin kudin PROPN eurjchem-119 812 72 , , PUNCT eurjchem-119 812 73     SPACE eurjchem-119 812 74 k. k. PROPN eurjchem-119 812 75     SPACE eurjchem-119 812 76 n. n. PROPN eurjchem-119 812 77 ; ; PUNCT eurjchem-119 812 78     SPACE eurjchem-119 812 79 burant burant NOUN eurjchem-119 812 80 , , PUNCT eurjchem-119 812 81     SPACE eurjchem-119 812 82 j. j. PROPN eurjchem-119 812 83     SPACE eurjchem-119 812 84 c. c. PROPN eurjchem-119 812 85 ; ; PUNCT eurjchem-119 812 86     SPACE eurjchem-119 812 87 millam millam ADJ eurjchem-119 812 88 , , PUNCT eurjchem-119 812 89     SPACE eurjchem-119 812 90 j. j. PROPN eurjchem-119 812 91     SPACE eurjchem-119 812 92 m. m. NOUN eurjchem-119 812 93 ; ; PUNCT eurjchem-119 812 94     SPACE eurjchem-119 812 95 iyengar iyengar ADJ eurjchem-119 812 96 , , PUNCT eurjchem-119 812 97     SPACE eurjchem-119 812 98 s. s. PROPN eurjchem-119 812 99     SPACE eurjchem-119 812 100 s. s. PROPN eurjchem-119 812 101 ; ; PUNCT eurjchem-119 812 102     SPACE eurjchem-119 812 103 tomasi tomasi NOUN eurjchem-119 812 104 , , PUNCT eurjchem-119 812 105     SPACE eurjchem-119 812 106 j. j. PROPN eurjchem-119 812 107 ; ; PUNCT eurjchem-119 812 108     SPACE eurjchem-119 812 109 barone barone PROPN eurjchem-119 812 110 , , PUNCT eurjchem-119 812 111     SPACE eurjchem-119 812 112 v. v. PROPN eurjchem-119 812 113 ; ; PUNCT eurjchem-119 812 114     SPACE eurjchem-119 812 115 mennucci mennucci NOUN eurjchem-119 812 116 , , PUNCT eurjchem-119 812 117     SPACE eurjchem-119 812 118 b. b. PROPN eurjchem-119 812 119 ; ; PUNCT eurjchem-119 812 120     SPACE eurjchem-119 812 121 cossi cossi NOUN eurjchem-119 812 122 , , PUNCT eurjchem-119 812 123     SPACE eurjchem-119 812 124 m. m. NOUN eurjchem-119 812 125 ; ; PUNCT eurjchem-119 812 126     SPACE eurjchem-119 812 127 scalmani scalmani NOUN eurjchem-119 812 128 , , PUNCT eurjchem-119 812 129     SPACE eurjchem-119 812 130 g. g. NOUN eurjchem-119 812 131 ; ; PUNCT eurjchem-119 812 132     SPACE eurjchem-119 812 133 rega rega PROPN eurjchem-119 812 134 , , PUNCT eurjchem-119 812 135     SPACE eurjchem-119 812 136 n. n. NOUN eurjchem-119 812 137 ; ; PUNCT eurjchem-119 812 138     SPACE eurjchem-119 812 139 petersson petersson NOUN eurjchem-119 812 140 , , PUNCT eurjchem-119 812 141     SPACE eurjchem-119 812 142 g. g. NOUN eurjchem-119 812 143     SPACE eurjchem-119 812 144 a. a. NOUN eurjchem-119 812 145 ; ; PUNCT eurjchem-119 812 146     SPACE eurjchem-119 812 147 nakatsuji nakatsuji PROPN eurjchem-119 812 148 , , PUNCT eurjchem-119 812 149     SPACE eurjchem-119 812 150 h. h. PROPN eurjchem-119 812 151 ; ; PUNCT eurjchem-119 812 152     SPACE eurjchem-119 812 153 hada hada PROPN eurjchem-119 812 154 , , PUNCT eurjchem-119 812 155     SPACE eurjchem-119 812 156 m. m. NOUN eurjchem-119 812 157 ; ; PUNCT eurjchem-119 812 158     SPACE eurjchem-119 812 159 ehara ehara NOUN eurjchem-119 812 160 , , PUNCT eurjchem-119 812 161     SPACE eurjchem-119 812 162 m. m. NOUN eurjchem-119 812 163 ; ; PUNCT eurjchem-119 812 164     SPACE eurjchem-119 812 165 toyota toyota PROPN eurjchem-119 812 166 , , PUNCT eurjchem-119 812 167     SPACE eurjchem-119 812 168 k. k. PROPN eurjchem-119 812 169 ; ; PUNCT eurjchem-119 812 170     SPACE eurjchem-119 812 171 fukuda fukuda NOUN eurjchem-119 812 172 , , PUNCT eurjchem-119 812 173     SPACE eurjchem-119 812 174 r. r. PROPN eurjchem-119 812 175 ; ; PUNCT eurjchem-119 812 176     SPACE eurjchem-119 812 177 hasegawa hasegawa PROPN eurjchem-119 812 178 , , PUNCT eurjchem-119 812 179     SPACE eurjchem-119 812 180 j. j. PROPN eurjchem-119 812 181 ; ; PUNCT eurjchem-119 812 182     SPACE eurjchem-119 812 183 ishida ishida PROPN eurjchem-119 812 184 , , PUNCT eurjchem-119 812 185     SPACE eurjchem-119 812 186 m. m. NOUN eurjchem-119 812 187 ; ; PUNCT eurjchem-119 812 188     SPACE eurjchem-119 812 189 nakajima nakajima PROPN eurjchem-119 812 190 , , PUNCT eurjchem-119 812 191     SPACE eurjchem-119 812 192 t. t. PROPN eurjchem-119 812 193 ; ; PUNCT eurjchem-119 812 194     SPACE eurjchem-119 812 195 honda honda NOUN eurjchem-119 812 196 , , PUNCT eurjchem-119 812 197     SPACE eurjchem-119 812 198 y. y. NOUN eurjchem-119 812 199 ; ; PUNCT eurjchem-119 812 200     SPACE eurjchem-119 812 201 kitao kitao NOUN eurjchem-119 812 202 , , PUNCT eurjchem-119 812 203     SPACE eurjchem-119 812 204 o. o. PROPN eurjchem-119 812 205 ; ; PUNCT eurjchem-119 812 206     SPACE eurjchem-119 812 207 nakai nakai PROPN eurjchem-119 812 208 , , PUNCT eurjchem-119 812 209     SPACE eurjchem-119 812 210 h. h. PROPN eurjchem-119 812 211 ; ; PUNCT eurjchem-119 812 212     SPACE eurjchem-119 812 213 klene klene NOUN eurjchem-119 812 214 , , PUNCT eurjchem-119 812 215     SPACE eurjchem-119 812 216 m. m. NOUN eurjchem-119 812 217 ; ; PUNCT eurjchem-119 812 218     SPACE eurjchem-119 812 219 li li PROPN eurjchem-119 812 220 , , PUNCT eurjchem-119 812 221     SPACE eurjchem-119 812 222 x. x. NOUN eurjchem-119 812 223 ; ; PUNCT eurjchem-119 812 224     SPACE eurjchem-119 812 225 knox knox PROPN eurjchem-119 812 226 , , PUNCT eurjchem-119 812 227     SPACE eurjchem-119 812 228 j. j. PROPN eurjchem-119 812 229     SPACE eurjchem-119 812 230 e. e. PROPN eurjchem-119 812 231 ; ; PUNCT eurjchem-119 812 232     SPACE eurjchem-119 812 233 hratchian hratchian ADJ eurjchem-119 812 234 , , PUNCT eurjchem-119 812 235     SPACE eurjchem-119 812 236 h. h. PROPN eurjchem-119 812 237     SPACE eurjchem-119 812 238 p. p. NOUN eurjchem-119 812 239 ; ; PUNCT eurjchem-119 812 240     SPACE eurjchem-119 812 241 cross cross NOUN eurjchem-119 812 242 , , PUNCT eurjchem-119 812 243     SPACE eurjchem-119 812 244 j. j. PROPN eurjchem-119 812 245     SPACE eurjchem-119 812 246 b. b. PROPN eurjchem-119 812 247 ; ; PUNCT eurjchem-119 812 248     SPACE eurjchem-119 812 249 bakken bakken PROPN eurjchem-119 812 250 , , PUNCT eurjchem-119 812 251     SPACE eurjchem-119 812 252 v. v. PROPN eurjchem-119 812 253 ; ; PUNCT eurjchem-119 812 254     SPACE eurjchem-119 812 255 adamo adamo PROPN eurjchem-119 812 256 , , PUNCT eurjchem-119 812 257     SPACE eurjchem-119 812 258 c. c. NOUN eurjchem-119 812 259 ; ; PUNCT eurjchem-119 812 260     SPACE eurjchem-119 812 261 jaramillo jaramillo PROPN eurjchem-119 812 262 , , PUNCT eurjchem-119 812 263     SPACE eurjchem-119 812 264 j. j. PROPN eurjchem-119 812 265 ; ; PUNCT eurjchem-119 812 266     SPACE eurjchem-119 812 267 gomperts gompert VERB eurjchem-119 812 268 , , PUNCT eurjchem-119 812 269     SPACE eurjchem-119 812 270 r. r. PROPN eurjchem-119 812 271 ; ; PUNCT eurjchem-119 812 272     SPACE eurjchem-119 812 273 stratmann stratmann PROPN eurjchem-119 812 274 , , PUNCT eurjchem-119 812 275     SPACE eurjchem-119 812 276 r. r. PROPN eurjchem-119 812 277     SPACE eurjchem-119 812 278 e. e. PROPN eurjchem-119 812 279 ; ; PUNCT eurjchem-119 812 280     SPACE eurjchem-119 812 281 yazyev yazyev PROPN eurjchem-119 812 282 , , PUNCT eurjchem-119 812 283     SPACE eurjchem-119 812 284 o. o. PROPN eurjchem-119 812 285 ; ; PUNCT eurjchem-119 812 286     SPACE eurjchem-119 812 287 austin austin PROPN eurjchem-119 812 288 , , PUNCT eurjchem-119 812 289     SPACE eurjchem-119 812 290 a. a. NOUN eurjchem-119 812 291     SPACE eurjchem-119 812 292 j. j. PROPN eurjchem-119 812 293 ; ; PUNCT eurjchem-119 812 294     SPACE eurjchem-119 812 295 cammi cammi PROPN eurjchem-119 812 296 , , PUNCT eurjchem-119 812 297     SPACE eurjchem-119 812 298 r. r. PROPN eurjchem-119 812 299 ; ; PUNCT eurjchem-119 812 300     SPACE eurjchem-119 812 301 pomelli pomelli PROPN eurjchem-119 812 302 , , PUNCT eurjchem-119 812 303     SPACE eurjchem-119 812 304 c. c. NOUN eurjchem-119 812 305 ; ; PUNCT eurjchem-119 812 306     SPACE eurjchem-119 812 307 ochterski ochterski ADJ eurjchem-119 812 308 , , PUNCT eurjchem-119 812 309     SPACE eurjchem-119 812 310 j. j. PROPN eurjchem-119 812 311     SPACE eurjchem-119 812 312 w. w. PROPN eurjchem-119 812 313 ; ; PUNCT eurjchem-119 812 314     SPACE eurjchem-119 812 315 ayala ayala NOUN eurjchem-119 812 316 , , PUNCT eurjchem-119 812 317     SPACE eurjchem-119 812 318 p. p. NOUN eurjchem-119 812 319     SPACE eurjchem-119 812 320 y. y. PROPN eurjchem-119 812 321 ; ; PUNCT eurjchem-119 812 322     SPACE eurjchem-119 812 323 morokuma morokuma NOUN eurjchem-119 812 324 , , PUNCT eurjchem-119 812 325     SPACE eurjchem-119 812 326 k. k. PROPN eurjchem-119 812 327 ; ; PUNCT eurjchem-119 812 328     SPACE eurjchem-119 812 329 voth voth PROPN eurjchem-119 812 330 , , PUNCT eurjchem-119 812 331     SPACE eurjchem-119 812 332 g. g. NOUN eurjchem-119 812 333     SPACE eurjchem-119 812 334 a. a. NOUN eurjchem-119 812 335 ; ; PUNCT eurjchem-119 812 336     SPACE eurjchem-119 812 337 salvador salvador NOUN eurjchem-119 812 338 , , PUNCT eurjchem-119 812 339     SPACE eurjchem-119 812 340 p. p. NOUN eurjchem-119 812 341 ; ; PUNCT eurjchem-119 812 342     SPACE eurjchem-119 812 343 dannenberg dannenberg NOUN eurjchem-119 812 344 , , PUNCT eurjchem-119 812 345     SPACE eurjchem-119 812 346 j. j. PROPN eurjchem-119 812 347     SPACE eurjchem-119 812 348 j. j. PROPN eurjchem-119 812 349 ; ; PUNCT eurjchem-119 812 350     SPACE eurjchem-119 812 351 zakrzewski zakrzewski PROPN eurjchem-119 812 352 , , PUNCT eurjchem-119 812 353     SPACE eurjchem-119 813 1 v. v. PROPN eurjchem-119 813 2     SPACE eurjchem-119 813 3 g. g. NOUN eurjchem-119 813 4 ; ; PUNCT eurjchem-119 813 5     SPACE eurjchem-119 813 6 dapprich dapprich VERB eurjchem-119 813 7 , , PUNCT eurjchem-119 813 8     SPACE eurjchem-119 813 9 s. s. PROPN eurjchem-119 813 10 ; ; PUNCT eurjchem-119 813 11     SPACE eurjchem-119 813 12 daniels daniels PROPN eurjchem-119 813 13 , , PUNCT eurjchem-119 813 14     SPACE eurjchem-119 813 15 a. a. NOUN eurjchem-119 813 16     SPACE eurjchem-119 813 17 d. d. PROPN eurjchem-119 813 18 ; ; PUNCT eurjchem-119 813 19     SPACE eurjchem-119 813 20 strain strain NOUN eurjchem-119 813 21 , , PUNCT eurjchem-119 813 22     SPACE eurjchem-119 813 23 m. m. NOUN eurjchem-119 813 24     SPACE eurjchem-119 813 25 c. c. NOUN eurjchem-119 813 26 ; ; PUNCT eurjchem-119 813 27     SPACE eurjchem-119 813 28 farkas farkas PROPN eurjchem-119 813 29 , , PUNCT eurjchem-119 813 30     SPACE eurjchem-119 813 31 o. o. PROPN eurjchem-119 813 32 ; ; PUNCT eurjchem-119 813 33     SPACE eurjchem-119 813 34 malick malick NOUN eurjchem-119 813 35 , , PUNCT eurjchem-119 813 36     SPACE eurjchem-119 813 37 d. d. PROPN eurjchem-119 813 38     SPACE eurjchem-119 813 39 k. k. PROPN eurjchem-119 813 40 ; ; PUNCT eurjchem-119 813 41     SPACE eurjchem-119 813 42 rabuck rabuck VERB eurjchem-119 813 43 , , PUNCT eurjchem-119 813 44     SPACE eurjchem-119 813 45 a. a. NOUN eurjchem-119 813 46     SPACE eurjchem-119 813 47 d. d. PROPN eurjchem-119 813 48 ; ; PUNCT eurjchem-119 813 49     SPACE eurjchem-119 813 50 raghavachari raghavachari X eurjchem-119 813 51 , , PUNCT eurjchem-119 813 52     SPACE eurjchem-119 813 53 k. k. PROPN eurjchem-119 813 54 ; ; PUNCT eurjchem-119 813 55     SPACE eurjchem-119 813 56 foresman foresman NOUN eurjchem-119 813 57 , , PUNCT eurjchem-119 813 58     SPACE eurjchem-119 813 59 j. j. PROPN eurjchem-119 813 60     SPACE eurjchem-119 813 61 b. b. PROPN eurjchem-119 813 62 ; ; PUNCT eurjchem-119 813 63     SPACE eurjchem-119 813 64 ortiz ortiz PROPN eurjchem-119 813 65 , , PUNCT eurjchem-119 813 66     SPACE eurjchem-119 813 67 j. j. PROPN eurjchem-119 813 68     SPACE eurjchem-119 813 69 v. v. PROPN eurjchem-119 813 70 ; ; PUNCT eurjchem-119 813 71     SPACE eurjchem-119 813 72 cui cui NOUN eurjchem-119 813 73 , , PUNCT eurjchem-119 813 74     SPACE eurjchem-119 813 75 q. q. NOUN eurjchem-119 813 76 ; ; PUNCT eurjchem-119 813 77     SPACE eurjchem-119 813 78 baboul baboul ADJ eurjchem-119 813 79 , , PUNCT eurjchem-119 813 80     SPACE eurjchem-119 813 81 a. a. NOUN eurjchem-119 813 82     SPACE eurjchem-119 813 83 g. g. PROPN eurjchem-119 813 84 ; ; PUNCT eurjchem-119 813 85     SPACE eurjchem-119 813 86 clifford clifford PROPN eurjchem-119 813 87 , , PUNCT eurjchem-119 813 88     SPACE eurjchem-119 813 89 s. s. PROPN eurjchem-119 813 90 ; ; PUNCT eurjchem-119 813 91     SPACE eurjchem-119 813 92 cioslowski cioslowski ADJ eurjchem-119 813 93 , , PUNCT eurjchem-119 813 94     SPACE eurjchem-119 813 95 j. j. PROPN eurjchem-119 813 96 ; ; PUNCT eurjchem-119 813 97     SPACE eurjchem-119 813 98 stefanov stefanov PROPN eurjchem-119 813 99 , , PUNCT eurjchem-119 813 100     SPACE eurjchem-119 813 101 b. b. PROPN eurjchem-119 813 102     SPACE eurjchem-119 813 103 b. b. PROPN eurjchem-119 813 104 ; ; PUNCT eurjchem-119 813 105     SPACE eurjchem-119 813 106 liu liu PROPN eurjchem-119 813 107 , , PUNCT eurjchem-119 813 108     SPACE eurjchem-119 813 109 g. g. PROPN eurjchem-119 813 110 ; ; PUNCT eurjchem-119 813 111     SPACE eurjchem-119 813 112 liashenko liashenko ADJ eurjchem-119 813 113 , , PUNCT eurjchem-119 813 114     SPACE eurjchem-119 813 115 a. a. NOUN eurjchem-119 813 116 ; ; PUNCT eurjchem-119 813 117     SPACE eurjchem-119 813 118 piskorz piskorz ADJ eurjchem-119 813 119 , , PUNCT eurjchem-119 813 120     SPACE eurjchem-119 813 121 p. p. NOUN eurjchem-119 813 122 ; ; PUNCT eurjchem-119 813 123     SPACE eurjchem-119 813 124 komaromi komaromi NOUN eurjchem-119 813 125 , , PUNCT eurjchem-119 813 126     SPACE eurjchem-119 813 127 i. i. NOUN eurjchem-119 813 128 ; ; PUNCT eurjchem-119 813 129     SPACE eurjchem-119 813 130 martin martin PROPN eurjchem-119 813 131 , , PUNCT eurjchem-119 813 132     SPACE eurjchem-119 813 133 r. r. PROPN eurjchem-119 813 134     SPACE eurjchem-119 813 135 l. l. PROPN eurjchem-119 813 136 ; ; PUNCT eurjchem-119 813 137     SPACE eurjchem-119 813 138 fox fox NOUN eurjchem-119 813 139 , , PUNCT eurjchem-119 813 140     SPACE eurjchem-119 813 141 d. d. PROPN eurjchem-119 813 142     SPACE eurjchem-119 813 143 j. j. PROPN eurjchem-119 813 144 ; ; PUNCT eurjchem-119 813 145     SPACE eurjchem-119 813 146 keith keith PROPN eurjchem-119 813 147 , , PUNCT eurjchem-119 813 148     SPACE eurjchem-119 813 149 t. t. PROPN eurjchem-119 813 150 ; ; PUNCT eurjchem-119 813 151     SPACE eurjchem-119 813 152 al‐laham al‐laham NOUN eurjchem-119 813 153 , , PUNCT eurjchem-119 813 154     SPACE eurjchem-119 813 155 m. m. NOUN eurjchem-119 813 156     SPACE eurjchem-119 813 157 a. a. NOUN eurjchem-119 813 158 ; ; PUNCT eurjchem-119 813 159     SPACE eurjchem-119 813 160 peng peng PROPN eurjchem-119 813 161 , , PUNCT eurjchem-119 813 162     SPACE eurjchem-119 813 163 c. c. PROPN eurjchem-119 813 164     SPACE eurjchem-119 813 165 y. y. PROPN eurjchem-119 813 166 ; ; PUNCT eurjchem-119 813 167     SPACE eurjchem-119 813 168 nanayakkara nanayakkara NOUN eurjchem-119 813 169 , , PUNCT eurjchem-119 813 170     SPACE eurjchem-119 813 171 a. a. NOUN eurjchem-119 813 172 ; ; PUNCT eurjchem-119 813 173     SPACE eurjchem-119 813 174 challacombe challacombe ADJ eurjchem-119 813 175 , , PUNCT eurjchem-119 813 176     SPACE eurjchem-119 813 177 m. m. NOUN eurjchem-119 813 178 ; ; PUNCT eurjchem-119 813 179     SPACE eurjchem-119 813 180 gill gill NOUN eurjchem-119 813 181 , , PUNCT eurjchem-119 813 182     SPACE eurjchem-119 813 183 p. p. NOUN eurjchem-119 813 184     SPACE eurjchem-119 813 185 m. m. NOUN eurjchem-119 813 186     SPACE eurjchem-119 813 187 w. w. PROPN eurjchem-119 813 188 ; ; PUNCT eurjchem-119 813 189     SPACE eurjchem-119 813 190 johnson johnson PROPN eurjchem-119 813 191 , , PUNCT eurjchem-119 813 192     SPACE eurjchem-119 813 193 b. b. PROPN eurjchem-119 813 194 ; ; PUNCT eurjchem-119 813 195     SPACE eurjchem-119 813 196 chen chen PROPN eurjchem-119 813 197 , , PUNCT eurjchem-119 813 198     SPACE eurjchem-119 813 199 w. w. PROPN eurjchem-119 813 200 ; ; PUNCT eurjchem-119 813 201     SPACE eurjchem-119 813 202 wong wong PROPN eurjchem-119 813 203 , , PUNCT eurjchem-119 813 204     SPACE eurjchem-119 813 205 m. m. NOUN eurjchem-119 813 206     SPACE eurjchem-119 813 207 w. w. PROPN eurjchem-119 813 208 ; ; PUNCT eurjchem-119 813 209     SPACE eurjchem-119 813 210 gonzalez gonzalez PROPN eurjchem-119 813 211 , , PUNCT eurjchem-119 813 212     SPACE eurjchem-119 813 213 c. c. NOUN eurjchem-119 813 214 ; ; PUNCT eurjchem-119 813 215     SPACE eurjchem-119 813 216 pople pople NOUN eurjchem-119 813 217 , , PUNCT eurjchem-119 813 218     SPACE eurjchem-119 813 219 j. j. PROPN eurjchem-119 813 220     SPACE eurjchem-119 813 221 a. a. PROPN eurjchem-119 813 222 ; ; PUNCT eurjchem-119 813 223     SPACE eurjchem-119 813 224 revision revision NOUN eurjchem-119 813 225     SPACE eurjchem-119 813 226 a.11 a.11 NOUN eurjchem-119 813 227     SPACE eurjchem-119 813 228 ed ed NOUN eurjchem-119 813 229 . . PUNCT eurjchem-119 813 230 ; ; PUNCT eurjchem-119 813 231     SPACE eurjchem-119 813 232 gaussian gaussian ADJ eurjchem-119 813 233 , , PUNCT eurjchem-119 813 234     SPACE eurjchem-119 813 235 inc inc PROPN eurjchem-119 813 236 . . PROPN eurjchem-119 813 237 : : PUNCT eurjchem-119 813 238     SPACE eurjchem-119 813 239 pittsburgh pittsburgh PROPN eurjchem-119 813 240     SPACE eurjchem-119 813 241 pa pa PROPN eurjchem-119 813 242 , , PUNCT eurjchem-119 813 243     SPACE eurjchem-119 813 244 1998 1998 NUM eurjchem-119 813 245 . . PUNCT eurjchem-119 813 246     SPACE eurjchem-119 814 1 [ [ X eurjchem-119 814 2 114 114 NUM eurjchem-119 814 3 ] ] PUNCT eurjchem-119 814 4 . . PUNCT eurjchem-119 815 1 cumpston cumpston PROPN eurjchem-119 815 2 , , PUNCT eurjchem-119 815 3     SPACE eurjchem-119 815 4 b. b. PROPN eurjchem-119 815 5     SPACE eurjchem-119 815 6 h. h. PROPN eurjchem-119 815 7 ; ; PUNCT eurjchem-119 815 8     SPACE eurjchem-119 815 9 ananthavel ananthavel NOUN eurjchem-119 815 10 , , PUNCT eurjchem-119 815 11     SPACE eurjchem-119 815 12 s. s. PROPN eurjchem-119 815 13     SPACE eurjchem-119 815 14 p. p. NOUN eurjchem-119 815 15 ; ; PUNCT eurjchem-119 815 16     SPACE eurjchem-119 815 17 barlow barlow NOUN eurjchem-119 815 18 , , PUNCT eurjchem-119 815 19     SPACE eurjchem-119 815 20 s. s. PROPN eurjchem-119 815 21 ; ; PUNCT eurjchem-119 815 22     SPACE eurjchem-119 815 23 dyer dyer NOUN eurjchem-119 815 24 , , PUNCT eurjchem-119 815 25     SPACE eurjchem-119 815 26 d. d. PROPN eurjchem-119 815 27     SPACE eurjchem-119 815 28 l. l. PROPN eurjchem-119 815 29 ; ; PUNCT eurjchem-119 815 30     SPACE eurjchem-119 815 31 ehrlich ehrlich NOUN eurjchem-119 815 32 , , PUNCT eurjchem-119 815 33     SPACE eurjchem-119 815 34 j. j. PROPN eurjchem-119 815 35     SPACE eurjchem-119 815 36 e. e. PROPN eurjchem-119 815 37 ; ; PUNCT eurjchem-119 815 38     SPACE eurjchem-119 815 39 erskine erskine NOUN eurjchem-119 815 40 , , PUNCT eurjchem-119 815 41     SPACE eurjchem-119 815 42 l. l. PROPN eurjchem-119 815 43     SPACE eurjchem-119 815 44 l. l. PROPN eurjchem-119 815 45 ; ; PUNCT eurjchem-119 815 46     SPACE eurjchem-119 815 47 heikal heikal NOUN eurjchem-119 815 48 , , PUNCT eurjchem-119 815 49     SPACE eurjchem-119 815 50 a. a. NOUN eurjchem-119 815 51     SPACE eurjchem-119 815 52 a. a. NOUN eurjchem-119 815 53 ; ; PUNCT eurjchem-119 815 54     SPACE eurjchem-119 815 55 kuebler kuebler NOUN eurjchem-119 815 56 , , PUNCT eurjchem-119 815 57     SPACE eurjchem-119 815 58 s. s. PROPN eurjchem-119 815 59     SPACE eurjchem-119 815 60 m. m. NOUN eurjchem-119 815 61 ; ; PUNCT eurjchem-119 815 62     SPACE eurjchem-119 815 63 lee lee PROPN eurjchem-119 815 64 , , PUNCT eurjchem-119 815 65     SPACE eurjchem-119 815 66 i. i. NOUN eurjchem-119 815 67     SPACE eurjchem-119 815 68 y. y. PROPN eurjchem-119 815 69     SPACE eurjchem-119 815 70 s. s. PROPN eurjchem-119 815 71 ; ; PUNCT eurjchem-119 815 72     SPACE eurjchem-119 815 73 mccord‐ mccord‐ NOUN eurjchem-119 815 74 maughon maughon NOUN eurjchem-119 815 75 , , PUNCT eurjchem-119 815 76     SPACE eurjchem-119 815 77 d. d. PROPN eurjchem-119 815 78 ; ; PUNCT eurjchem-119 815 79     SPACE eurjchem-119 815 80 qin qin PROPN eurjchem-119 815 81 , , PUNCT eurjchem-119 815 82     SPACE eurjchem-119 815 83 j. j. PROPN eurjchem-119 815 84     SPACE eurjchem-119 815 85 q. q. PROPN eurjchem-119 815 86 ; ; PUNCT eurjchem-119 815 87     SPACE eurjchem-119 815 88 rockel rockel NOUN eurjchem-119 815 89 , , PUNCT eurjchem-119 815 90     SPACE eurjchem-119 815 91 h. h. PROPN eurjchem-119 815 92 ; ; PUNCT eurjchem-119 815 93     SPACE eurjchem-119 815 94 rumi rumi PROPN eurjchem-119 815 95 , , PUNCT eurjchem-119 815 96     SPACE eurjchem-119 815 97 m. m. NOUN eurjchem-119 815 98 ; ; PUNCT eurjchem-119 815 99     SPACE eurjchem-119 815 100 wu wu PROPN eurjchem-119 815 101 , , PUNCT eurjchem-119 815 102     SPACE eurjchem-119 815 103 x. x. NOUN eurjchem-119 815 104     SPACE eurjchem-119 815 105 l. l. PROPN eurjchem-119 815 106 ; ; PUNCT eurjchem-119 815 107     SPACE eurjchem-119 815 108 marder marder NOUN eurjchem-119 815 109 , , PUNCT eurjchem-119 815 110     SPACE eurjchem-119 815 111 s. s. PROPN eurjchem-119 815 112     SPACE eurjchem-119 815 113 r. r. PROPN eurjchem-119 815 114 ; ; PUNCT eurjchem-119 815 115     SPACE eurjchem-119 815 116 perry perry NOUN eurjchem-119 815 117 , , PUNCT eurjchem-119 815 118     SPACE eurjchem-119 815 119 j. j. PROPN eurjchem-119 815 120     SPACE eurjchem-119 815 121 w. w. PROPN eurjchem-119 815 122     SPACE eurjchem-119 815 123 nature nature NOUN eurjchem-119 815 124     SPACE eurjchem-119 815 125 1999 1999 NUM eurjchem-119 815 126 , , PUNCT eurjchem-119 815 127     SPACE eurjchem-119 815 128 398 398 NUM eurjchem-119 815 129 , , PUNCT eurjchem-119 815 130     SPACE eurjchem-119 815 131 51‐54 51‐54 NOUN eurjchem-119 815 132 . . PUNCT eurjchem-119 815 133     SPACE eurjchem-119 816 1 [ [ X eurjchem-119 816 2 115 115 NUM eurjchem-119 816 3 ] ] PUNCT eurjchem-119 816 4 . . PUNCT eurjchem-119 817 1 kagotani kagotani PROPN eurjchem-119 817 2 , , PUNCT eurjchem-119 817 3     SPACE eurjchem-119 817 4 y. y. PROPN eurjchem-119 817 5 ; ; PUNCT eurjchem-119 817 6     SPACE eurjchem-119 817 7 miyajima miyajima PROPN eurjchem-119 817 8 , , PUNCT eurjchem-119 817 9     SPACE eurjchem-119 817 10 k. k. PROPN eurjchem-119 817 11 ; ; PUNCT eurjchem-119 817 12     SPACE eurjchem-119 817 13 oohata oohata NOUN eurjchem-119 817 14 , , PUNCT eurjchem-119 817 15     SPACE eurjchem-119 817 16 g. g. NOUN eurjchem-119 817 17 ; ; PUNCT eurjchem-119 817 18     SPACE eurjchem-119 817 19 saito saito ADJ eurjchem-119 817 20 , , PUNCT eurjchem-119 817 21     SPACE eurjchem-119 817 22 s. s. PROPN eurjchem-119 817 23 ; ; PUNCT eurjchem-119 817 24     SPACE eurjchem-119 817 25 ashida ashida PROPN eurjchem-119 817 26 , , PUNCT eurjchem-119 817 27     SPACE eurjchem-119 817 28 m. m. NOUN eurjchem-119 817 29 ; ; PUNCT eurjchem-119 817 30     SPACE eurjchem-119 817 31 edamatsu edamatsu NOUN eurjchem-119 817 32 , , PUNCT eurjchem-119 817 33     SPACE eurjchem-119 817 34 k. k. PROPN eurjchem-119 817 35 ; ; PUNCT eurjchem-119 817 36     SPACE eurjchem-119 817 37 itoh itoh ADJ eurjchem-119 817 38 , , PUNCT eurjchem-119 817 39     SPACE eurjchem-119 817 40 t. t. PROPN eurjchem-119 817 41     SPACE eurjchem-119 817 42 j. j. PROPN eurjchem-119 817 43     SPACE eurjchem-119 817 44 lumin lumin PROPN eurjchem-119 817 45 . . PUNCT eurjchem-119 817 46     SPACE eurjchem-119 817 47 2005 2005 NUM eurjchem-119 817 48 , , PUNCT eurjchem-119 817 49     SPACE eurjchem-119 817 50 112 112 NUM eurjchem-119 817 51 , , PUNCT eurjchem-119 817 52     SPACE eurjchem-119 817 53 113‐116 113‐116 NUM eurjchem-119 817 54 . . PUNCT eurjchem-119 817 55     SPACE eurjchem-119 818 1 [ [ X eurjchem-119 818 2 116 116 NUM eurjchem-119 818 3 ] ] PUNCT eurjchem-119 818 4 . . PUNCT eurjchem-119 819 1 zipfel zipfel NOUN eurjchem-119 819 2 , , PUNCT eurjchem-119 819 3     SPACE eurjchem-119 819 4 w. w. PROPN eurjchem-119 819 5     SPACE eurjchem-119 819 6 r. r. PROPN eurjchem-119 819 7 ; ; PUNCT eurjchem-119 819 8     SPACE eurjchem-119 819 9 williams williams PROPN eurjchem-119 819 10 , , PUNCT eurjchem-119 819 11     SPACE eurjchem-119 819 12 r. r. PROPN eurjchem-119 819 13     SPACE eurjchem-119 819 14 m. m. NOUN eurjchem-119 819 15 ; ; PUNCT eurjchem-119 819 16     SPACE eurjchem-119 819 17 christie christie NOUN eurjchem-119 819 18 , , PUNCT eurjchem-119 819 19     SPACE eurjchem-119 819 20 r. r. PROPN eurjchem-119 819 21 ; ; PUNCT eurjchem-119 819 22     SPACE eurjchem-119 819 23 nikitin nikitin VERB eurjchem-119 819 24 , , PUNCT eurjchem-119 819 25     SPACE eurjchem-119 819 26 a. a. NOUN eurjchem-119 819 27     SPACE eurjchem-119 819 28 y. y. PROPN eurjchem-119 819 29 ; ; PUNCT eurjchem-119 819 30     SPACE eurjchem-119 819 31 hyman hyman PROPN eurjchem-119 819 32 , , PUNCT eurjchem-119 819 33     SPACE eurjchem-119 819 34 b. b. PROPN eurjchem-119 819 35     SPACE eurjchem-119 819 36 t. t. PROPN eurjchem-119 819 37 ; ; PUNCT eurjchem-119 819 38     SPACE eurjchem-119 819 39 webb webb NOUN eurjchem-119 819 40 , , PUNCT eurjchem-119 819 41     SPACE eurjchem-119 819 42 w. w. PROPN eurjchem-119 819 43     SPACE eurjchem-119 819 44 w. w. PROPN eurjchem-119 819 45     SPACE eurjchem-119 819 46 in in ADP eurjchem-119 819 47     SPACE eurjchem-119 819 48 national national ADJ eurjchem-119 819 49     SPACE eurjchem-119 819 50 academy academy NOUN eurjchem-119 819 51     SPACE eurjchem-119 819 52 of of ADP eurjchem-119 819 53     SPACE eurjchem-119 819 54 sciences science NOUN eurjchem-119 819 55     SPACE eurjchem-119 819 56 of of ADP eurjchem-119 819 57     SPACE eurjchem-119 819 58 the the DET eurjchem-119 819 59     SPACE eurjchem-119 819 60 united united ADJ eurjchem-119 819 61     SPACE eurjchem-119 819 62 states state NOUN eurjchem-119 819 63     SPACE eurjchem-119 819 64 of of ADP eurjchem-119 819 65     SPACE eurjchem-119 819 66 america america PROPN eurjchem-119 819 67     SPACE eurjchem-119 819 68 2003 2003 NUM eurjchem-119 819 69 , , PUNCT eurjchem-119 819 70     SPACE eurjchem-119 819 71 100 100 NUM eurjchem-119 819 72 , , PUNCT eurjchem-119 819 73     SPACE eurjchem-119 819 74 7075‐7080 7075‐7080 NUM eurjchem-119 819 75 . . PUNCT eurjchem-119 819 76     SPACE eurjchem-119 820 1 [ [ X eurjchem-119 820 2 117 117 NUM eurjchem-119 820 3 ] ] PUNCT eurjchem-119 820 4 . . PUNCT eurjchem-119 821 1 wang wang PROPN eurjchem-119 821 2 , , PUNCT eurjchem-119 821 3     SPACE eurjchem-119 821 4 c. c. PROPN eurjchem-119 821 5     SPACE eurjchem-119 821 6 k. k. PROPN eurjchem-119 821 7 ; ; PUNCT eurjchem-119 821 8     SPACE eurjchem-119 821 9 macak macak NOUN eurjchem-119 821 10 , , PUNCT eurjchem-119 821 11     SPACE eurjchem-119 821 12 p. p. NOUN eurjchem-119 821 13 ; ; PUNCT eurjchem-119 821 14     SPACE eurjchem-119 821 15 luo luo PROPN eurjchem-119 821 16 , , PUNCT eurjchem-119 821 17     SPACE eurjchem-119 821 18 y. y. NOUN eurjchem-119 821 19 ; ; PUNCT eurjchem-119 821 20     SPACE eurjchem-119 821 21 agren agren NOUN eurjchem-119 821 22 , , PUNCT eurjchem-119 821 23     SPACE eurjchem-119 821 24 h. h. PROPN eurjchem-119 821 25     SPACE eurjchem-119 821 26 j. j. PROPN eurjchem-119 821 27     SPACE eurjchem-119 821 28 chem chem NOUN eurjchem-119 821 29 . . PUNCT eurjchem-119 821 30     SPACE eurjchem-119 821 31 phys phy NOUN eurjchem-119 821 32 . . PUNCT eurjchem-119 821 33     SPACE eurjchem-119 821 34 2001 2001 NUM eurjchem-119 821 35 , , PUNCT eurjchem-119 821 36     SPACE eurjchem-119 821 37 114 114 NUM eurjchem-119 821 38 , , PUNCT eurjchem-119 821 39     SPACE eurjchem-119 821 40 9813‐9820 9813‐9820 NOUN eurjchem-119 821 41 . . PUNCT eurjchem-119 821 42     SPACE eurjchem-119 822 1 [ [ X eurjchem-119 822 2 118 118 NUM eurjchem-119 822 3 ] ] PUNCT eurjchem-119 822 4 . . PUNCT eurjchem-119 822 5 albota albota NOUN eurjchem-119 822 6 , , PUNCT eurjchem-119 822 7     SPACE eurjchem-119 822 8 m. m. NOUN eurjchem-119 822 9 ; ; PUNCT eurjchem-119 822 10     SPACE eurjchem-119 822 11 beljonne beljonne NOUN eurjchem-119 822 12 , , PUNCT eurjchem-119 822 13     SPACE eurjchem-119 822 14 d. d. PROPN eurjchem-119 822 15 ; ; PUNCT eurjchem-119 822 16     SPACE eurjchem-119 822 17 bredas breda NOUN eurjchem-119 822 18 , , PUNCT eurjchem-119 822 19     SPACE eurjchem-119 822 20 j. j. PROPN eurjchem-119 822 21     SPACE eurjchem-119 822 22 l. l. PROPN eurjchem-119 822 23 ; ; PUNCT eurjchem-119 822 24     SPACE eurjchem-119 822 25 ehrlich ehrlich NOUN eurjchem-119 822 26 , , PUNCT eurjchem-119 822 27     SPACE eurjchem-119 822 28 j. j. PROPN eurjchem-119 822 29     SPACE eurjchem-119 822 30 e. e. PROPN eurjchem-119 822 31 ; ; PUNCT eurjchem-119 822 32     SPACE eurjchem-119 822 33 fu fu NOUN eurjchem-119 822 34 , , PUNCT eurjchem-119 822 35     SPACE eurjchem-119 822 36 j. j. PROPN eurjchem-119 822 37     SPACE eurjchem-119 822 38 y. y. PROPN eurjchem-119 822 39 ; ; PUNCT eurjchem-119 822 40     SPACE eurjchem-119 822 41 heikal heikal NOUN eurjchem-119 822 42 , , PUNCT eurjchem-119 822 43     SPACE eurjchem-119 822 44 a. a. NOUN eurjchem-119 822 45     SPACE eurjchem-119 822 46 a. a. NOUN eurjchem-119 822 47 ; ; PUNCT eurjchem-119 822 48     SPACE eurjchem-119 822 49 hess hess NOUN eurjchem-119 822 50 , , PUNCT eurjchem-119 822 51     SPACE eurjchem-119 822 52 s. s. PROPN eurjchem-119 822 53     SPACE eurjchem-119 822 54 e. e. PROPN eurjchem-119 822 55 ; ; PUNCT eurjchem-119 822 56     SPACE eurjchem-119 822 57 kogej kogej NOUN eurjchem-119 822 58 , , PUNCT eurjchem-119 822 59     SPACE eurjchem-119 822 60 t. t. PROPN eurjchem-119 822 61 ; ; PUNCT eurjchem-119 822 62     SPACE eurjchem-119 822 63 levin levin PROPN eurjchem-119 822 64 , , PUNCT eurjchem-119 822 65     SPACE eurjchem-119 822 66 m. m. NOUN eurjchem-119 822 67     SPACE eurjchem-119 822 68 d. d. PROPN eurjchem-119 822 69 ; ; PUNCT eurjchem-119 822 70     SPACE eurjchem-119 822 71 marder marder NOUN eurjchem-119 822 72 , , PUNCT eurjchem-119 822 73     SPACE eurjchem-119 822 74 s. s. PROPN eurjchem-119 822 75     SPACE eurjchem-119 822 76 r. r. PROPN eurjchem-119 822 77 ; ; PUNCT eurjchem-119 822 78     SPACE eurjchem-119 822 79 mccord‐maughon mccord‐maughon PROPN eurjchem-119 822 80 , , PUNCT eurjchem-119 822 81     SPACE eurjchem-119 822 82 d. d. PROPN eurjchem-119 822 83 ; ; PUNCT eurjchem-119 822 84     SPACE eurjchem-119 822 85 perry perry NOUN eurjchem-119 822 86 , , PUNCT eurjchem-119 822 87     SPACE eurjchem-119 822 88 j. j. PROPN eurjchem-119 822 89     SPACE eurjchem-119 822 90 w. w. PROPN eurjchem-119 822 91 ; ; PUNCT eurjchem-119 822 92     SPACE eurjchem-119 822 93 rockel rockel NOUN eurjchem-119 822 94 , , PUNCT eurjchem-119 822 95     SPACE eurjchem-119 822 96 h. h. PROPN eurjchem-119 822 97 ; ; PUNCT eurjchem-119 822 98     SPACE eurjchem-119 822 99 rumi rumi PROPN eurjchem-119 822 100 , , PUNCT eurjchem-119 822 101     SPACE eurjchem-119 822 102 m. m. NOUN eurjchem-119 822 103 ; ; PUNCT eurjchem-119 822 104     SPACE eurjchem-119 822 105 subramaniam subramaniam PROPN eurjchem-119 822 106 , , PUNCT eurjchem-119 822 107     SPACE eurjchem-119 822 108 c. c. NOUN eurjchem-119 822 109 ; ; PUNCT eurjchem-119 822 110     SPACE eurjchem-119 822 111 webb webb NOUN eurjchem-119 822 112 , , PUNCT eurjchem-119 822 113     SPACE eurjchem-119 822 114 w. w. PROPN eurjchem-119 822 115     SPACE eurjchem-119 822 116 w. w. PROPN eurjchem-119 822 117 ; ; PUNCT eurjchem-119 822 118     SPACE eurjchem-119 822 119 wu wu PROPN eurjchem-119 822 120 , , PUNCT eurjchem-119 822 121     SPACE eurjchem-119 822 122 x. x. NOUN eurjchem-119 822 123     SPACE eurjchem-119 822 124 l. l. PROPN eurjchem-119 822 125 ; ; PUNCT eurjchem-119 822 126     SPACE eurjchem-119 822 127 xu xu PROPN eurjchem-119 822 128 , , PUNCT eurjchem-119 822 129     SPACE eurjchem-119 822 130 c. c. PROPN eurjchem-119 822 131     SPACE eurjchem-119 822 132 science science NOUN eurjchem-119 822 133     SPACE eurjchem-119 822 134 1998 1998 NUM eurjchem-119 822 135 , , PUNCT eurjchem-119 822 136     SPACE eurjchem-119 822 137 281 281 NUM eurjchem-119 822 138 , , PUNCT eurjchem-119 822 139     SPACE eurjchem-119 822 140 1653‐1656 1653‐1656 NUM eurjchem-119 822 141 . . PUNCT eurjchem-119 822 142     SPACE eurjchem-119 823 1 [ [ X eurjchem-119 823 2 119 119 NUM eurjchem-119 823 3 ] ] PUNCT eurjchem-119 823 4 . . PUNCT eurjchem-119 823 5 belfield belfield PROPN eurjchem-119 823 6 , , PUNCT eurjchem-119 823 7     SPACE eurjchem-119 823 8 k. k. PROPN eurjchem-119 823 9     SPACE eurjchem-119 823 10 d. d. PROPN eurjchem-119 823 11 ; ; PUNCT eurjchem-119 823 12     SPACE eurjchem-119 823 13 schafer schafer NOUN eurjchem-119 823 14 , , PUNCT eurjchem-119 823 15     SPACE eurjchem-119 823 16 k. k. PROPN eurjchem-119 823 17     SPACE eurjchem-119 823 18 j. j. PROPN eurjchem-119 823 19 ; ; PUNCT eurjchem-119 823 20     SPACE eurjchem-119 823 21 liu liu PROPN eurjchem-119 823 22 , , PUNCT eurjchem-119 823 23     SPACE eurjchem-119 823 24 y. y. NOUN eurjchem-119 823 25     SPACE eurjchem-119 823 26 u. u. PROPN eurjchem-119 823 27 ; ; PUNCT eurjchem-119 823 28     SPACE eurjchem-119 823 29 liu liu PROPN eurjchem-119 823 30 , , PUNCT eurjchem-119 823 31     SPACE eurjchem-119 823 32 j. j. PROPN eurjchem-119 823 33 ; ; PUNCT eurjchem-119 823 34     SPACE eurjchem-119 823 35 ren ren PROPN eurjchem-119 823 36 , , PUNCT eurjchem-119 823 37     SPACE eurjchem-119 823 38 x. x. PROPN eurjchem-119 823 39     SPACE eurjchem-119 823 40 b. b. PROPN eurjchem-119 823 41 ; ; PUNCT eurjchem-119 823 42     SPACE eurjchem-119 823 43 van van PROPN eurjchem-119 823 44     SPACE eurjchem-119 823 45 stryland stryland PROPN eurjchem-119 823 46 , , PUNCT eurjchem-119 823 47     SPACE eurjchem-119 823 48 e. e. PROPN eurjchem-119 823 49     SPACE eurjchem-119 823 50 w. w. PROPN eurjchem-119 823 51     SPACE eurjchem-119 823 52 j. j. PROPN eurjchem-119 823 53     SPACE eurjchem-119 823 54 phys phy NOUN eurjchem-119 823 55 . . PUNCT eurjchem-119 823 56     SPACE eurjchem-119 823 57 org org PROPN eurjchem-119 823 58 . . PUNCT eurjchem-119 823 59     SPACE eurjchem-119 823 60 chem chem NOUN eurjchem-119 823 61 . . PUNCT eurjchem-119 823 62     SPACE eurjchem-119 823 63 2000 2000 NUM eurjchem-119 823 64 , , PUNCT eurjchem-119 823 65     SPACE eurjchem-119 823 66 13 13 NUM eurjchem-119 823 67 , , PUNCT eurjchem-119 823 68     SPACE eurjchem-119 823 69 837‐849 837‐849 NUM eurjchem-119 823 70 . . PUNCT eurjchem-119 823 71     SPACE eurjchem-119 824 1 [ [ X eurjchem-119 824 2 120 120 NUM eurjchem-119 824 3 ] ] PUNCT eurjchem-119 824 4 . . PUNCT eurjchem-119 825 1 belfield belfield PROPN eurjchem-119 825 2 , , PUNCT eurjchem-119 825 3     SPACE eurjchem-119 825 4 k. k. PROPN eurjchem-119 825 5     SPACE eurjchem-119 825 6 d. d. PROPN eurjchem-119 825 7 ; ; PUNCT eurjchem-119 825 8     SPACE eurjchem-119 825 9 morales morale NOUN eurjchem-119 825 10 , , PUNCT eurjchem-119 825 11     SPACE eurjchem-119 825 12 a. a. NOUN eurjchem-119 825 13     SPACE eurjchem-119 825 14 r. r. PROPN eurjchem-119 825 15 ; ; PUNCT eurjchem-119 825 16     SPACE eurjchem-119 825 17 kang kang PROPN eurjchem-119 825 18 , , PUNCT eurjchem-119 825 19     SPACE eurjchem-119 825 20 b. b. PROPN eurjchem-119 825 21     SPACE eurjchem-119 825 22 s. s. PROPN eurjchem-119 825 23 ; ; PUNCT eurjchem-119 825 24     SPACE eurjchem-119 825 25 hales hale NOUN eurjchem-119 825 26 , , PUNCT eurjchem-119 825 27     SPACE eurjchem-119 825 28 j. j. PROPN eurjchem-119 825 29     SPACE eurjchem-119 825 30 m. m. NOUN eurjchem-119 825 31 ; ; PUNCT eurjchem-119 825 32     SPACE eurjchem-119 825 33 hagan hagan NOUN eurjchem-119 825 34 , , PUNCT eurjchem-119 825 35     SPACE eurjchem-119 825 36 d. d. PROPN eurjchem-119 825 37     SPACE eurjchem-119 825 38 j. j. PROPN eurjchem-119 825 39 ; ; PUNCT eurjchem-119 825 40     SPACE eurjchem-119 825 41 van van PROPN eurjchem-119 825 42     SPACE eurjchem-119 825 43 stryland stryland NOUN eurjchem-119 825 44 , , PUNCT eurjchem-119 825 45     SPACE eurjchem-119 825 46 e. e. PROPN eurjchem-119 825 47     SPACE eurjchem-119 825 48 w. w. PROPN eurjchem-119 825 49 ; ; PUNCT eurjchem-119 825 50     SPACE eurjchem-119 825 51 chapela chapela PROPN eurjchem-119 825 52 , , PUNCT eurjchem-119 825 53     SPACE eurjchem-119 825 54 v. v. NOUN eurjchem-119 825 55     SPACE eurjchem-119 825 56 m. m. NOUN eurjchem-119 825 57 ; ; PUNCT eurjchem-119 825 58     SPACE eurjchem-119 825 59 percino percino NOUN eurjchem-119 825 60 , , PUNCT eurjchem-119 825 61     SPACE eurjchem-119 825 62 j. j. PROPN eurjchem-119 825 63     SPACE eurjchem-119 825 64 chem chem NOUN eurjchem-119 825 65 . . PUNCT eurjchem-119 825 66     SPACE eurjchem-119 825 67 mater mater NOUN eurjchem-119 825 68 . . PUNCT eurjchem-119 825 69     SPACE eurjchem-119 825 70 2004 2004 NUM eurjchem-119 825 71 , , PUNCT eurjchem-119 825 72     SPACE eurjchem-119 825 73 16 16 NUM eurjchem-119 825 74 , , PUNCT eurjchem-119 825 75     SPACE eurjchem-119 825 76 4634‐4641 4634‐4641 NUM eurjchem-119 825 77 . . PUNCT eurjchem-119 825 78     SPACE eurjchem-119 826 1 [ [ X eurjchem-119 826 2 121 121 NUM eurjchem-119 826 3 ] ] PUNCT eurjchem-119 826 4 . . PUNCT eurjchem-119 827 1 kim kim PROPN eurjchem-119 827 2 , , PUNCT eurjchem-119 827 3     SPACE eurjchem-119 827 4 s. s. PROPN eurjchem-119 827 5 ; ; PUNCT eurjchem-119 827 6     SPACE eurjchem-119 827 7 wang wang PROPN eurjchem-119 827 8 , , PUNCT eurjchem-119 827 9     SPACE eurjchem-119 827 10 z. z. PROPN eurjchem-119 827 11 ; ; PUNCT eurjchem-119 827 12     SPACE eurjchem-119 827 13 hagan hagan NOUN eurjchem-119 827 14 , , PUNCT eurjchem-119 827 15     SPACE eurjchem-119 827 16 d. d. PROPN eurjchem-119 827 17     SPACE eurjchem-119 827 18 j. j. PROPN eurjchem-119 827 19 ; ; PUNCT eurjchem-119 827 20     SPACE eurjchem-119 827 21 van van PROPN eurjchem-119 827 22     SPACE eurjchem-119 827 23 stryland stryland NOUN eurjchem-119 827 24 , , PUNCT eurjchem-119 827 25     SPACE eurjchem-119 827 26 e. e. PROPN eurjchem-119 827 27     SPACE eurjchem-119 827 28 w. w. PROPN eurjchem-119 827 29 ; ; PUNCT eurjchem-119 827 30     SPACE eurjchem-119 827 31 kobyakov kobyakov NOUN eurjchem-119 827 32 , , PUNCT eurjchem-119 827 33     SPACE eurjchem-119 827 34 a. a. NOUN eurjchem-119 827 35 ; ; PUNCT eurjchem-119 827 36     SPACE eurjchem-119 827 37 lederer lederer PROPN eurjchem-119 827 38 , , PUNCT eurjchem-119 827 39     SPACE eurjchem-119 827 40 f. f. PROPN eurjchem-119 827 41 ; ; PUNCT eurjchem-119 827 42     SPACE eurjchem-119 827 43 assanto assanto NOUN eurjchem-119 827 44 , , PUNCT eurjchem-119 827 45     SPACE eurjchem-119 827 46 g. g. NOUN eurjchem-119 827 47     SPACE eurjchem-119 827 48 ieee ieee PROPN eurjchem-119 827 49     SPACE eurjchem-119 827 50 j. j. PROPN eurjchem-119 827 51     SPACE eurjchem-119 827 52 quantum quantum PROPN eurjchem-119 827 53     SPACE eurjchem-119 827 54 electron electron NOUN eurjchem-119 827 55 . . PUNCT eurjchem-119 827 56     SPACE eurjchem-119 827 57 1998 1998 NUM eurjchem-119 827 58 , , PUNCT eurjchem-119 827 59     SPACE eurjchem-119 827 60 34 34 NUM eurjchem-119 827 61 , , PUNCT eurjchem-119 827 62     SPACE eurjchem-119 827 63 666‐672 666‐672 NOUN eurjchem-119 827 64 . . PUNCT eurjchem-119 827 65     SPACE eurjchem-119 828 1 [ [ X eurjchem-119 828 2 122 122 NUM eurjchem-119 828 3 ] ] PUNCT eurjchem-119 828 4 . . PUNCT eurjchem-119 828 5     SPACE eurjchem-119 828 6 ventelon ventelon PROPN eurjchem-119 828 7 , , PUNCT eurjchem-119 828 8     SPACE eurjchem-119 828 9 l. l. PROPN eurjchem-119 828 10 ; ; PUNCT eurjchem-119 828 11     SPACE eurjchem-119 828 12 moreaux moreaux NOUN eurjchem-119 828 13 , , PUNCT eurjchem-119 828 14     SPACE eurjchem-119 828 15 l. l. PROPN eurjchem-119 828 16 ; ; PUNCT eurjchem-119 828 17     SPACE eurjchem-119 828 18 mertz mertz PROPN eurjchem-119 828 19 , , PUNCT eurjchem-119 828 20     SPACE eurjchem-119 828 21 j. j. PROPN eurjchem-119 828 22 ; ; PUNCT eurjchem-119 828 23     SPACE eurjchem-119 828 24 blanchard‐desce blanchard‐desce NOUN eurjchem-119 828 25 , , PUNCT eurjchem-119 828 26     SPACE eurjchem-119 828 27 m. m. NOUN eurjchem-119 828 28     SPACE eurjchem-119 828 29 chem chem NOUN eurjchem-119 828 30 . . PUNCT eurjchem-119 828 31     SPACE eurjchem-119 828 32 commun commun PROPN eurjchem-119 828 33 . . PUNCT eurjchem-119 828 34     SPACE eurjchem-119 828 35 1999 1999 NUM eurjchem-119 828 36 , , PUNCT eurjchem-119 828 37     SPACE eurjchem-119 828 38 2055‐2056 2055‐2056 NUM eurjchem-119 828 39 . . PUNCT eurjchem-119 828 40     SPACE eurjchem-119 829 1 [ [ X eurjchem-119 829 2 123 123 NUM eurjchem-119 829 3 ] ] PUNCT eurjchem-119 829 4 . . PUNCT eurjchem-119 830 1 kim kim PROPN eurjchem-119 830 2 , , PUNCT eurjchem-119 830 3     SPACE eurjchem-119 830 4 o. o. PROPN eurjchem-119 830 5     SPACE eurjchem-119 830 6 k. k. PROPN eurjchem-119 830 7 ; ; PUNCT eurjchem-119 830 8     SPACE eurjchem-119 830 9 lee lee PROPN eurjchem-119 830 10 , , PUNCT eurjchem-119 830 11     SPACE eurjchem-119 830 12 k. k. PROPN eurjchem-119 830 13     SPACE eurjchem-119 830 14 s. s. PROPN eurjchem-119 830 15 ; ; PUNCT eurjchem-119 830 16     SPACE eurjchem-119 830 17 woo woo PROPN eurjchem-119 830 18 , , PUNCT eurjchem-119 830 19     SPACE eurjchem-119 830 20 h. h. PROPN eurjchem-119 830 21     SPACE eurjchem-119 830 22 y. y. PROPN eurjchem-119 830 23 ; ; PUNCT eurjchem-119 830 24     SPACE eurjchem-119 830 25 kim kim PROPN eurjchem-119 830 26 , , PUNCT eurjchem-119 830 27     SPACE eurjchem-119 830 28 k. k. PROPN eurjchem-119 830 29     SPACE eurjchem-119 830 30 s. s. PROPN eurjchem-119 830 31 ; ; PUNCT eurjchem-119 830 32     SPACE eurjchem-119 830 33 he he PRON eurjchem-119 830 34 , , PUNCT eurjchem-119 830 35     SPACE eurjchem-119 830 36 g. g. PROPN eurjchem-119 830 37     SPACE eurjchem-119 830 38 s. s. PROPN eurjchem-119 830 39 ; ; PUNCT eurjchem-119 830 40     SPACE eurjchem-119 830 41 swiatkiewicz swiatkiewicz VERB eurjchem-119 830 42 , , PUNCT eurjchem-119 830 43     SPACE eurjchem-119 830 44 j. j. PROPN eurjchem-119 830 45 ; ; PUNCT eurjchem-119 830 46     SPACE eurjchem-119 830 47 prasad prasad NOUN eurjchem-119 830 48 , , PUNCT eurjchem-119 830 49     SPACE eurjchem-119 830 50 p. p. NOUN eurjchem-119 830 51     SPACE eurjchem-119 830 52 n. n. NOUN eurjchem-119 830 53     SPACE eurjchem-119 830 54 chem chem NOUN eurjchem-119 830 55 . . PUNCT eurjchem-119 830 56     SPACE eurjchem-119 831 1 mater mater NOUN eurjchem-119 831 2 . . PUNCT eurjchem-119 831 3     SPACE eurjchem-119 832 1 2000 2000 NUM eurjchem-119 832 2 , , PUNCT eurjchem-119 832 3     SPACE eurjchem-119 832 4 12 12 NUM eurjchem-119 832 5 , , PUNCT eurjchem-119 832 6     SPACE eurjchem-119 832 7 284‐+ 284‐+ NUM eurjchem-119 832 8 . . PUNCT eurjchem-119 832 9     SPACE eurjchem-119 833 1 [ [ X eurjchem-119 833 2 124 124 NUM eurjchem-119 833 3 ] ] PUNCT eurjchem-119 833 4 . . PUNCT eurjchem-119 834 1 mikhailov mikhailov PROPN eurjchem-119 834 2 , , PUNCT eurjchem-119 834 3     SPACE eurjchem-119 834 4 i. i. NOUN eurjchem-119 834 5     SPACE eurjchem-119 834 6 a. a. NOUN eurjchem-119 834 7 ; ; PUNCT eurjchem-119 834 8     SPACE eurjchem-119 834 9 bondar bondar NOUN eurjchem-119 834 10 , , PUNCT eurjchem-119 834 11     SPACE eurjchem-119 834 12 m. m. NOUN eurjchem-119 834 13     SPACE eurjchem-119 834 14 v. v. PROPN eurjchem-119 834 15 ; ; PUNCT eurjchem-119 834 16     SPACE eurjchem-119 834 17 belfield belfield NOUN eurjchem-119 834 18 , , PUNCT eurjchem-119 834 19     SPACE eurjchem-119 834 20 k. k. PROPN eurjchem-119 834 21     SPACE eurjchem-119 834 22 d. d. PROPN eurjchem-119 834 23 ; ; PUNCT eurjchem-119 834 24     SPACE eurjchem-119 834 25 masunov masunov NOUN eurjchem-119 834 26 , , PUNCT eurjchem-119 834 27     SPACE eurjchem-119 834 28 a. a. NOUN eurjchem-119 834 29     SPACE eurjchem-119 834 30 e. e. PROPN eurjchem-119 834 31     SPACE eurjchem-119 834 32 j. j. PROPN eurjchem-119 834 33     SPACE eurjchem-119 834 34 phys phy NOUN eurjchem-119 834 35 . . PUNCT eurjchem-119 834 36     SPACE eurjchem-119 834 37 chem chem NOUN eurjchem-119 834 38 . . PUNCT eurjchem-119 834 39     SPACE eurjchem-119 835 1 c c NOUN eurjchem-119 835 2     SPACE eurjchem-119 835 3 2009 2009 NUM eurjchem-119 835 4 , , PUNCT eurjchem-119 835 5     SPACE eurjchem-119 835 6 113 113 NUM eurjchem-119 835 7 , , PUNCT eurjchem-119 835 8     SPACE eurjchem-119 835 9 20719‐20724 20719‐20724 NUM eurjchem-119 835 10 . . PUNCT eurjchem-119 835 11     SPACE eurjchem-119 835 12 masunov masunov NOUN eurjchem-119 835 13     SPACE eurjchem-119 835 14 and and CCONJ eurjchem-119 835 15     SPACE eurjchem-119 835 16 mikhailov mikhailov PROPN eurjchem-119 835 17     SPACE eurjchem-119 835 18 / / SYM eurjchem-119 835 19     SPACE eurjchem-119 835 20 european european ADJ eurjchem-119 835 21     SPACE eurjchem-119 835 22 journal journal NOUN eurjchem-119 835 23     SPACE eurjchem-119 835 24 of of ADP eurjchem-119 835 25     SPACE eurjchem-119 835 26 chemistry chemistry NOUN eurjchem-119 835 27     SPACE eurjchem-119 835 28 1 1 NUM eurjchem-119 835 29     SPACE eurjchem-119 835 30 ( ( PUNCT eurjchem-119 835 31 2 2 NUM eurjchem-119 835 32 ) ) PUNCT eurjchem-119 835 33     SPACE eurjchem-119 835 34 ( ( PUNCT eurjchem-119 835 35 2010 2010 NUM eurjchem-119 835 36 ) ) PUNCT eurjchem-119 835 37     SPACE eurjchem-119 835 38 142­161 142­161 NUM eurjchem-119 835 39     SPACE eurjchem-119 836 1 161 161 NUM eurjchem-119 836 2     SPACE eurjchem-119 836 3 [ [ X eurjchem-119 836 4 125 125 NUM eurjchem-119 836 5 ] ] PUNCT eurjchem-119 836 6 . . PUNCT eurjchem-119 837 1 suponitsky suponitsky PROPN eurjchem-119 837 2 , , PUNCT eurjchem-119 837 3     SPACE eurjchem-119 837 4 k. k. PROPN eurjchem-119 837 5     SPACE eurjchem-119 837 6 y. y. PROPN eurjchem-119 837 7 ; ; PUNCT eurjchem-119 837 8     SPACE eurjchem-119 837 9 masunov masunov NOUN eurjchem-119 837 10 , , PUNCT eurjchem-119 837 11     SPACE eurjchem-119 837 12 a. a. NOUN eurjchem-119 837 13     SPACE eurjchem-119 837 14 e. e. PROPN eurjchem-119 837 15 ; ; PUNCT eurjchem-119 837 16     SPACE eurjchem-119 837 17 antipin antipin NOUN eurjchem-119 837 18 , , PUNCT eurjchem-119 837 19     SPACE eurjchem-119 837 20 m. m. NOUN eurjchem-119 837 21     SPACE eurjchem-119 837 22 y. y. PROPN eurjchem-119 837 23     SPACE eurjchem-119 837 24 mendeleev mendeleev PROPN eurjchem-119 837 25     SPACE eurjchem-119 837 26 commun commun PROPN eurjchem-119 837 27 . . PUNCT eurjchem-119 837 28     SPACE eurjchem-119 837 29 2009 2009 NUM eurjchem-119 837 30 , , PUNCT eurjchem-119 837 31     SPACE eurjchem-119 837 32 19 19 NUM eurjchem-119 837 33 , , PUNCT eurjchem-119 837 34     SPACE eurjchem-119 837 35 311‐313 311‐313 NUM eurjchem-119 837 36 . . PUNCT eurjchem-119 837 37     SPACE eurjchem-119 838 1 [ [ X eurjchem-119 838 2 126 126 NUM eurjchem-119 838 3 ] ] PUNCT eurjchem-119 838 4 . . PUNCT eurjchem-119 839 1 iordanov iordanov PROPN eurjchem-119 839 2 , , PUNCT eurjchem-119 839 3     SPACE eurjchem-119 839 4 t. t. PROPN eurjchem-119 839 5     SPACE eurjchem-119 839 6 d. d. PROPN eurjchem-119 839 7 ; ; PUNCT eurjchem-119 839 8     SPACE eurjchem-119 839 9 davis davis PROPN eurjchem-119 839 10 , , PUNCT eurjchem-119 839 11     SPACE eurjchem-119 839 12 j. j. PROPN eurjchem-119 839 13     SPACE eurjchem-119 839 14 l. l. PROPN eurjchem-119 839 15 ; ; PUNCT eurjchem-119 839 16     SPACE eurjchem-119 839 17 masunov masunov NOUN eurjchem-119 839 18 , , PUNCT eurjchem-119 839 19     SPACE eurjchem-119 839 20 a. a. NOUN eurjchem-119 839 21     SPACE eurjchem-119 839 22 e. e. PROPN eurjchem-119 839 23 ; ; PUNCT eurjchem-119 839 24     SPACE eurjchem-119 839 25 levenson levenson PROPN eurjchem-119 839 26 , , PUNCT eurjchem-119 839 27     SPACE eurjchem-119 839 28 a. a. NOUN eurjchem-119 839 29 ; ; PUNCT eurjchem-119 839 30     SPACE eurjchem-119 839 31 przhonska przhonska NOUN eurjchem-119 839 32 , , PUNCT eurjchem-119 839 33     SPACE eurjchem-119 839 34 o. o. PROPN eurjchem-119 839 35     SPACE eurjchem-119 839 36 v. v. PROPN eurjchem-119 839 37 ; ; PUNCT eurjchem-119 839 38     SPACE eurjchem-119 839 39 kachkovski kachkovski PROPN eurjchem-119 839 40 , , PUNCT eurjchem-119 839 41     SPACE eurjchem-119 839 42 a. a. NOUN eurjchem-119 839 43     SPACE eurjchem-119 839 44 d. d. PROPN eurjchem-119 839 45     SPACE eurjchem-119 839 46 int int PROPN eurjchem-119 839 47 . . PUNCT eurjchem-119 839 48     SPACE eurjchem-119 840 1 j. j. PROPN eurjchem-119 840 2     SPACE eurjchem-119 840 3 quantum quantum NOUN eurjchem-119 840 4     SPACE eurjchem-119 840 5 chem chem NOUN eurjchem-119 840 6     SPACE eurjchem-119 840 7 2009 2009 NUM eurjchem-119 840 8 , , PUNCT eurjchem-119 840 9     SPACE eurjchem-119 840 10 109 109 NUM eurjchem-119 840 11 , , PUNCT eurjchem-119 840 12     SPACE eurjchem-119 840 13 3592‐3601 3592‐3601 NUM eurjchem-119 840 14 . . PUNCT eurjchem-119 840 15     SPACE eurjchem-119 841 1 [ [ X eurjchem-119 841 2 127 127 NUM eurjchem-119 841 3 ] ] PUNCT eurjchem-119 841 4 . . PUNCT eurjchem-119 842 1 suponitsky suponitsky PROPN eurjchem-119 842 2 , , PUNCT eurjchem-119 842 3     SPACE eurjchem-119 842 4 k. k. PROPN eurjchem-119 842 5     SPACE eurjchem-119 842 6 y. y. PROPN eurjchem-119 842 7 ; ; PUNCT eurjchem-119 842 8     SPACE eurjchem-119 842 9 liao liao PROPN eurjchem-119 842 10 , , PUNCT eurjchem-119 842 11     SPACE eurjchem-119 842 12 y. y. NOUN eurjchem-119 842 13 ; ; PUNCT eurjchem-119 842 14     SPACE eurjchem-119 842 15 masunov masunov NOUN eurjchem-119 842 16 , , PUNCT eurjchem-119 842 17     SPACE eurjchem-119 842 18 a. a. NOUN eurjchem-119 842 19     SPACE eurjchem-119 842 20 e. e. PROPN eurjchem-119 842 21     SPACE eurjchem-119 842 22 j. j. PROPN eurjchem-119 842 23     SPACE eurjchem-119 842 24 phys phy NOUN eurjchem-119 842 25 . . PUNCT eurjchem-119 842 26     SPACE eurjchem-119 842 27 chem chem NOUN eurjchem-119 842 28 . . PUNCT eurjchem-119 842 29     SPACE eurjchem-119 843 1 a a DET eurjchem-119 843 2     SPACE eurjchem-119 843 3 2009 2009 NUM eurjchem-119 843 4 , , PUNCT eurjchem-119 843 5     SPACE eurjchem-119 843 6 113 113 NUM eurjchem-119 843 7 , , PUNCT eurjchem-119 843 8     SPACE eurjchem-119 843 9 10994‐11001 10994‐11001 NUM eurjchem-119 843 10 . . PUNCT eurjchem-119 843 11     SPACE eurjchem-119 844 1 [ [ X eurjchem-119 844 2 128 128 NUM eurjchem-119 844 3 ] ] PUNCT eurjchem-119 844 4 . . PUNCT eurjchem-119 845 1 toro toro PROPN eurjchem-119 845 2 , , PUNCT eurjchem-119 845 3     SPACE eurjchem-119 845 4 c. c. NOUN eurjchem-119 845 5 ; ; PUNCT eurjchem-119 845 6     SPACE eurjchem-119 845 7 de de NOUN eurjchem-119 845 8     SPACE eurjchem-119 845 9 boni boni NOUN eurjchem-119 845 10 , , PUNCT eurjchem-119 845 11     SPACE eurjchem-119 845 12 l. l. PROPN eurjchem-119 845 13 ; ; PUNCT eurjchem-119 845 14     SPACE eurjchem-119 845 15 yao yao NOUN eurjchem-119 845 16 , , PUNCT eurjchem-119 845 17     SPACE eurjchem-119 845 18 s. s. PROPN eurjchem-119 845 19 ; ; PUNCT eurjchem-119 845 20     SPACE eurjchem-119 845 21 ritchie ritchie PROPN eurjchem-119 845 22 , , PUNCT eurjchem-119 845 23     SPACE eurjchem-119 845 24 j. j. PROPN eurjchem-119 845 25     SPACE eurjchem-119 845 26 p. p. PROPN eurjchem-119 845 27 ; ; PUNCT eurjchem-119 845 28     SPACE eurjchem-119 845 29 masunov masunov NOUN eurjchem-119 845 30 , , PUNCT eurjchem-119 845 31     SPACE eurjchem-119 845 32 a. a. NOUN eurjchem-119 845 33     SPACE eurjchem-119 845 34 e. e. PROPN eurjchem-119 845 35 ; ; PUNCT eurjchem-119 845 36     SPACE eurjchem-119 845 37 belfield belfield PROPN eurjchem-119 845 38 , , PUNCT eurjchem-119 845 39     SPACE eurjchem-119 845 40 k. k. PROPN eurjchem-119 845 41     SPACE eurjchem-119 845 42 d. d. PROPN eurjchem-119 845 43 ; ; PUNCT eurjchem-119 845 44     SPACE eurjchem-119 845 45 hernandez hernandez PROPN eurjchem-119 845 46 , , PUNCT eurjchem-119 845 47     SPACE eurjchem-119 845 48 f. f. PROPN eurjchem-119 845 49     SPACE eurjchem-119 845 50 e. e. PROPN eurjchem-119 845 51     SPACE eurjchem-119 845 52 j. j. PROPN eurjchem-119 845 53     SPACE eurjchem-119 845 54 chem chem NOUN eurjchem-119 845 55 . . PUNCT eurjchem-119 845 56     SPACE eurjchem-119 845 57 phys phy NOUN eurjchem-119 845 58 . . PUNCT eurjchem-119 845 59     SPACE eurjchem-119 845 60 2009 2009 NUM eurjchem-119 845 61 , , PUNCT eurjchem-119 845 62     SPACE eurjchem-119 845 63 130 130 NUM eurjchem-119 845 64 , , PUNCT eurjchem-119 845 65     SPACE eurjchem-119 845 66 6 6 NUM eurjchem-119 845 67 . . PUNCT eurjchem-119 845 68     SPACE eurjchem-119 846 1 [ [ X eurjchem-119 846 2 129 129 NUM eurjchem-119 846 3 ] ] PUNCT eurjchem-119 846 4 . . PUNCT eurjchem-119 847 1 belfield belfield PROPN eurjchem-119 847 2 , , PUNCT eurjchem-119 847 3     SPACE eurjchem-119 847 4 k. k. PROPN eurjchem-119 847 5     SPACE eurjchem-119 847 6 d. d. PROPN eurjchem-119 847 7 ; ; PUNCT eurjchem-119 847 8     SPACE eurjchem-119 847 9 bondar bondar NOUN eurjchem-119 847 10 , , PUNCT eurjchem-119 847 11     SPACE eurjchem-119 847 12 m. m. NOUN eurjchem-119 847 13     SPACE eurjchem-119 847 14 v. v. PROPN eurjchem-119 847 15 ; ; PUNCT eurjchem-119 847 16     SPACE eurjchem-119 847 17 hernandez hernandez PROPN eurjchem-119 847 18 , , PUNCT eurjchem-119 847 19     SPACE eurjchem-119 847 20 f. f. PROPN eurjchem-119 847 21     SPACE eurjchem-119 847 22 e. e. PROPN eurjchem-119 847 23 ; ; PUNCT eurjchem-119 847 24     SPACE eurjchem-119 847 25 masunov masunov NOUN eurjchem-119 847 26 , , PUNCT eurjchem-119 847 27     SPACE eurjchem-119 847 28 a. a. NOUN eurjchem-119 847 29     SPACE eurjchem-119 847 30 e. e. PROPN eurjchem-119 847 31 ; ; PUNCT eurjchem-119 847 32     SPACE eurjchem-119 847 33 mikhailov mikhailov PROPN eurjchem-119 847 34 , , PUNCT eurjchem-119 847 35     SPACE eurjchem-119 847 36 i. i. NOUN eurjchem-119 847 37     SPACE eurjchem-119 847 38 a. a. NOUN eurjchem-119 847 39 ; ; PUNCT eurjchem-119 847 40     SPACE eurjchem-119 847 41 morales morale NOUN eurjchem-119 847 42 , , PUNCT eurjchem-119 847 43     SPACE eurjchem-119 847 44 a. a. NOUN eurjchem-119 847 45     SPACE eurjchem-119 847 46 r. r. PROPN eurjchem-119 847 47 ; ; PUNCT eurjchem-119 847 48     SPACE eurjchem-119 847 49 przhonska przhonska NOUN eurjchem-119 847 50 , , PUNCT eurjchem-119 847 51     SPACE eurjchem-119 847 52 o. o. PROPN eurjchem-119 847 53     SPACE eurjchem-119 847 54 v. v. PROPN eurjchem-119 847 55 ; ; PUNCT eurjchem-119 847 56     SPACE eurjchem-119 847 57 yao yao NOUN eurjchem-119 847 58 , , PUNCT eurjchem-119 847 59     SPACE eurjchem-119 847 60 s. s. PROPN eurjchem-119 847 61     SPACE eurjchem-119 847 62 j. j. PROPN eurjchem-119 847 63     SPACE eurjchem-119 847 64 phys phy NOUN eurjchem-119 847 65 . . PUNCT eurjchem-119 847 66     SPACE eurjchem-119 847 67 chem chem NOUN eurjchem-119 847 68 . . PUNCT eurjchem-119 847 69     SPACE eurjchem-119 848 1 c c X eurjchem-119 848 2     SPACE eurjchem-119 848 3 2009 2009 NUM eurjchem-119 848 4 , , PUNCT eurjchem-119 848 5     SPACE eurjchem-119 848 6 113 113 NUM eurjchem-119 848 7 , , PUNCT eurjchem-119 848 8     SPACE eurjchem-119 848 9 4706‐4711 4706‐4711 NOUN eurjchem-119 848 10 . . PUNCT eurjchem-119 848 11     SPACE eurjchem-119 849 1 [ [ X eurjchem-119 849 2 130 130 NUM eurjchem-119 849 3 ] ] PUNCT eurjchem-119 849 4 . . PUNCT eurjchem-119 850 1 suponitsky suponitsky PROPN eurjchem-119 850 2 , , PUNCT eurjchem-119 850 3     SPACE eurjchem-119 850 4 k. k. PROPN eurjchem-119 850 5     SPACE eurjchem-119 850 6 y. y. PROPN eurjchem-119 850 7 ; ; PUNCT eurjchem-119 850 8     SPACE eurjchem-119 850 9 masunov masunov NOUN eurjchem-119 850 10 , , PUNCT eurjchem-119 850 11     SPACE eurjchem-119 850 12 a. a. NOUN eurjchem-119 850 13     SPACE eurjchem-119 850 14 e. e. PROPN eurjchem-119 850 15 ; ; PUNCT eurjchem-119 850 16     SPACE eurjchem-119 850 17 antipin antipin NOUN eurjchem-119 850 18 , , PUNCT eurjchem-119 850 19     SPACE eurjchem-119 850 20 m. m. NOUN eurjchem-119 850 21     SPACE eurjchem-119 850 22 y. y. PROPN eurjchem-119 850 23     SPACE eurjchem-119 850 24 mendeleev mendeleev PROPN eurjchem-119 850 25     SPACE eurjchem-119 850 26 commun commun PROPN eurjchem-119 850 27 . . PUNCT eurjchem-119 850 28     SPACE eurjchem-119 850 29 2008 2008 NUM eurjchem-119 850 30 , , PUNCT eurjchem-119 850 31     SPACE eurjchem-119 850 32 18 18 NUM eurjchem-119 850 33 , , PUNCT eurjchem-119 850 34     SPACE eurjchem-119 850 35 265‐267 265‐267 NUM eurjchem-119 850 36 . . PUNCT eurjchem-119 850 37     SPACE eurjchem-119 851 1 [ [ X eurjchem-119 851 2 131 131 NUM eurjchem-119 851 3 ] ] PUNCT eurjchem-119 851 4 . . PUNCT eurjchem-119 852 1 suponitsky suponitsky PROPN eurjchem-119 852 2 , , PUNCT eurjchem-119 852 3     SPACE eurjchem-119 852 4 k. k. PROPN eurjchem-119 852 5     SPACE eurjchem-119 852 6 y. y. PROPN eurjchem-119 852 7 ; ; PUNCT eurjchem-119 852 8     SPACE eurjchem-119 852 9 tafur tafur NOUN eurjchem-119 852 10 , , PUNCT eurjchem-119 852 11     SPACE eurjchem-119 852 12 s. s. PROPN eurjchem-119 852 13 ; ; PUNCT eurjchem-119 852 14     SPACE eurjchem-119 852 15 masunov masunov NOUN eurjchem-119 852 16 , , PUNCT eurjchem-119 852 17     SPACE eurjchem-119 852 18 a. a. NOUN eurjchem-119 852 19     SPACE eurjchem-119 852 20 e. e. PROPN eurjchem-119 852 21     SPACE eurjchem-119 852 22 j. j. PROPN eurjchem-119 852 23     SPACE eurjchem-119 852 24 chem chem NOUN eurjchem-119 852 25 . . PUNCT eurjchem-119 852 26     SPACE eurjchem-119 853 1 phys phy NOUN eurjchem-119 853 2 . . PUNCT eurjchem-119 853 3     SPACE eurjchem-119 853 4 2008 2008 NUM eurjchem-119 853 5 , , PUNCT eurjchem-119 853 6     SPACE eurjchem-119 853 7 129 129 NUM eurjchem-119 853 8 , , PUNCT eurjchem-119 853 9     SPACE eurjchem-119 853 10 11 11 NUM eurjchem-119 853 11 . . PUNCT eurjchem-119 853 12     SPACE eurjchem-119 854 1 [ [ X eurjchem-119 854 2 132 132 NUM eurjchem-119 854 3 ] ] PUNCT eurjchem-119 854 4 . . PUNCT eurjchem-119 855 1 toro toro PROPN eurjchem-119 855 2 , , PUNCT eurjchem-119 855 3     SPACE eurjchem-119 855 4 c. c. NOUN eurjchem-119 855 5 ; ; PUNCT eurjchem-119 855 6     SPACE eurjchem-119 855 7 thibert thibert NOUN eurjchem-119 855 8 , , PUNCT eurjchem-119 855 9     SPACE eurjchem-119 855 10 a. a. NOUN eurjchem-119 855 11 ; ; PUNCT eurjchem-119 855 12     SPACE eurjchem-119 855 13 de de PROPN eurjchem-119 855 14     SPACE eurjchem-119 855 15 boni boni NOUN eurjchem-119 855 16 , , PUNCT eurjchem-119 855 17     SPACE eurjchem-119 855 18 l. l. PROPN eurjchem-119 855 19 ; ; PUNCT eurjchem-119 855 20     SPACE eurjchem-119 855 21 masunov masunov NOUN eurjchem-119 855 22 , , PUNCT eurjchem-119 855 23     SPACE eurjchem-119 855 24 a. a. NOUN eurjchem-119 855 25     SPACE eurjchem-119 855 26 e. e. PROPN eurjchem-119 855 27 ; ; PUNCT eurjchem-119 855 28     SPACE eurjchem-119 855 29 hernandez hernandez PROPN eurjchem-119 855 30 , , PUNCT eurjchem-119 855 31     SPACE eurjchem-119 855 32 f. f. PROPN eurjchem-119 855 33     SPACE eurjchem-119 855 34 e. e. PROPN eurjchem-119 855 35     SPACE eurjchem-119 855 36 j. j. PROPN eurjchem-119 855 37     SPACE eurjchem-119 855 38 phys phy NOUN eurjchem-119 855 39 . . PUNCT eurjchem-119 855 40     SPACE eurjchem-119 855 41 chem chem NOUN eurjchem-119 855 42 . . PUNCT eurjchem-119 855 43     SPACE eurjchem-119 856 1 b b X eurjchem-119 856 2     SPACE eurjchem-119 856 3 2008 2008 NUM eurjchem-119 856 4 , , PUNCT eurjchem-119 856 5     SPACE eurjchem-119 856 6 112 112 NUM eurjchem-119 856 7 , , PUNCT eurjchem-119 856 8     SPACE eurjchem-119 856 9 929‐937 929‐937 NOUN eurjchem-119 856 10 . . PUNCT eurjchem-119 856 11     SPACE eurjchem-119 857 1 [ [ X eurjchem-119 857 2 133 133 NUM eurjchem-119 857 3 ] ] PUNCT eurjchem-119 857 4 . . PUNCT eurjchem-119 858 1 kauffman kauffman PROPN eurjchem-119 858 2 , , PUNCT eurjchem-119 858 3     SPACE eurjchem-119 858 4 j. j. PROPN eurjchem-119 858 5     SPACE eurjchem-119 858 6 f. f. PROPN eurjchem-119 858 7 ; ; PUNCT eurjchem-119 858 8     SPACE eurjchem-119 858 9 turner turner NOUN eurjchem-119 858 10 , , PUNCT eurjchem-119 858 11     SPACE eurjchem-119 858 12 j. j. PROPN eurjchem-119 858 13     SPACE eurjchem-119 858 14 m. m. NOUN eurjchem-119 858 15 ; ; PUNCT eurjchem-119 858 16     SPACE eurjchem-119 858 17 alabugin alabugin ADV eurjchem-119 858 18 , , PUNCT eurjchem-119 858 19     SPACE eurjchem-119 858 20 i. i. NOUN eurjchem-119 858 21     SPACE eurjchem-119 858 22 v. v. PROPN eurjchem-119 858 23 ; ; PUNCT eurjchem-119 858 24     SPACE eurjchem-119 858 25 breiner breiner NOUN eurjchem-119 858 26 , , PUNCT eurjchem-119 858 27     SPACE eurjchem-119 858 28 b. b. PROPN eurjchem-119 858 29 ; ; PUNCT eurjchem-119 858 30     SPACE eurjchem-119 858 31 kovalenko kovalenko PROPN eurjchem-119 858 32 , , PUNCT eurjchem-119 858 33     SPACE eurjchem-119 858 34 s. s. PROPN eurjchem-119 858 35     SPACE eurjchem-119 858 36 v. v. PROPN eurjchem-119 858 37 ; ; PUNCT eurjchem-119 858 38     SPACE eurjchem-119 858 39 badaeva badaeva NOUN eurjchem-119 858 40 , , PUNCT eurjchem-119 858 41     SPACE eurjchem-119 858 42 e. e. PROPN eurjchem-119 858 43     SPACE eurjchem-119 858 44 a. a. PROPN eurjchem-119 858 45 ; ; PUNCT eurjchem-119 858 46     SPACE eurjchem-119 858 47 masunov masunov NOUN eurjchem-119 858 48 , , PUNCT eurjchem-119 858 49     SPACE eurjchem-119 858 50 a. a. NOUN eurjchem-119 858 51 ; ; PUNCT eurjchem-119 858 52     SPACE eurjchem-119 858 53 tretiak tretiak NOUN eurjchem-119 858 54 , , PUNCT eurjchem-119 858 55     SPACE eurjchem-119 858 56 s. s. PROPN eurjchem-119 858 57     SPACE eurjchem-119 858 58 j. j. PROPN eurjchem-119 858 59     SPACE eurjchem-119 858 60 phys phy NOUN eurjchem-119 858 61 . . PUNCT eurjchem-119 858 62     SPACE eurjchem-119 858 63 chem chem NOUN eurjchem-119 858 64 . . PUNCT eurjchem-119 858 65     SPACE eurjchem-119 859 1 a a DET eurjchem-119 859 2     SPACE eurjchem-119 859 3 2006 2006 NUM eurjchem-119 859 4 , , PUNCT eurjchem-119 859 5     SPACE eurjchem-119 859 6 110 110 NUM eurjchem-119 859 7 , , PUNCT eurjchem-119 859 8     SPACE eurjchem-119 859 9 241‐251 241‐251 NUM eurjchem-119 859 10 . . PUNCT eurjchem-119 859 11     SPACE eurjchem-119 860 1 [ [ X eurjchem-119 860 2 134 134 NUM eurjchem-119 860 3 ] ] PUNCT eurjchem-119 860 4 . . PUNCT eurjchem-119 861 1 masunov masunov PROPN eurjchem-119 861 2 , , PUNCT eurjchem-119 861 3     SPACE eurjchem-119 861 4 a. a. NOUN eurjchem-119 861 5 ; ; PUNCT eurjchem-119 861 6     SPACE eurjchem-119 861 7 tretiak tretiak NOUN eurjchem-119 861 8 , , PUNCT eurjchem-119 861 9     SPACE eurjchem-119 861 10 s. s. PROPN eurjchem-119 861 11 ; ; PUNCT eurjchem-119 861 12     SPACE eurjchem-119 861 13 hong hong PROPN eurjchem-119 861 14 , , PUNCT eurjchem-119 861 15     SPACE eurjchem-119 861 16 j. j. PROPN eurjchem-119 861 17     SPACE eurjchem-119 861 18 w. w. PROPN eurjchem-119 861 19 ; ; PUNCT eurjchem-119 861 20     SPACE eurjchem-119 861 21 liu liu PROPN eurjchem-119 861 22 , , PUNCT eurjchem-119 861 23     SPACE eurjchem-119 861 24 b. b. PROPN eurjchem-119 861 25 ; ; PUNCT eurjchem-119 861 26     SPACE eurjchem-119 861 27 bazan bazan PROPN eurjchem-119 861 28 , , PUNCT eurjchem-119 861 29     SPACE eurjchem-119 861 30 g. g. PROPN eurjchem-119 861 31     SPACE eurjchem-119 861 32 c. c. PROPN eurjchem-119 861 33     SPACE eurjchem-119 861 34 j. j. PROPN eurjchem-119 861 35     SPACE eurjchem-119 861 36 chem chem NOUN eurjchem-119 861 37 . . PUNCT eurjchem-119 861 38     SPACE eurjchem-119 861 39 phys phy NOUN eurjchem-119 861 40 . . PUNCT eurjchem-119 861 41     SPACE eurjchem-119 861 42 2005 2005 NUM eurjchem-119 861 43 , , PUNCT eurjchem-119 861 44     SPACE eurjchem-119 861 45 122 122 NUM eurjchem-119 861 46 , , PUNCT eurjchem-119 861 47     SPACE eurjchem-119 861 48 10 10 NUM eurjchem-119 861 49 . . PUNCT eurjchem-119 861 50     SPACE eurjchem-119 862 1 [ [ X eurjchem-119 862 2 135 135 NUM eurjchem-119 862 3 ] ] PUNCT eurjchem-119 862 4 . . PUNCT eurjchem-119 863 1 kobko kobko PROPN eurjchem-119 863 2 , , PUNCT eurjchem-119 863 3     SPACE eurjchem-119 863 4 n. n. NOUN eurjchem-119 863 5 ; ; PUNCT eurjchem-119 863 6     SPACE eurjchem-119 863 7 masunov masunov NOUN eurjchem-119 863 8 , , PUNCT eurjchem-119 863 9     SPACE eurjchem-119 863 10 a. a. NOUN eurjchem-119 863 11 ; ; PUNCT eurjchem-119 863 12     SPACE eurjchem-119 863 13 tretiak tretiak NOUN eurjchem-119 863 14 , , PUNCT eurjchem-119 863 15     SPACE eurjchem-119 863 16 s. s. PROPN eurjchem-119 863 17     SPACE eurjchem-119 863 18 chem chem NOUN eurjchem-119 863 19 . . PUNCT eurjchem-119 863 20     SPACE eurjchem-119 863 21 phys phy NOUN eurjchem-119 863 22 . . PUNCT eurjchem-119 863 23     SPACE eurjchem-119 863 24 lett lett PROPN eurjchem-119 863 25 . . PUNCT eurjchem-119 863 26     SPACE eurjchem-119 863 27 2004 2004 NUM eurjchem-119 863 28 , , PUNCT eurjchem-119 863 29     SPACE eurjchem-119 863 30 392 392 NUM eurjchem-119 863 31 , , PUNCT eurjchem-119 863 32     SPACE eurjchem-119 863 33 444‐ 444‐ NUM eurjchem-119 863 34 451 451 NUM eurjchem-119 863 35 . . PUNCT eurjchem-119 863 36     SPACE eurjchem-119 864 1 [ [ X eurjchem-119 864 2 136 136 NUM eurjchem-119 864 3 ] ] PUNCT eurjchem-119 864 4 . . PUNCT eurjchem-119 865 1 fabian fabian PROPN eurjchem-119 865 2 , , PUNCT eurjchem-119 865 3     SPACE eurjchem-119 865 4 j. j. PROPN eurjchem-119 865 5 ; ; PUNCT eurjchem-119 865 6     SPACE eurjchem-119 865 7 diaz diaz PROPN eurjchem-119 865 8 , , PUNCT eurjchem-119 865 9     SPACE eurjchem-119 865 10 l. l. PROPN eurjchem-119 865 11     SPACE eurjchem-119 865 12 a. a. NOUN eurjchem-119 865 13 ; ; PUNCT eurjchem-119 865 14     SPACE eurjchem-119 865 15 seifert seifert PROPN eurjchem-119 865 16 , , PUNCT eurjchem-119 865 17     SPACE eurjchem-119 865 18 g. g. NOUN eurjchem-119 865 19 ; ; PUNCT eurjchem-119 865 20     SPACE eurjchem-119 865 21 niehaus niehaus NOUN eurjchem-119 865 22 , , PUNCT eurjchem-119 865 23     SPACE eurjchem-119 865 24 t. t. PROPN eurjchem-119 865 25     SPACE eurjchem-119 865 26 j. j. PROPN eurjchem-119 865 27     SPACE eurjchem-119 865 28 mol mol PROPN eurjchem-119 865 29 . . PUNCT eurjchem-119 865 30     SPACE eurjchem-119 865 31 struct struct NOUN eurjchem-119 865 32 . . PUNCT eurjchem-119 865 33     SPACE eurjchem-119 865 34 2002 2002 NUM eurjchem-119 865 35 , , PUNCT eurjchem-119 865 36     SPACE eurjchem-119 865 37 594 594 NUM eurjchem-119 865 38 , , PUNCT eurjchem-119 865 39     SPACE eurjchem-119 865 40 41‐53 41‐53 NOUN eurjchem-119 865 41 . . PUNCT eurjchem-119 865 42     SPACE eurjchem-119 866 1 [ [ X eurjchem-119 866 2 137 137 NUM eurjchem-119 866 3 ] ] PUNCT eurjchem-119 866 4 . . PUNCT eurjchem-119 867 1 hales hales PROPN eurjchem-119 867 2 , , PUNCT eurjchem-119 867 3     SPACE eurjchem-119 867 4 j. j. PROPN eurjchem-119 867 5     SPACE eurjchem-119 867 6 m. m. NOUN eurjchem-119 867 7 ; ; PUNCT eurjchem-119 867 8     SPACE eurjchem-119 867 9 hagan hagan NOUN eurjchem-119 867 10 , , PUNCT eurjchem-119 867 11     SPACE eurjchem-119 867 12 d. d. PROPN eurjchem-119 867 13     SPACE eurjchem-119 867 14 j. j. PROPN eurjchem-119 867 15 ; ; PUNCT eurjchem-119 867 16     SPACE eurjchem-119 867 17 van van PROPN eurjchem-119 867 18     SPACE eurjchem-119 867 19 stryland stryland PROPN eurjchem-119 867 20 , , PUNCT eurjchem-119 867 21     SPACE eurjchem-119 867 22 e. e. PROPN eurjchem-119 867 23     SPACE eurjchem-119 867 24 w. w. PROPN eurjchem-119 867 25 ; ; PUNCT eurjchem-119 867 26     SPACE eurjchem-119 867 27 schafer schafer NOUN eurjchem-119 867 28 , , PUNCT eurjchem-119 867 29     SPACE eurjchem-119 867 30 k. k. PROPN eurjchem-119 867 31     SPACE eurjchem-119 867 32 j. j. PROPN eurjchem-119 867 33 ; ; PUNCT eurjchem-119 867 34     SPACE eurjchem-119 867 35 morales morale NOUN eurjchem-119 867 36 , , PUNCT eurjchem-119 867 37     SPACE eurjchem-119 867 38 a. a. NOUN eurjchem-119 867 39     SPACE eurjchem-119 867 40 r. r. PROPN eurjchem-119 867 41 ; ; PUNCT eurjchem-119 867 42     SPACE eurjchem-119 867 43 belfield belfield PROPN eurjchem-119 867 44 , , PUNCT eurjchem-119 867 45     SPACE eurjchem-119 867 46 k. k. PROPN eurjchem-119 867 47     SPACE eurjchem-119 867 48 d. d. PROPN eurjchem-119 867 49 ; ; PUNCT eurjchem-119 867 50     SPACE eurjchem-119 867 51 pacher pacher NOUN eurjchem-119 867 52 , , PUNCT eurjchem-119 867 53     SPACE eurjchem-119 867 54 p. p. NOUN eurjchem-119 867 55 ; ; PUNCT eurjchem-119 867 56     SPACE eurjchem-119 867 57 kwon kwon VERB eurjchem-119 867 58 , , PUNCT eurjchem-119 867 59     SPACE eurjchem-119 867 60 o. o. PROPN eurjchem-119 867 61 ; ; PUNCT eurjchem-119 867 62     SPACE eurjchem-119 867 63 zojer zojer NOUN eurjchem-119 867 64 , , PUNCT eurjchem-119 867 65     SPACE eurjchem-119 867 66 e. e. PROPN eurjchem-119 867 67 ; ; PUNCT eurjchem-119 867 68     SPACE eurjchem-119 867 69 bredas breda NOUN eurjchem-119 867 70 , , PUNCT eurjchem-119 867 71     SPACE eurjchem-119 867 72 j. j. PROPN eurjchem-119 867 73     SPACE eurjchem-119 867 74 l. l. PROPN eurjchem-119 867 75     SPACE eurjchem-119 867 76 j. j. PROPN eurjchem-119 867 77     SPACE eurjchem-119 867 78 chem chem NOUN eurjchem-119 867 79 . . PUNCT eurjchem-119 867 80     SPACE eurjchem-119 868 1 phys phy NOUN eurjchem-119 868 2 . . PUNCT eurjchem-119 868 3     SPACE eurjchem-119 868 4 2004 2004 NUM eurjchem-119 868 5 , , PUNCT eurjchem-119 868 6     SPACE eurjchem-119 868 7 121 121 NUM eurjchem-119 868 8 , , PUNCT eurjchem-119 868 9     SPACE eurjchem-119 868 10 3152‐3160 3152‐3160 NUM eurjchem-119 868 11 . . PUNCT eurjchem-119 868 12     SPACE eurjchem-119 869 1 [ [ X eurjchem-119 869 2 138 138 NUM eurjchem-119 869 3 ] ] PUNCT eurjchem-119 869 4 . . PUNCT eurjchem-119 870 1 tafur tafur PROPN eurjchem-119 870 2 , , PUNCT eurjchem-119 870 3     SPACE eurjchem-119 870 4 s. s. PROPN eurjchem-119 870 5 ; ; PUNCT eurjchem-119 870 6     SPACE eurjchem-119 870 7 mikhailov mikhailov PROPN eurjchem-119 870 8 , , PUNCT eurjchem-119 870 9     SPACE eurjchem-119 870 10 i. i. NOUN eurjchem-119 870 11 ; ; PUNCT eurjchem-119 870 12     SPACE eurjchem-119 870 13 belfield belfield PROPN eurjchem-119 870 14 , , PUNCT eurjchem-119 870 15     SPACE eurjchem-119 870 16 k. k. PROPN eurjchem-119 870 17 ; ; PUNCT eurjchem-119 870 18     SPACE eurjchem-119 870 19 masunov masunov NOUN eurjchem-119 870 20 , , PUNCT eurjchem-119 870 21     SPACE eurjchem-119 870 22 a. a. NOUN eurjchem-119 870 23     SPACE eurjchem-119 870 24 computational computational ADJ eurjchem-119 870 25     SPACE eurjchem-119 870 26 science science NOUN eurjchem-119 870 27     SPACE eurjchem-119 870 28 – – PUNCT eurjchem-119 870 29     SPACE eurjchem-119 870 30 lncs lncs PROPN eurjchem-119 870 31     SPACE eurjchem-119 870 32 2009 2009 NUM eurjchem-119 870 33 , , PUNCT eurjchem-119 870 34     SPACE eurjchem-119 870 35 5545 5545 NUM eurjchem-119 870 36 , , PUNCT eurjchem-119 870 37     SPACE eurjchem-119 870 38 179‐188 179‐188 NUM eurjchem-119 870 39 . . PUNCT eurjchem-119 870 40     SPACE eurjchem-119 871 1 [ [ X eurjchem-119 871 2 139 139 NUM eurjchem-119 871 3 ] ] PUNCT eurjchem-119 871 4 . . PUNCT eurjchem-119 872 1 belfield belfield PROPN eurjchem-119 872 2 , , PUNCT eurjchem-119 872 3     SPACE eurjchem-119 872 4 k. k. PROPN eurjchem-119 872 5     SPACE eurjchem-119 872 6 d. d. PROPN eurjchem-119 872 7 ; ; PUNCT eurjchem-119 872 8     SPACE eurjchem-119 872 9 bondar bondar NOUN eurjchem-119 872 10 , , PUNCT eurjchem-119 872 11     SPACE eurjchem-119 872 12 m. m. NOUN eurjchem-119 872 13     SPACE eurjchem-119 872 14 v. v. PROPN eurjchem-119 872 15 ; ; PUNCT eurjchem-119 872 16     SPACE eurjchem-119 872 17 hales hale NOUN eurjchem-119 872 18 , , PUNCT eurjchem-119 872 19     SPACE eurjchem-119 872 20 j. j. PROPN eurjchem-119 872 21     SPACE eurjchem-119 872 22 m. m. NOUN eurjchem-119 872 23 ; ; PUNCT eurjchem-119 872 24     SPACE eurjchem-119 872 25 morales morale NOUN eurjchem-119 872 26 , , PUNCT eurjchem-119 872 27     SPACE eurjchem-119 872 28 a. a. NOUN eurjchem-119 872 29     SPACE eurjchem-119 872 30 r. r. PROPN eurjchem-119 872 31 ; ; PUNCT eurjchem-119 872 32     SPACE eurjchem-119 872 33 przhonska przhonska NOUN eurjchem-119 872 34 , , PUNCT eurjchem-119 872 35     SPACE eurjchem-119 872 36 o. o. PROPN eurjchem-119 872 37     SPACE eurjchem-119 872 38 v. v. PROPN eurjchem-119 872 39 ; ; PUNCT eurjchem-119 872 40     SPACE eurjchem-119 872 41 schafer schafer NOUN eurjchem-119 872 42 , , PUNCT eurjchem-119 872 43     SPACE eurjchem-119 872 44 k. k. PROPN eurjchem-119 872 45     SPACE eurjchem-119 872 46 j. j. PROPN eurjchem-119 872 47     SPACE eurjchem-119 872 48 j. j. PROPN eurjchem-119 872 49     SPACE eurjchem-119 872 50 fluoresc fluoresc PROPN eurjchem-119 872 51 . . PUNCT eurjchem-119 872 52     SPACE eurjchem-119 872 53 2005 2005 NUM eurjchem-119 872 54 , , PUNCT eurjchem-119 872 55     SPACE eurjchem-119 872 56 15 15 NUM eurjchem-119 872 57 , , PUNCT eurjchem-119 872 58     SPACE eurjchem-119 872 59 3‐11 3‐11 NUM eurjchem-119 872 60 . . PUNCT eurjchem-119 872 61     SPACE eurjchem-119 873 1 [ [ X eurjchem-119 873 2 140 140 NUM eurjchem-119 873 3 ] ] PUNCT eurjchem-119 873 4 . . PUNCT eurjchem-119 874 1 belfield belfield PROPN eurjchem-119 874 2 , , PUNCT eurjchem-119 874 3     SPACE eurjchem-119 874 4 k. k. PROPN eurjchem-119 874 5     SPACE eurjchem-119 874 6 d. d. PROPN eurjchem-119 874 7 ; ; PUNCT eurjchem-119 874 8     SPACE eurjchem-119 874 9 yao yao NOUN eurjchem-119 874 10 , , PUNCT eurjchem-119 874 11     SPACE eurjchem-119 874 12 s. s. PROPN eurjchem-119 874 13 ; ; PUNCT eurjchem-119 874 14     SPACE eurjchem-119 874 15 morales morale NOUN eurjchem-119 874 16 , , PUNCT eurjchem-119 874 17     SPACE eurjchem-119 874 18 a. a. NOUN eurjchem-119 874 19     SPACE eurjchem-119 874 20 r. r. PROPN eurjchem-119 874 21 ; ; PUNCT eurjchem-119 874 22     SPACE eurjchem-119 874 23 hales hale NOUN eurjchem-119 874 24 , , PUNCT eurjchem-119 874 25     SPACE eurjchem-119 874 26 j. j. PROPN eurjchem-119 874 27     SPACE eurjchem-119 874 28 m. m. NOUN eurjchem-119 874 29 ; ; PUNCT eurjchem-119 874 30     SPACE eurjchem-119 874 31 hagan hagan NOUN eurjchem-119 874 32 , , PUNCT eurjchem-119 874 33     SPACE eurjchem-119 874 34 d. d. PROPN eurjchem-119 874 35     SPACE eurjchem-119 874 36 j. j. PROPN eurjchem-119 874 37 ; ; PUNCT eurjchem-119 874 38     SPACE eurjchem-119 874 39 van van PROPN eurjchem-119 874 40     SPACE eurjchem-119 874 41 stryland stryland NOUN eurjchem-119 874 42 , , PUNCT eurjchem-119 874 43     SPACE eurjchem-119 874 44 e. e. PROPN eurjchem-119 874 45     SPACE eurjchem-119 874 46 w. w. PROPN eurjchem-119 874 47 ; ; PUNCT eurjchem-119 874 48     SPACE eurjchem-119 874 49 chapela chapela PROPN eurjchem-119 874 50 , , PUNCT eurjchem-119 874 51     SPACE eurjchem-119 874 52 v. v. NOUN eurjchem-119 874 53     SPACE eurjchem-119 874 54 m. m. NOUN eurjchem-119 874 55 ; ; PUNCT eurjchem-119 874 56     SPACE eurjchem-119 874 57 percino percino NOUN eurjchem-119 874 58 , , PUNCT eurjchem-119 874 59     SPACE eurjchem-119 874 60 j. j. PROPN eurjchem-119 874 61     SPACE eurjchem-119 874 62 polym polym PROPN eurjchem-119 874 63 . . PUNCT eurjchem-119 874 64     SPACE eurjchem-119 875 1 adv adv PROPN eurjchem-119 875 2 . . PUNCT eurjchem-119 875 3     SPACE eurjchem-119 875 4 technol technol NOUN eurjchem-119 875 5 . . PUNCT eurjchem-119 875 6     SPACE eurjchem-119 875 7 2005 2005 NUM eurjchem-119 875 8 , , PUNCT eurjchem-119 875 9     SPACE eurjchem-119 875 10 16 16 NUM eurjchem-119 875 11 , , PUNCT eurjchem-119 875 12     SPACE eurjchem-119 875 13 150‐155 150‐155 NUM eurjchem-119 875 14 . . PUNCT eurjchem-119 875 15     SPACE eurjchem-119 876 1 [ [ X eurjchem-119 876 2 141 141 NUM eurjchem-119 876 3 ] ] PUNCT eurjchem-119 876 4 . . PUNCT eurjchem-119 876 5 belfield belfield PROPN eurjchem-119 876 6 , , PUNCT eurjchem-119 876 7     SPACE eurjchem-119 876 8 k. k. PROPN eurjchem-119 876 9     SPACE eurjchem-119 876 10 d. d. PROPN eurjchem-119 876 11 ; ; PUNCT eurjchem-119 876 12     SPACE eurjchem-119 876 13 bondar bondar NOUN eurjchem-119 876 14 , , PUNCT eurjchem-119 876 15     SPACE eurjchem-119 876 16 m. m. NOUN eurjchem-119 876 17     SPACE eurjchem-119 876 18 v. v. PROPN eurjchem-119 876 19 ; ; PUNCT eurjchem-119 876 20     SPACE eurjchem-119 876 21 cohanoschi cohanoschi PROPN eurjchem-119 876 22 , , PUNCT eurjchem-119 876 23     SPACE eurjchem-119 876 24 i. i. NOUN eurjchem-119 876 25 ; ; PUNCT eurjchem-119 876 26     SPACE eurjchem-119 876 27 hernandez hernandez PROPN eurjchem-119 876 28 , , PUNCT eurjchem-119 876 29     SPACE eurjchem-119 876 30 f. f. PROPN eurjchem-119 876 31     SPACE eurjchem-119 876 32 e. e. PROPN eurjchem-119 876 33 ; ; PUNCT eurjchem-119 876 34     SPACE eurjchem-119 876 35 kachkovsky kachkovsky NOUN eurjchem-119 876 36 , , PUNCT eurjchem-119 876 37     SPACE eurjchem-119 876 38 o. o. PROPN eurjchem-119 876 39     SPACE eurjchem-119 876 40 d. d. PROPN eurjchem-119 876 41 ; ; PUNCT eurjchem-119 876 42     SPACE eurjchem-119 876 43 przhonska przhonska NOUN eurjchem-119 876 44 , , PUNCT eurjchem-119 876 45     SPACE eurjchem-119 876 46 o. o. PROPN eurjchem-119 876 47     SPACE eurjchem-119 876 48 v. v. PROPN eurjchem-119 876 49 ; ; PUNCT eurjchem-119 876 50     SPACE eurjchem-119 876 51 yao yao NOUN eurjchem-119 876 52 , , PUNCT eurjchem-119 876 53     SPACE eurjchem-119 876 54 s. s. PROPN eurjchem-119 876 55     SPACE eurjchem-119 876 56 appl appl PROPN eurjchem-119 876 57 . . PUNCT eurjchem-119 876 58     SPACE eurjchem-119 876 59 opt opt PROPN eurjchem-119 876 60 . . PUNCT eurjchem-119 876 61     SPACE eurjchem-119 876 62 2005 2005 NUM eurjchem-119 876 63 , , PUNCT eurjchem-119 876 64     SPACE eurjchem-119 876 65 44 44 NUM eurjchem-119 876 66 , , PUNCT eurjchem-119 876 67     SPACE eurjchem-119 876 68 7232‐ 7232‐ NUM eurjchem-119 876 69 7238 7238 NUM eurjchem-119 876 70 . . PUNCT eurjchem-119 876 71     SPACE eurjchem-119 877 1 [ [ X eurjchem-119 877 2 142 142 NUM eurjchem-119 877 3 ] ] PUNCT eurjchem-119 877 4 . . PUNCT eurjchem-119 878 1 schafer‐hales schafer‐hale NOUN eurjchem-119 878 2 , , PUNCT eurjchem-119 878 3     SPACE eurjchem-119 878 4 k. k. PROPN eurjchem-119 878 5     SPACE eurjchem-119 878 6 j. j. PROPN eurjchem-119 878 7 ; ; PUNCT eurjchem-119 878 8     SPACE eurjchem-119 878 9 belfield belfield PROPN eurjchem-119 878 10 , , PUNCT eurjchem-119 878 11     SPACE eurjchem-119 878 12 k. k. PROPN eurjchem-119 878 13     SPACE eurjchem-119 878 14 d. d. PROPN eurjchem-119 878 15 ; ; PUNCT eurjchem-119 878 16     SPACE eurjchem-119 878 17 yao yao NOUN eurjchem-119 878 18 , , PUNCT eurjchem-119 878 19     SPACE eurjchem-119 878 20 s. s. PROPN eurjchem-119 878 21 ; ; PUNCT eurjchem-119 878 22     SPACE eurjchem-119 878 23 frederiksen frederiksen ADJ eurjchem-119 878 24 , , PUNCT eurjchem-119 878 25     SPACE eurjchem-119 878 26 p. p. NOUN eurjchem-119 878 27     SPACE eurjchem-119 878 28 k. k. PROPN eurjchem-119 878 29 ; ; PUNCT eurjchem-119 878 30     SPACE eurjchem-119 878 31 hales hale NOUN eurjchem-119 878 32 , , PUNCT eurjchem-119 878 33     SPACE eurjchem-119 878 34 j. j. PROPN eurjchem-119 878 35     SPACE eurjchem-119 878 36 m. m. NOUN eurjchem-119 878 37 ; ; PUNCT eurjchem-119 878 38     SPACE eurjchem-119 878 39 kolattukudy kolattukudy NOUN eurjchem-119 878 40 , , PUNCT eurjchem-119 878 41     SPACE eurjchem-119 879 1 p. p. NOUN eurjchem-119 879 2     SPACE eurjchem-119 879 3 e. e. PROPN eurjchem-119 879 4     SPACE eurjchem-119 879 5 j. j. PROPN eurjchem-119 879 6     SPACE eurjchem-119 879 7 biomed biome VERB eurjchem-119 879 8 . . PUNCT eurjchem-119 879 9     SPACE eurjchem-119 880 1 opt opt VERB eurjchem-119 880 2 . . PUNCT eurjchem-119 880 3     SPACE eurjchem-119 880 4 2005 2005 NUM eurjchem-119 880 5 , , PUNCT eurjchem-119 880 6     SPACE eurjchem-119 880 7 10 10 NUM eurjchem-119 880 8 . . PUNCT eurjchem-119 880 9     SPACE eurjchem-119 881 1 [ [ X eurjchem-119 881 2 143 143 NUM eurjchem-119 881 3 ] ] PUNCT eurjchem-119 881 4 . . PUNCT eurjchem-119 881 5 belfield belfield PROPN eurjchem-119 881 6 , , PUNCT eurjchem-119 881 7     SPACE eurjchem-119 881 8 k. k. PROPN eurjchem-119 881 9     SPACE eurjchem-119 881 10 d. d. PROPN eurjchem-119 881 11 ; ; PUNCT eurjchem-119 881 12     SPACE eurjchem-119 881 13 schafer schafer NOUN eurjchem-119 881 14 , , PUNCT eurjchem-119 881 15     SPACE eurjchem-119 881 16 k. k. PROPN eurjchem-119 881 17     SPACE eurjchem-119 881 18 j. j. PROPN eurjchem-119 881 19     SPACE eurjchem-119 881 20 chem chem NOUN eurjchem-119 881 21 . . PUNCT eurjchem-119 881 22     SPACE eurjchem-119 881 23 mater mater NOUN eurjchem-119 881 24 . . PUNCT eurjchem-119 881 25     SPACE eurjchem-119 881 26 2002 2002 NUM eurjchem-119 881 27 , , PUNCT eurjchem-119 881 28     SPACE eurjchem-119 881 29 14 14 NUM eurjchem-119 881 30 , , PUNCT eurjchem-119 881 31     SPACE eurjchem-119 881 32 3656‐3662 3656‐3662 NUM eurjchem-119 881 33 . . PUNCT eurjchem-119 881 34     SPACE eurjchem-119 882 1 [ [ X eurjchem-119 882 2 144 144 NUM eurjchem-119 882 3 ] ] PUNCT eurjchem-119 882 4 . . PUNCT eurjchem-119 882 5 day day NOUN eurjchem-119 882 6 , , PUNCT eurjchem-119 882 7     SPACE eurjchem-119 882 8 p. p. NOUN eurjchem-119 882 9     SPACE eurjchem-119 882 10 n. n. NOUN eurjchem-119 882 11 ; ; PUNCT eurjchem-119 882 12     SPACE eurjchem-119 882 13 nguyen nguyen NOUN eurjchem-119 882 14 , , PUNCT eurjchem-119 882 15     SPACE eurjchem-119 882 16 k. k. PROPN eurjchem-119 882 17     SPACE eurjchem-119 882 18 a. a. PROPN eurjchem-119 882 19 ; ; PUNCT eurjchem-119 882 20     SPACE eurjchem-119 882 21 pachter pachter NOUN eurjchem-119 882 22 , , PUNCT eurjchem-119 882 23     SPACE eurjchem-119 882 24 r. r. PROPN eurjchem-119 882 25     SPACE eurjchem-119 882 26 j. j. PROPN eurjchem-119 882 27     SPACE eurjchem-119 882 28 phys phy NOUN eurjchem-119 882 29 . . PUNCT eurjchem-119 882 30     SPACE eurjchem-119 883 1 chem chem NOUN eurjchem-119 883 2 . . PUNCT eurjchem-119 883 3     SPACE eurjchem-119 884 1 b b X eurjchem-119 884 2     SPACE eurjchem-119 884 3 2005 2005 NUM eurjchem-119 884 4 , , PUNCT eurjchem-119 884 5     SPACE eurjchem-119 884 6 109 109 NUM eurjchem-119 884 7 , , PUNCT eurjchem-119 884 8     SPACE eurjchem-119 884 9 1803‐ 1803‐ NUM eurjchem-119 884 10 1814 1814 NUM eurjchem-119 884 11 . . PUNCT eurjchem-119 884 12     SPACE eurjchem-119 885 1 [ [ X eurjchem-119 885 2 145 145 NUM eurjchem-119 885 3 ] ] PUNCT eurjchem-119 885 4 . . PUNCT eurjchem-119 886 1 day day NOUN eurjchem-119 886 2 , , PUNCT eurjchem-119 886 3     SPACE eurjchem-119 886 4 p. p. NOUN eurjchem-119 886 5     SPACE eurjchem-119 886 6 n. n. NOUN eurjchem-119 886 7 ; ; PUNCT eurjchem-119 886 8     SPACE eurjchem-119 886 9 nguyen nguyen NOUN eurjchem-119 886 10 , , PUNCT eurjchem-119 886 11     SPACE eurjchem-119 886 12 k. k. PROPN eurjchem-119 886 13     SPACE eurjchem-119 886 14 a. a. NOUN eurjchem-119 886 15 ; ; PUNCT eurjchem-119 886 16     SPACE eurjchem-119 886 17 pachter pachter NOUN eurjchem-119 886 18 , , PUNCT eurjchem-119 886 19     SPACE eurjchem-119 886 20 r. r. PROPN eurjchem-119 886 21     SPACE eurjchem-119 886 22 j. j. PROPN eurjchem-119 886 23     SPACE eurjchem-119 886 24 chem chem NOUN eurjchem-119 886 25 . . PUNCT eurjchem-119 886 26     SPACE eurjchem-119 887 1 phys phy NOUN eurjchem-119 887 2 . . PUNCT eurjchem-119 887 3     SPACE eurjchem-119 887 4 2006 2006 NUM eurjchem-119 887 5 , , PUNCT eurjchem-119 887 6     SPACE eurjchem-119 887 7 125 125 NUM eurjchem-119 887 8 , , PUNCT eurjchem-119 887 9     SPACE eurjchem-119 887 10 094103(13 094103(13 NOUN eurjchem-119 887 11 ) ) PUNCT eurjchem-119 887 12 . . PUNCT eurjchem-119 887 13     SPACE eurjchem-119 888 1 [ [ X eurjchem-119 888 2 146 146 NUM eurjchem-119 888 3 ] ] PUNCT eurjchem-119 888 4 . . PUNCT eurjchem-119 889 1 ohta ohta PROPN eurjchem-119 889 2 , , PUNCT eurjchem-119 889 3     SPACE eurjchem-119 889 4 k. k. PROPN eurjchem-119 889 5 ; ; PUNCT eurjchem-119 889 6     SPACE eurjchem-119 889 7 kamada kamada NOUN eurjchem-119 889 8 , , PUNCT eurjchem-119 889 9     SPACE eurjchem-119 889 10 k. k. PROPN eurjchem-119 889 11     SPACE eurjchem-119 889 12 j. j. PROPN eurjchem-119 889 13     SPACE eurjchem-119 889 14 chem chem NOUN eurjchem-119 889 15 . . PUNCT eurjchem-119 889 16     SPACE eurjchem-119 890 1 phys phy NOUN eurjchem-119 890 2 . . PUNCT eurjchem-119 890 3     SPACE eurjchem-119 891 1 2006 2006 NUM eurjchem-119 891 2 , , PUNCT eurjchem-119 891 3     SPACE eurjchem-119 891 4 124 124 NUM eurjchem-119 891 5 , , PUNCT eurjchem-119 891 6     SPACE eurjchem-119 891 7 124303‐11 124303‐11 NUM eurjchem-119 891 8 . . PUNCT eurjchem-119 891 9     SPACE eurjchem-119 892 1 [ [ X eurjchem-119 892 2 147 147 NUM eurjchem-119 892 3 ] ] PUNCT eurjchem-119 892 4 . . PUNCT eurjchem-119 893 1 cronstrand cronstrand PROPN eurjchem-119 893 2 , , PUNCT eurjchem-119 893 3     SPACE eurjchem-119 893 4 p. p. NOUN eurjchem-119 893 5 ; ; PUNCT eurjchem-119 893 6     SPACE eurjchem-119 893 7 jansik jansik PROPN eurjchem-119 893 8 , , PUNCT eurjchem-119 893 9     SPACE eurjchem-119 893 10 b. b. PROPN eurjchem-119 893 11 ; ; PUNCT eurjchem-119 893 12     SPACE eurjchem-119 893 13 jonsson jonsson PROPN eurjchem-119 893 14 , , PUNCT eurjchem-119 893 15     SPACE eurjchem-119 893 16 d. d. PROPN eurjchem-119 893 17 ; ; PUNCT eurjchem-119 893 18     SPACE eurjchem-119 893 19 luo luo PROPN eurjchem-119 893 20 , , PUNCT eurjchem-119 893 21     SPACE eurjchem-119 893 22 y. y. NOUN eurjchem-119 893 23 ; ; PUNCT eurjchem-119 893 24     SPACE eurjchem-119 893 25 agren agren NOUN eurjchem-119 893 26 , , PUNCT eurjchem-119 893 27     SPACE eurjchem-119 893 28 h. h. PROPN eurjchem-119 893 29     SPACE eurjchem-119 893 30 j. j. PROPN eurjchem-119 893 31     SPACE eurjchem-119 893 32 chem chem NOUN eurjchem-119 893 33 . . PUNCT eurjchem-119 893 34     SPACE eurjchem-119 893 35 phys phy NOUN eurjchem-119 893 36 . . PUNCT eurjchem-119 893 37     SPACE eurjchem-119 893 38 2004 2004 NUM eurjchem-119 893 39 , , PUNCT eurjchem-119 893 40     SPACE eurjchem-119 893 41 121 121 NUM eurjchem-119 893 42 , , PUNCT eurjchem-119 893 43     SPACE eurjchem-119 893 44 9239‐9246 9239‐9246 NUM eurjchem-119 893 45 . . PUNCT eurjchem-119 893 46     SPACE eurjchem-119 894 1 [ [ X eurjchem-119 894 2 148 148 NUM eurjchem-119 894 3 ] ] PUNCT eurjchem-119 894 4 . . PUNCT eurjchem-119 895 1 masunov masunov PROPN eurjchem-119 895 2 , , PUNCT eurjchem-119 895 3     SPACE eurjchem-119 895 4 a. a. NOUN eurjchem-119 895 5     SPACE eurjchem-119 895 6 m. m. NOUN eurjchem-119 895 7 ; ; PUNCT eurjchem-119 895 8     SPACE eurjchem-119 895 9 tretiak tretiak NOUN eurjchem-119 895 10 , , PUNCT eurjchem-119 895 11     SPACE eurjchem-119 895 12 s. s. PROPN eurjchem-119 895 13     SPACE eurjchem-119 895 14 j. j. PROPN eurjchem-119 895 15     SPACE eurjchem-119 895 16 phys phy NOUN eurjchem-119 895 17 . . PUNCT eurjchem-119 895 18     SPACE eurjchem-119 895 19 chem chem NOUN eurjchem-119 895 20 . . PUNCT eurjchem-119 895 21     SPACE eurjchem-119 896 1 b b X eurjchem-119 896 2     SPACE eurjchem-119 896 3 2004 2004 NUM eurjchem-119 896 4 , , PUNCT eurjchem-119 896 5     SPACE eurjchem-119 896 6 108 108 NUM eurjchem-119 896 7 , , PUNCT eurjchem-119 896 8     SPACE eurjchem-119 896 9 899‐907 899‐907 PROPN eurjchem-119 896 10 . . PUNCT eurjchem-119 896 11     SPACE eurjchem-119 897 1 [ [ X eurjchem-119 897 2 149 149 NUM eurjchem-119 897 3 ] ] PUNCT eurjchem-119 897 4 . . PUNCT eurjchem-119 898 1 martin martin PROPN eurjchem-119 898 2 , , PUNCT eurjchem-119 898 3     SPACE eurjchem-119 898 4 r. r. PROPN eurjchem-119 898 5     SPACE eurjchem-119 898 6 l. l. PROPN eurjchem-119 898 7     SPACE eurjchem-119 898 8 j. j. PROPN eurjchem-119 898 9     SPACE eurjchem-119 898 10 chem chem NOUN eurjchem-119 898 11 . . PUNCT eurjchem-119 898 12     SPACE eurjchem-119 898 13 phys phy NOUN eurjchem-119 898 14 . . PUNCT eurjchem-119 898 15     SPACE eurjchem-119 898 16 2003 2003 NUM eurjchem-119 898 17 , , PUNCT eurjchem-119 898 18     SPACE eurjchem-119 898 19 118 118 NUM eurjchem-119 898 20 , , PUNCT eurjchem-119 898 21     SPACE eurjchem-119 898 22 4775‐4777 4775‐4777 NUM eurjchem-119 898 23 . . PUNCT eurjchem-119 898 24     SPACE eurjchem-119 899 1 [ [ X eurjchem-119 899 2 150 150 NUM eurjchem-119 899 3 ] ] PUNCT eurjchem-119 899 4 . . PUNCT eurjchem-119 900 1 kokalj kokalj PROPN eurjchem-119 900 2 , , PUNCT eurjchem-119 900 3     SPACE eurjchem-119 900 4 a. a. NOUN eurjchem-119 900 5     SPACE eurjchem-119 900 6 comput comput NOUN eurjchem-119 900 7 . . PUNCT eurjchem-119 900 8     SPACE eurjchem-119 900 9 mater mater NOUN eurjchem-119 900 10 . . PUNCT eurjchem-119 900 11     SPACE eurjchem-119 901 1 sci sci PROPN eurjchem-119 901 2 . . PUNCT eurjchem-119 901 3     SPACE eurjchem-119 901 4 2003 2003 NUM eurjchem-119 901 5 , , PUNCT eurjchem-119 901 6     SPACE eurjchem-119 901 7 28 28 NUM eurjchem-119 901 8 , , PUNCT eurjchem-119 901 9     SPACE eurjchem-119 901 10 155‐168 155‐168 NOUN eurjchem-119 901 11 . . PUNCT eurjchem-119 901 12     SPACE eurjchem-119 902 1 code code NOUN eurjchem-119 902 2     SPACE eurjchem-119 902 3 available available ADJ eurjchem-119 902 4     SPACE eurjchem-119 902 5 from from ADP eurjchem-119 902 6     SPACE eurjchem-119 902 7 http://www.xcrysden.org/ http://www.xcrysden.org/ NOUN eurjchem-119 902 8       SPACE eurjchem-119 903 1 [ [ X eurjchem-119 903 2 151 151 NUM eurjchem-119 903 3 ] ] PUNCT eurjchem-119 903 4 . . PUNCT eurjchem-119 904 1 belfield belfield PROPN eurjchem-119 904 2 , , PUNCT eurjchem-119 904 3     SPACE eurjchem-119 904 4 k. k. PROPN eurjchem-119 904 5     SPACE eurjchem-119 904 6 d. d. PROPN eurjchem-119 904 7 ; ; PUNCT eurjchem-119 904 8     SPACE eurjchem-119 904 9 bondar bondar NOUN eurjchem-119 904 10 , , PUNCT eurjchem-119 904 11     SPACE eurjchem-119 904 12 m. m. NOUN eurjchem-119 904 13     SPACE eurjchem-119 904 14 v. v. PROPN eurjchem-119 904 15 ; ; PUNCT eurjchem-119 904 16     SPACE eurjchem-119 904 17 hernandezt hernandezt NOUN eurjchem-119 904 18 , , PUNCT eurjchem-119 904 19     SPACE eurjchem-119 904 20 f. f. PROPN eurjchem-119 904 21     SPACE eurjchem-119 904 22 e. e. PROPN eurjchem-119 904 23 ; ; PUNCT eurjchem-119 904 24     SPACE eurjchem-119 904 25 przhonska przhonska NOUN eurjchem-119 904 26 , , PUNCT eurjchem-119 904 27     SPACE eurjchem-119 904 28 o. o. PROPN eurjchem-119 904 29     SPACE eurjchem-119 904 30 v. v. PROPN eurjchem-119 904 31 ; ; PUNCT eurjchem-119 904 32     SPACE eurjchem-119 904 33 yao yao NOUN eurjchem-119 904 34 , , PUNCT eurjchem-119 904 35     SPACE eurjchem-119 904 36 s. s. PROPN eurjchem-119 904 37     SPACE eurjchem-119 904 38 j. j. PROPN eurjchem-119 904 39     SPACE eurjchem-119 904 40 phys phy NOUN eurjchem-119 904 41 . . PUNCT eurjchem-119 904 42     SPACE eurjchem-119 904 43 chem chem NOUN eurjchem-119 904 44 . . PUNCT eurjchem-119 904 45     SPACE eurjchem-119 905 1 b b NOUN eurjchem-119 905 2     SPACE eurjchem-119 905 3 2007 2007 NUM eurjchem-119 905 4 , , PUNCT eurjchem-119 905 5     SPACE eurjchem-119 905 6 111 111 NUM eurjchem-119 905 7 , , PUNCT eurjchem-119 905 8     SPACE eurjchem-119 905 9 12723‐12729 12723‐12729 NUM eurjchem-119 905 10 . . PUNCT eurjchem-119 905 11     SPACE eurjchem-119 906 1 [ [ X eurjchem-119 906 2 152 152 NUM eurjchem-119 906 3 ] ] PUNCT eurjchem-119 906 4 . . PUNCT eurjchem-119 906 5 corredor corredor PROPN eurjchem-119 906 6 , , PUNCT eurjchem-119 906 7     SPACE eurjchem-119 906 8 c. c. PROPN eurjchem-119 906 9     SPACE eurjchem-119 906 10 c. c. PROPN eurjchem-119 906 11     SPACE eurjchem-119 906 12 ph ph PROPN eurjchem-119 906 13 . . PUNCT eurjchem-119 906 14     SPACE eurjchem-119 906 15 d. d. PROPN eurjchem-119 906 16     SPACE eurjchem-119 906 17 dissertation dissertation NOUN eurjchem-119 906 18 , , PUNCT eurjchem-119 906 19     SPACE eurjchem-119 906 20 university university NOUN eurjchem-119 906 21     SPACE eurjchem-119 906 22 of of ADP eurjchem-119 906 23     SPACE eurjchem-119 906 24 central central PROPN eurjchem-119 906 25     SPACE eurjchem-119 906 26 florida florida PROPN eurjchem-119 906 27 , , PUNCT eurjchem-119 906 28     SPACE eurjchem-119 906 29 2007 2007 NUM eurjchem-119 906 30 . . PUNCT eurjchem-119 906 31     SPACE eurjchem-119 907 1 [ [ X eurjchem-119 907 2 153 153 NUM eurjchem-119 907 3 ] ] PUNCT eurjchem-119 907 4 . . PUNCT eurjchem-119 907 5 gunnarsson gunnarsson PROPN eurjchem-119 907 6 , , PUNCT eurjchem-119 907 7     SPACE eurjchem-119 907 8 o. o. PROPN eurjchem-119 907 9 ; ; PUNCT eurjchem-119 907 10     SPACE eurjchem-119 907 11 lundqvist lundqvist NOUN eurjchem-119 907 12 , , PUNCT eurjchem-119 907 13     SPACE eurjchem-119 907 14 b. b. PROPN eurjchem-119 907 15     SPACE eurjchem-119 907 16 i. i. PROPN eurjchem-119 907 17     SPACE eurjchem-119 907 18 phys phy NOUN eurjchem-119 907 19 . . PUNCT eurjchem-119 907 20     SPACE eurjchem-119 907 21 rev rev VERB eurjchem-119 907 22 . . PUNCT eurjchem-119 907 23     SPACE eurjchem-119 908 1 b b X eurjchem-119 908 2 : : PUNCT eurjchem-119 908 3     SPACE eurjchem-119 908 4 condens conden NOUN eurjchem-119 908 5 . . PUNCT eurjchem-119 908 6     SPACE eurjchem-119 908 7 matter matter NOUN eurjchem-119 908 8     SPACE eurjchem-119 908 9 1976 1976 NUM eurjchem-119 908 10 , , PUNCT eurjchem-119 908 11     SPACE eurjchem-119 908 12 13 13 NUM eurjchem-119 908 13 , , PUNCT eurjchem-119 908 14     SPACE eurjchem-119 908 15 4274‐4298 4274‐4298 NUM eurjchem-119 908 16 . . PUNCT eurjchem-119 908 17     SPACE eurjchem-119 909 1 [ [ X eurjchem-119 909 2 154 154 NUM eurjchem-119 909 3 ] ] PUNCT eurjchem-119 909 4 . . PUNCT eurjchem-119 910 1 savin savin NOUN eurjchem-119 910 2 , , PUNCT eurjchem-119 910 3     SPACE eurjchem-119 910 4 a. a. NOUN eurjchem-119 910 5 ; ; PUNCT eurjchem-119 910 6     SPACE eurjchem-119 910 7 colonna colonna NOUN eurjchem-119 910 8 , , PUNCT eurjchem-119 910 9     SPACE eurjchem-119 910 10 f. f. PROPN eurjchem-119 910 11 ; ; PUNCT eurjchem-119 910 12     SPACE eurjchem-119 910 13 pollet pollet NOUN eurjchem-119 910 14 , , PUNCT eurjchem-119 910 15     SPACE eurjchem-119 910 16 r. r. PROPN eurjchem-119 910 17     SPACE eurjchem-119 910 18 int int NOUN eurjchem-119 910 19 . . PUNCT eurjchem-119 910 20     SPACE eurjchem-119 910 21 j. j. PROPN eurjchem-119 910 22     SPACE eurjchem-119 910 23 quantum quantum NOUN eurjchem-119 910 24     SPACE eurjchem-119 910 25 chem chem NOUN eurjchem-119 910 26     SPACE eurjchem-119 910 27 2003 2003 NUM eurjchem-119 910 28 , , PUNCT eurjchem-119 910 29     SPACE eurjchem-119 910 30 93 93 NUM eurjchem-119 910 31 , , PUNCT eurjchem-119 910 32     SPACE eurjchem-119 910 33 166‐ 166‐ NUM eurjchem-119 910 34 190 190 NUM eurjchem-119 910 35 . . PUNCT eurjchem-119 910 36     SPACE eurjchem-119 911 1 [ [ X eurjchem-119 911 2 155 155 NUM eurjchem-119 911 3 ] ] SYM eurjchem-119 911 4 . . PUNCT eurjchem-119 911 5 della della PROPN eurjchem-119 911 6     SPACE eurjchem-119 911 7 sala sala PROPN eurjchem-119 911 8 , , PUNCT eurjchem-119 911 9     SPACE eurjchem-119 911 10 f. f. PROPN eurjchem-119 911 11 ; ; PUNCT eurjchem-119 911 12     SPACE eurjchem-119 911 13 gorling gorle VERB eurjchem-119 911 14 , , PUNCT eurjchem-119 911 15     SPACE eurjchem-119 911 16 a. a. NOUN eurjchem-119 911 17     SPACE eurjchem-119 911 18 j. j. PROPN eurjchem-119 911 19     SPACE eurjchem-119 911 20 chem chem NOUN eurjchem-119 911 21 . . PUNCT eurjchem-119 911 22     SPACE eurjchem-119 912 1 phys phy NOUN eurjchem-119 912 2 . . PUNCT eurjchem-119 912 3     SPACE eurjchem-119 912 4 2003 2003 NUM eurjchem-119 912 5 , , PUNCT eurjchem-119 912 6     SPACE eurjchem-119 912 7 118 118 NUM eurjchem-119 912 8 , , PUNCT eurjchem-119 912 9     SPACE eurjchem-119 912 10 10439‐10454 10439‐10454 NUM eurjchem-119 912 11 . . PUNCT eurjchem-119 912 12     SPACE eurjchem-119 913 1 [ [ X eurjchem-119 913 2 156 156 NUM eurjchem-119 913 3 ] ] PUNCT eurjchem-119 913 4 . . PUNCT eurjchem-119 914 1 moreira moreira PROPN eurjchem-119 914 2 , , PUNCT eurjchem-119 914 3     SPACE eurjchem-119 914 4 i. i. PROPN eurjchem-119 914 5     SPACE eurjchem-119 914 6 d. d. PROPN eurjchem-119 914 7     SPACE eurjchem-119 914 8 r. r. PROPN eurjchem-119 914 9 ; ; PUNCT eurjchem-119 914 10     SPACE eurjchem-119 914 11 costa costa PROPN eurjchem-119 914 12 , , PUNCT eurjchem-119 914 13     SPACE eurjchem-119 914 14 r. r. PROPN eurjchem-119 914 15 ; ; PUNCT eurjchem-119 914 16     SPACE eurjchem-119 914 17 filatov filatov NOUN eurjchem-119 914 18 , , PUNCT eurjchem-119 914 19     SPACE eurjchem-119 914 20 m. m. NOUN eurjchem-119 914 21 ; ; PUNCT eurjchem-119 914 22     SPACE eurjchem-119 914 23 illas illa NOUN eurjchem-119 914 24 , , PUNCT eurjchem-119 914 25     SPACE eurjchem-119 914 26 f. f. PROPN eurjchem-119 914 27     SPACE eurjchem-119 914 28 j. j. PROPN eurjchem-119 914 29     SPACE eurjchem-119 914 30 chem chem NOUN eurjchem-119 914 31 . . PUNCT eurjchem-119 914 32     SPACE eurjchem-119 915 1 theory theory NOUN eurjchem-119 915 2     SPACE eurjchem-119 915 3 comput comput NOUN eurjchem-119 915 4 . . PUNCT eurjchem-119 915 5     SPACE eurjchem-119 916 1 2007 2007 NUM eurjchem-119 916 2 , , PUNCT eurjchem-119 916 3     SPACE eurjchem-119 916 4 3 3 NUM eurjchem-119 916 5 , , PUNCT eurjchem-119 916 6     SPACE eurjchem-119 916 7 764‐774 764‐774 NOUN eurjchem-119 916 8 . . PUNCT eurjchem-119 916 9     SPACE eurjchem-119 917 1 [ [ X eurjchem-119 917 2 157 157 NUM eurjchem-119 917 3 ] ] PUNCT eurjchem-119 917 4 . . PUNCT eurjchem-119 917 5 cai cai PROPN eurjchem-119 917 6 , , PUNCT eurjchem-119 917 7     SPACE eurjchem-119 917 8 z. z. PROPN eurjchem-119 917 9     SPACE eurjchem-119 917 10 l. l. PROPN eurjchem-119 917 11 ; ; PUNCT eurjchem-119 917 12     SPACE eurjchem-119 917 13 reimers reimer NOUN eurjchem-119 917 14 , , PUNCT eurjchem-119 917 15     SPACE eurjchem-119 917 16 j. j. PROPN eurjchem-119 917 17     SPACE eurjchem-119 917 18 r. r. PROPN eurjchem-119 917 19     SPACE eurjchem-119 917 20 j. j. PROPN eurjchem-119 917 21     SPACE eurjchem-119 917 22 chem chem NOUN eurjchem-119 917 23 . . PUNCT eurjchem-119 917 24     SPACE eurjchem-119 917 25 phys phy NOUN eurjchem-119 917 26 . . PUNCT eurjchem-119 917 27     SPACE eurjchem-119 917 28 2000 2000 NUM eurjchem-119 917 29 , , PUNCT eurjchem-119 917 30     SPACE eurjchem-119 917 31 112 112 NUM eurjchem-119 917 32 , , PUNCT eurjchem-119 917 33     SPACE eurjchem-119 917 34 527‐530 527‐530 NUM eurjchem-119 917 35 . . PUNCT eurjchem-119 917 36     SPACE eurjchem-119 918 1 [ [ X eurjchem-119 918 2 158 158 NUM eurjchem-119 918 3 ] ] PUNCT eurjchem-119 918 4 . . PUNCT eurjchem-119 918 5 casida casida PROPN eurjchem-119 918 6 , , PUNCT eurjchem-119 918 7     SPACE eurjchem-119 918 8 m. m. NOUN eurjchem-119 918 9     SPACE eurjchem-119 918 10 e. e. PROPN eurjchem-119 918 11 ; ; PUNCT eurjchem-119 918 12     SPACE eurjchem-119 918 13 ipatov ipatov NOUN eurjchem-119 918 14 , , PUNCT eurjchem-119 918 15     SPACE eurjchem-119 918 16 a. a. NOUN eurjchem-119 918 17     SPACE eurjchem-119 918 18 abstr abstr PROPN eurjchem-119 918 19     SPACE eurjchem-119 918 20 pap pap NOUN eurjchem-119 918 21     SPACE eurjchem-119 918 22 am be AUX eurjchem-119 918 23     SPACE eurjchem-119 918 24 chem chem NOUN eurjchem-119 918 25     SPACE eurjchem-119 918 26 s s PROPN eurjchem-119 918 27     SPACE eurjchem-119 918 28 2006 2006 NUM eurjchem-119 918 29 , , PUNCT eurjchem-119 918 30     SPACE eurjchem-119 918 31 231 231 NUM eurjchem-119 918 32 , , PUNCT eurjchem-119 918 33     SPACE eurjchem-119 918 34 1 1 NUM eurjchem-119 918 35 . . PUNCT eurjchem-119 918 36     SPACE eurjchem-119 919 1 [ [ X eurjchem-119 919 2 159 159 NUM eurjchem-119 919 3 ] ] PUNCT eurjchem-119 919 4 . . PUNCT eurjchem-119 920 1 cave cave PROPN eurjchem-119 920 2 , , PUNCT eurjchem-119 920 3     SPACE eurjchem-119 920 4 r. r. PROPN eurjchem-119 920 5     SPACE eurjchem-119 920 6 j. j. PROPN eurjchem-119 920 7 ; ; PUNCT eurjchem-119 920 8     SPACE eurjchem-119 920 9 zhang zhang PROPN eurjchem-119 920 10 , , PUNCT eurjchem-119 920 11     SPACE eurjchem-119 920 12 f. f. PROPN eurjchem-119 920 13 ; ; PUNCT eurjchem-119 920 14     SPACE eurjchem-119 920 15 maitra maitra NOUN eurjchem-119 920 16 , , PUNCT eurjchem-119 920 17     SPACE eurjchem-119 920 18 n. n. NOUN eurjchem-119 920 19     SPACE eurjchem-119 920 20 t. t. PROPN eurjchem-119 920 21 ; ; PUNCT eurjchem-119 920 22     SPACE eurjchem-119 920 23 burke burke PROPN eurjchem-119 920 24 , , PUNCT eurjchem-119 920 25     SPACE eurjchem-119 920 26 k. k. PROPN eurjchem-119 920 27     SPACE eurjchem-119 920 28 chem chem NOUN eurjchem-119 920 29 . . PUNCT eurjchem-119 920 30     SPACE eurjchem-119 921 1 phys phy NOUN eurjchem-119 921 2 . . PUNCT eurjchem-119 921 3     SPACE eurjchem-119 921 4 lett lett PROPN eurjchem-119 921 5 . . PUNCT eurjchem-119 921 6     SPACE eurjchem-119 921 7 2004 2004 NUM eurjchem-119 921 8 , , PUNCT eurjchem-119 921 9     SPACE eurjchem-119 921 10 389 389 NUM eurjchem-119 921 11 , , PUNCT eurjchem-119 921 12     SPACE eurjchem-119 921 13 39‐42 39‐42 NUM eurjchem-119 921 14 . . PUNCT eurjchem-119 921 15     SPACE eurjchem-119 922 1 [ [ X eurjchem-119 922 2 160 160 NUM eurjchem-119 922 3 ] ] PUNCT eurjchem-119 922 4 . . PUNCT eurjchem-119 923 1 mikhailov mikhailov PROPN eurjchem-119 923 2 , , PUNCT eurjchem-119 923 3     SPACE eurjchem-119 923 4 i. i. NOUN eurjchem-119 923 5     SPACE eurjchem-119 923 6 a. a. NOUN eurjchem-119 923 7 ; ; PUNCT eurjchem-119 923 8     SPACE eurjchem-119 923 9 masunov masunov NOUN eurjchem-119 923 10 , , PUNCT eurjchem-119 923 11     SPACE eurjchem-119 923 12 a. a. NOUN eurjchem-119 923 13     SPACE eurjchem-119 923 14 e. e. PROPN eurjchem-119 923 15     SPACE eurjchem-119 923 16 computational computational ADJ eurjchem-119 923 17     SPACE eurjchem-119 923 18 science science NOUN eurjchem-119 923 19     SPACE eurjchem-119 923 20 ­ ­ NOUN eurjchem-119 923 21     SPACE eurjchem-119 923 22 lncs lncs PROPN eurjchem-119 923 23     SPACE eurjchem-119 923 24 2009 2009 NUM eurjchem-119 923 25 , , PUNCT eurjchem-119 923 26     SPACE eurjchem-119 923 27 5545 5545 NUM eurjchem-119 923 28 , , PUNCT eurjchem-119 923 29     SPACE eurjchem-119 923 30 169‐178 169‐178 NUM eurjchem-119 923 31 . . PUNCT eurjchem-119 923 32     SPACE eurjchem-119 924 1 [ [ X eurjchem-119 924 2 161 161 NUM eurjchem-119 924 3 ] ] PUNCT eurjchem-119 924 4 . . PUNCT eurjchem-119 925 1 slater slater PROPN eurjchem-119 925 2 , , PUNCT eurjchem-119 925 3     SPACE eurjchem-119 925 4 j. j. PROPN eurjchem-119 925 5     SPACE eurjchem-119 925 6 c. c. PROPN eurjchem-119 925 7     SPACE eurjchem-119 925 8 adv adv PROPN eurjchem-119 925 9 . . PUNCT eurjchem-119 925 10     SPACE eurjchem-119 925 11 quantum quantum NOUN eurjchem-119 925 12     SPACE eurjchem-119 925 13 chem chem NOUN eurjchem-119 925 14 . . PUNCT eurjchem-119 925 15     SPACE eurjchem-119 925 16 1972 1972 NUM eurjchem-119 925 17 ; ; PUNCT eurjchem-119 925 18     SPACE eurjchem-119 925 19 vol vol NOUN eurjchem-119 925 20 . . PUNCT eurjchem-119 925 21     SPACE eurjchem-119 925 22 6 6 NUM eurjchem-119 925 23 , , PUNCT eurjchem-119 925 24     SPACE eurjchem-119 926 1 p p NOUN eurjchem-119 926 2     SPACE eurjchem-119 926 3 1‐92 1‐92 NUM eurjchem-119 926 4 . . PUNCT eurjchem-119 926 5     SPACE eurjchem-119 927 1 [ [ X eurjchem-119 927 2 162 162 NUM eurjchem-119 927 3 ] ] PUNCT eurjchem-119 927 4 . . PUNCT eurjchem-119 928 1 noodleman noodleman PROPN eurjchem-119 928 2 , , PUNCT eurjchem-119 928 3     SPACE eurjchem-119 928 4 l. l. PROPN eurjchem-119 928 5 ; ; PUNCT eurjchem-119 928 6     SPACE eurjchem-119 928 7 baerends baerend NOUN eurjchem-119 928 8 , , PUNCT eurjchem-119 928 9     SPACE eurjchem-119 928 10 e. e. PROPN eurjchem-119 928 11     SPACE eurjchem-119 928 12 j. j. PROPN eurjchem-119 928 13     SPACE eurjchem-119 928 14 j. j. PROPN eurjchem-119 928 15     SPACE eurjchem-119 928 16 am be AUX eurjchem-119 928 17 . . PUNCT eurjchem-119 928 18     SPACE eurjchem-119 928 19 chem chem NOUN eurjchem-119 928 20 . . PUNCT eurjchem-119 928 21     SPACE eurjchem-119 928 22 soc soc PROPN eurjchem-119 928 23 . . PUNCT eurjchem-119 928 24     SPACE eurjchem-119 928 25 1984 1984 NUM eurjchem-119 928 26 , , PUNCT eurjchem-119 928 27     SPACE eurjchem-119 928 28 106 106 NUM eurjchem-119 928 29 , , PUNCT eurjchem-119 928 30     SPACE eurjchem-119 928 31 2316‐2327 2316‐2327 NUM eurjchem-119 928 32 . . PUNCT eurjchem-119 928 33     SPACE eurjchem-119 929 1 [ [ X eurjchem-119 929 2 163 163 NUM eurjchem-119 929 3 ] ] PUNCT eurjchem-119 929 4 . . PUNCT eurjchem-119 930 1 liberman liberman PROPN eurjchem-119 930 2 , , PUNCT eurjchem-119 930 3     SPACE eurjchem-119 930 4 d. d. PROPN eurjchem-119 930 5     SPACE eurjchem-119 930 6 a. a. NOUN eurjchem-119 930 7     SPACE eurjchem-119 930 8 phys phy NOUN eurjchem-119 930 9 . . PUNCT eurjchem-119 930 10     SPACE eurjchem-119 930 11 rev rev VERB eurjchem-119 930 12 . . PUNCT eurjchem-119 930 13     SPACE eurjchem-119 931 1 b b X eurjchem-119 931 2 : : PUNCT eurjchem-119 931 3     SPACE eurjchem-119 931 4 condens conden NOUN eurjchem-119 931 5 . . PUNCT eurjchem-119 931 6     SPACE eurjchem-119 931 7 matter matter NOUN eurjchem-119 931 8     SPACE eurjchem-119 931 9 2000 2000 NUM eurjchem-119 931 10 , , PUNCT eurjchem-119 931 11     SPACE eurjchem-119 931 12 62 62 NUM eurjchem-119 931 13 , , PUNCT eurjchem-119 931 14     SPACE eurjchem-119 931 15 6851‐6853 6851‐6853 NOUN eurjchem-119 931 16 . . PUNCT eurjchem-119 931 17     SPACE eurjchem-119 932 1 [ [ X eurjchem-119 932 2 164 164 NUM eurjchem-119 932 3 ] ] PUNCT eurjchem-119 932 4 . . PUNCT eurjchem-119 933 1 hu hu PROPN eurjchem-119 933 2 , , PUNCT eurjchem-119 933 3     SPACE eurjchem-119 933 4 c. c. PROPN eurjchem-119 933 5     SPACE eurjchem-119 933 6 p. p. NOUN eurjchem-119 933 7 ; ; PUNCT eurjchem-119 933 8     SPACE eurjchem-119 933 9 sugino sugino PROPN eurjchem-119 933 10 , , PUNCT eurjchem-119 933 11     SPACE eurjchem-119 933 12 o. o. PROPN eurjchem-119 933 13     SPACE eurjchem-119 933 14 j. j. PROPN eurjchem-119 933 15     SPACE eurjchem-119 933 16 chem chem NOUN eurjchem-119 933 17 . . PUNCT eurjchem-119 933 18     SPACE eurjchem-119 933 19 phys phy NOUN eurjchem-119 933 20 . . PUNCT eurjchem-119 933 21     SPACE eurjchem-119 933 22 2007 2007 NUM eurjchem-119 933 23 , , PUNCT eurjchem-119 933 24     SPACE eurjchem-119 933 25 126 126 NUM eurjchem-119 933 26 , , PUNCT eurjchem-119 933 27     SPACE eurjchem-119 933 28 074112(10 074112(10 NOUN eurjchem-119 933 29 ) ) PUNCT eurjchem-119 933 30 . . PUNCT eurjchem-119 933 31     SPACE eurjchem-119 934 1 [ [ X eurjchem-119 934 2 165 165 NUM eurjchem-119 934 3 ] ] PUNCT eurjchem-119 934 4 . . PUNCT eurjchem-119 935 1 zhao zhao PROPN eurjchem-119 935 2 , , PUNCT eurjchem-119 935 3     SPACE eurjchem-119 935 4 y. y. NOUN eurjchem-119 935 5 ; ; PUNCT eurjchem-119 935 6     SPACE eurjchem-119 935 7 schultz schultz PROPN eurjchem-119 935 8 , , PUNCT eurjchem-119 935 9     SPACE eurjchem-119 935 10 n. n. PROPN eurjchem-119 935 11     SPACE eurjchem-119 935 12 e. e. PROPN eurjchem-119 935 13 ; ; PUNCT eurjchem-119 935 14     SPACE eurjchem-119 935 15 truhlar truhlar NOUN eurjchem-119 935 16 , , PUNCT eurjchem-119 935 17     SPACE eurjchem-119 935 18 d. d. PROPN eurjchem-119 935 19     SPACE eurjchem-119 935 20 g. g. PROPN eurjchem-119 935 21     SPACE eurjchem-119 935 22 j. j. PROPN eurjchem-119 935 23     SPACE eurjchem-119 935 24 chem chem NOUN eurjchem-119 935 25 . . PUNCT eurjchem-119 935 26     SPACE eurjchem-119 936 1 theory theory NOUN eurjchem-119 936 2     SPACE eurjchem-119 936 3 comput comput NOUN eurjchem-119 936 4 . . PUNCT eurjchem-119 936 5     SPACE eurjchem-119 937 1 2006 2006 NUM eurjchem-119 937 2 , , PUNCT eurjchem-119 937 3     SPACE eurjchem-119 937 4 2 2 NUM eurjchem-119 937 5 , , PUNCT eurjchem-119 937 6     SPACE eurjchem-119 937 7 364‐382 364‐382 NUM eurjchem-119 937 8 . . PUNCT eurjchem-119 937 9     SPACE eurjchem-119 938 1 [ [ X eurjchem-119 938 2 166 166 NUM eurjchem-119 938 3 ] ] PUNCT eurjchem-119 938 4 . . PUNCT eurjchem-119 939 1 takahashi takahashi PROPN eurjchem-119 939 2 , , PUNCT eurjchem-119 939 3     SPACE eurjchem-119 939 4 o. o. PROPN eurjchem-119 939 5 ; ; PUNCT eurjchem-119 939 6     SPACE eurjchem-119 939 7 sumita sumita PROPN eurjchem-119 939 8 , , PUNCT eurjchem-119 939 9     SPACE eurjchem-119 939 10 m. m. NOUN eurjchem-119 939 11     SPACE eurjchem-119 939 12 j. j. PROPN eurjchem-119 939 13     SPACE eurjchem-119 939 14 mol mol PROPN eurjchem-119 939 15 . . PUNCT eurjchem-119 939 16     SPACE eurjchem-119 939 17 struct struct NOUN eurjchem-119 939 18 . . PUNCT eurjchem-119 939 19     SPACE eurjchem-119 939 20 2005 2005 NUM eurjchem-119 939 21 , , PUNCT eurjchem-119 939 22     SPACE eurjchem-119 939 23 731 731 NUM eurjchem-119 939 24 , , PUNCT eurjchem-119 939 25     SPACE eurjchem-119 939 26 173‐175 173‐175 NUM eurjchem-119 939 27 . . PUNCT eurjchem-119 939 28     SPACE eurjchem-119 940 1 [ [ X eurjchem-119 940 2 167 167 NUM eurjchem-119 940 3 ] ] PUNCT eurjchem-119 940 4 . . PUNCT eurjchem-119 941 1 schaftenaar schaftenaar NOUN eurjchem-119 941 2 , , PUNCT eurjchem-119 941 3     SPACE eurjchem-119 941 4 g. g. NOUN eurjchem-119 941 5 ; ; PUNCT eurjchem-119 941 6     SPACE eurjchem-119 941 7 noordik noordik VERB eurjchem-119 941 8 , , PUNCT eurjchem-119 941 9     SPACE eurjchem-119 941 10 j. j. PROPN eurjchem-119 941 11     SPACE eurjchem-119 941 12 h. h. PROPN eurjchem-119 941 13     SPACE eurjchem-119 941 14 j. j. PROPN eurjchem-119 941 15     SPACE eurjchem-119 941 16 comput comput NOUN eurjchem-119 941 17 . . PUNCT eurjchem-119 941 18     SPACE eurjchem-119 941 19 aided aid VERB eurjchem-119 941 20     SPACE eurjchem-119 941 21 mol mol PROPN eurjchem-119 941 22 . . PUNCT eurjchem-119 941 23     SPACE eurjchem-119 941 24 des des PROPN eurjchem-119 941 25 . . PROPN eurjchem-119 941 26     SPACE eurjchem-119 941 27 2000 2000 NUM eurjchem-119 941 28 , , PUNCT eurjchem-119 941 29     SPACE eurjchem-119 941 30 14 14 NUM eurjchem-119 941 31 , , PUNCT eurjchem-119 941 32     SPACE eurjchem-119 941 33 123‐ 123‐ NUM eurjchem-119 941 34 134 134 NUM eurjchem-119 941 35 . . PUNCT eurjchem-119 941 36     SPACE eurjchem-119 942 1 [ [ X eurjchem-119 942 2 168 168 NUM eurjchem-119 942 3 ] ] PUNCT eurjchem-119 942 4 . . PUNCT eurjchem-119 942 5 kuthirummal kuthirummal PROPN eurjchem-119 942 6 , , PUNCT eurjchem-119 942 7     SPACE eurjchem-119 942 8 n. n. NOUN eurjchem-119 942 9 ; ; PUNCT eurjchem-119 942 10     SPACE eurjchem-119 942 11 rudakov rudakov NOUN eurjchem-119 942 12 , , PUNCT eurjchem-119 942 13     SPACE eurjchem-119 942 14 f. f. PROPN eurjchem-119 942 15     SPACE eurjchem-119 942 16 m. m. NOUN eurjchem-119 942 17 ; ; PUNCT eurjchem-119 942 18     SPACE eurjchem-119 942 19 evans evan NOUN eurjchem-119 942 20 , , PUNCT eurjchem-119 942 21     SPACE eurjchem-119 942 22 c. c. PROPN eurjchem-119 942 23     SPACE eurjchem-119 942 24 l. l. PROPN eurjchem-119 942 25 ; ; PUNCT eurjchem-119 942 26     SPACE eurjchem-119 942 27 weber weber PROPN eurjchem-119 942 28 , , PUNCT eurjchem-119 942 29     SPACE eurjchem-119 942 30 p. p. NOUN eurjchem-119 942 31     SPACE eurjchem-119 942 32 m. m. NOUN eurjchem-119 942 33     SPACE eurjchem-119 942 34 j. j. PROPN eurjchem-119 942 35     SPACE eurjchem-119 942 36 chem chem NOUN eurjchem-119 942 37 . . PUNCT eurjchem-119 942 38     SPACE eurjchem-119 942 39 phys phy NOUN eurjchem-119 942 40 . . PUNCT eurjchem-119 942 41     SPACE eurjchem-119 942 42 2006 2006 NUM eurjchem-119 942 43 , , PUNCT eurjchem-119 942 44     SPACE eurjchem-119 942 45 125 125 NUM eurjchem-119 942 46 , , PUNCT eurjchem-119 942 47     SPACE eurjchem-119 942 48 133307‐8 133307‐8 NUM eurjchem-119 942 49 . . PUNCT eurjchem-119 942 50     SPACE eurjchem-119 943 1 [ [ X eurjchem-119 943 2 169 169 NUM eurjchem-119 943 3 ] ] PUNCT eurjchem-119 943 4 . . PUNCT eurjchem-119 944 1 lochbrunner lochbrunner ADJ eurjchem-119 944 2 , , PUNCT eurjchem-119 944 3     SPACE eurjchem-119 944 4 s. s. PROPN eurjchem-119 944 5 ; ; PUNCT eurjchem-119 944 6     SPACE eurjchem-119 944 7 fuss fuss NOUN eurjchem-119 944 8 , , PUNCT eurjchem-119 944 9     SPACE eurjchem-119 944 10 w. w. PROPN eurjchem-119 944 11 ; ; PUNCT eurjchem-119 944 12     SPACE eurjchem-119 944 13 schmid schmid PROPN eurjchem-119 944 14 , , PUNCT eurjchem-119 944 15     SPACE eurjchem-119 944 16 w. w. PROPN eurjchem-119 944 17     SPACE eurjchem-119 944 18 e. e. PROPN eurjchem-119 944 19 ; ; PUNCT eurjchem-119 944 20     SPACE eurjchem-119 944 21 kompa kompa NOUN eurjchem-119 944 22 , , PUNCT eurjchem-119 944 23     SPACE eurjchem-119 944 24 k. k. PROPN eurjchem-119 944 25     SPACE eurjchem-119 944 26 l. l. PROPN eurjchem-119 944 27     SPACE eurjchem-119 944 28 j. j. PROPN eurjchem-119 944 29     SPACE eurjchem-119 944 30 phys phy NOUN eurjchem-119 944 31 . . PUNCT eurjchem-119 944 32     SPACE eurjchem-119 944 33 chem chem NOUN eurjchem-119 944 34 . . PUNCT eurjchem-119 944 35     SPACE eurjchem-119 945 1 a a DET eurjchem-119 945 2     SPACE eurjchem-119 945 3 1998 1998 NUM eurjchem-119 945 4 , , PUNCT eurjchem-119 945 5     SPACE eurjchem-119 945 6 102 102 NUM eurjchem-119 945 7 , , PUNCT eurjchem-119 945 8     SPACE eurjchem-119 945 9 9334‐9344 9334‐9344 NUM eurjchem-119 945 10 . . PUNCT eurjchem-119 945 11     SPACE eurjchem-119 946 1 [ [ X eurjchem-119 946 2 170 170 NUM eurjchem-119 946 3 ] ] PUNCT eurjchem-119 946 4 . . PUNCT eurjchem-119 947 1 woodward woodward PROPN eurjchem-119 947 2 , , PUNCT eurjchem-119 947 3     SPACE eurjchem-119 947 4 r. r. PROPN eurjchem-119 947 5     SPACE eurjchem-119 947 6 b. b. PROPN eurjchem-119 947 7 ; ; PUNCT eurjchem-119 947 8     SPACE eurjchem-119 947 9 hoffmann hoffmann PROPN eurjchem-119 947 10 , , PUNCT eurjchem-119 947 11     SPACE eurjchem-119 947 12 r. r. PROPN eurjchem-119 947 13     SPACE eurjchem-119 947 14 j. j. PROPN eurjchem-119 947 15     SPACE eurjchem-119 947 16 am be AUX eurjchem-119 947 17 . . PUNCT eurjchem-119 947 18     SPACE eurjchem-119 947 19 chem chem NOUN eurjchem-119 947 20 . . PUNCT eurjchem-119 947 21     SPACE eurjchem-119 947 22 soc soc PROPN eurjchem-119 947 23 . . PUNCT eurjchem-119 947 24     SPACE eurjchem-119 947 25 1965 1965 NUM eurjchem-119 947 26 , , PUNCT eurjchem-119 947 27     SPACE eurjchem-119 947 28 87 87 NUM eurjchem-119 947 29 , , PUNCT eurjchem-119 947 30     SPACE eurjchem-119 947 31 395‐397 395‐397 NUM eurjchem-119 947 32 . . PUNCT eurjchem-119 947 33     SPACE eurjchem-119 948 1 [ [ X eurjchem-119 948 2 171 171 NUM eurjchem-119 948 3 ] ] PUNCT eurjchem-119 948 4 . . PUNCT eurjchem-119 948 5 longuet‐higgins longuet‐higgin NOUN eurjchem-119 948 6 , , PUNCT eurjchem-119 948 7     SPACE eurjchem-119 948 8 h. h. PROPN eurjchem-119 948 9     SPACE eurjchem-119 948 10 c. c. PROPN eurjchem-119 948 11 ; ; PUNCT eurjchem-119 948 12     SPACE eurjchem-119 948 13 abrahamson abrahamson PROPN eurjchem-119 948 14 , , PUNCT eurjchem-119 948 15     SPACE eurjchem-119 948 16 e. e. PROPN eurjchem-119 948 17     SPACE eurjchem-119 948 18 w. w. PROPN eurjchem-119 948 19     SPACE eurjchem-119 948 20 j. j. PROPN eurjchem-119 948 21     SPACE eurjchem-119 948 22 am be AUX eurjchem-119 948 23 . . PUNCT eurjchem-119 948 24     SPACE eurjchem-119 948 25 chem chem NOUN eurjchem-119 948 26 . . PUNCT eurjchem-119 948 27     SPACE eurjchem-119 948 28 soc soc PROPN eurjchem-119 948 29 . . PUNCT eurjchem-119 948 30     SPACE eurjchem-119 948 31 1965 1965 NUM eurjchem-119 948 32 , , PUNCT eurjchem-119 948 33     SPACE eurjchem-119 948 34 87 87 NUM eurjchem-119 948 35 , , PUNCT eurjchem-119 948 36     SPACE eurjchem-119 948 37 2045‐2046 2045‐2046 NUM eurjchem-119 948 38 . . PUNCT eurjchem-119 948 39     SPACE eurjchem-119 949 1 [ [ X eurjchem-119 949 2 172 172 NUM eurjchem-119 949 3 ] ] PUNCT eurjchem-119 949 4 . . PUNCT eurjchem-119 949 5 michl michl PROPN eurjchem-119 949 6 , , PUNCT eurjchem-119 949 7     SPACE eurjchem-119 949 8 j. j. PROPN eurjchem-119 949 9     SPACE eurjchem-119 949 10 molecular molecular ADJ eurjchem-119 949 11     SPACE eurjchem-119 949 12 photochemistry photochemistry NOUN eurjchem-119 949 13     SPACE eurjchem-119 949 14 1972 1972 NUM eurjchem-119 949 15 , , PUNCT eurjchem-119 949 16     SPACE eurjchem-119 949 17 4 4 NUM eurjchem-119 949 18 , , PUNCT eurjchem-119 949 19     SPACE eurjchem-119 949 20 287‐314 287‐314 NOUN eurjchem-119 949 21 . . PUNCT eurjchem-119 949 22     SPACE eurjchem-119 950 1 [ [ X eurjchem-119 950 2 173 173 NUM eurjchem-119 950 3 ] ] PUNCT eurjchem-119 950 4 . . PUNCT eurjchem-119 951 1 celani celani PROPN eurjchem-119 951 2 , , PUNCT eurjchem-119 951 3     SPACE eurjchem-119 951 4 p. p. NOUN eurjchem-119 951 5 ; ; PUNCT eurjchem-119 951 6     SPACE eurjchem-119 951 7 ottani ottani PROPN eurjchem-119 951 8 , , PUNCT eurjchem-119 951 9     SPACE eurjchem-119 951 10 s. s. PROPN eurjchem-119 951 11 ; ; PUNCT eurjchem-119 951 12     SPACE eurjchem-119 951 13 olivucci olivucci NOUN eurjchem-119 951 14 , , PUNCT eurjchem-119 951 15     SPACE eurjchem-119 951 16 m. m. NOUN eurjchem-119 951 17 ; ; PUNCT eurjchem-119 951 18     SPACE eurjchem-119 951 19 bernardi bernardi PROPN eurjchem-119 951 20 , , PUNCT eurjchem-119 951 21     SPACE eurjchem-119 951 22 f. f. PROPN eurjchem-119 951 23 ; ; PUNCT eurjchem-119 951 24     SPACE eurjchem-119 951 25 robb robb NOUN eurjchem-119 951 26 , , PUNCT eurjchem-119 951 27     SPACE eurjchem-119 951 28 m. m. NOUN eurjchem-119 951 29     SPACE eurjchem-119 951 30 a. a. PROPN eurjchem-119 951 31     SPACE eurjchem-119 951 32 j. j. PROPN eurjchem-119 951 33     SPACE eurjchem-119 951 34 am be AUX eurjchem-119 951 35 . . PUNCT eurjchem-119 951 36     SPACE eurjchem-119 951 37 chem chem NOUN eurjchem-119 951 38 . . PUNCT eurjchem-119 951 39     SPACE eurjchem-119 951 40 soc soc PROPN eurjchem-119 951 41 . . PUNCT eurjchem-119 951 42     SPACE eurjchem-119 951 43 1994 1994 NUM eurjchem-119 951 44 , , PUNCT eurjchem-119 951 45     SPACE eurjchem-119 951 46 116 116 NUM eurjchem-119 951 47 , , PUNCT eurjchem-119 951 48     SPACE eurjchem-119 951 49 10141‐10151 10141‐10151 NUM eurjchem-119 951 50 . . PUNCT eurjchem-119 951 51     SPACE eurjchem-119 952 1 [ [ X eurjchem-119 952 2 174 174 NUM eurjchem-119 952 3 ] ] PUNCT eurjchem-119 952 4 . . PUNCT eurjchem-119 953 1 celani celani PROPN eurjchem-119 953 2 , , PUNCT eurjchem-119 953 3     SPACE eurjchem-119 953 4 p. p. NOUN eurjchem-119 953 5 ; ; PUNCT eurjchem-119 953 6     SPACE eurjchem-119 953 7 bernardi bernardi PROPN eurjchem-119 953 8 , , PUNCT eurjchem-119 953 9     SPACE eurjchem-119 953 10 f. f. PROPN eurjchem-119 953 11 ; ; PUNCT eurjchem-119 953 12     SPACE eurjchem-119 953 13 robb robb NOUN eurjchem-119 953 14 , , PUNCT eurjchem-119 953 15     SPACE eurjchem-119 953 16 m. m. NOUN eurjchem-119 953 17     SPACE eurjchem-119 953 18 a. a. NOUN eurjchem-119 953 19 ; ; PUNCT eurjchem-119 953 20     SPACE eurjchem-119 953 21 olivucci olivucci NOUN eurjchem-119 953 22 , , PUNCT eurjchem-119 953 23     SPACE eurjchem-119 953 24 m. m. NOUN eurjchem-119 953 25     SPACE eurjchem-119 953 26 j. j. PROPN eurjchem-119 953 27     SPACE eurjchem-119 953 28 phys phy NOUN eurjchem-119 953 29 . . PUNCT eurjchem-119 953 30     SPACE eurjchem-119 953 31 chem chem NOUN eurjchem-119 953 32 . . PUNCT eurjchem-119 953 33     SPACE eurjchem-119 953 34 1996 1996 NUM eurjchem-119 953 35 , , PUNCT eurjchem-119 953 36     SPACE eurjchem-119 953 37 100 100 NUM eurjchem-119 953 38 , , PUNCT eurjchem-119 953 39     SPACE eurjchem-119 953 40 19364‐19366 19364‐19366 NUM eurjchem-119 953 41 . . PUNCT eurjchem-119 953 42     SPACE eurjchem-119 954 1 [ [ X eurjchem-119 954 2 175 175 NUM eurjchem-119 954 3 ] ] PUNCT eurjchem-119 954 4 . . PUNCT eurjchem-119 955 1 garavelli garavelli PROPN eurjchem-119 955 2 , , PUNCT eurjchem-119 955 3     SPACE eurjchem-119 955 4 m. m. NOUN eurjchem-119 955 5 ; ; PUNCT eurjchem-119 955 6     SPACE eurjchem-119 955 7 celani celani NOUN eurjchem-119 955 8 , , PUNCT eurjchem-119 955 9     SPACE eurjchem-119 955 10 p. p. NOUN eurjchem-119 955 11 ; ; PUNCT eurjchem-119 955 12     SPACE eurjchem-119 955 13 fato fato PROPN eurjchem-119 955 14 , , PUNCT eurjchem-119 955 15     SPACE eurjchem-119 955 16 m. m. NOUN eurjchem-119 955 17 ; ; PUNCT eurjchem-119 955 18     SPACE eurjchem-119 955 19 bearpark bearpark ADJ eurjchem-119 955 20 , , PUNCT eurjchem-119 955 21     SPACE eurjchem-119 955 22 m. m. NOUN eurjchem-119 955 23     SPACE eurjchem-119 955 24 j. j. PROPN eurjchem-119 955 25 ; ; PUNCT eurjchem-119 955 26     SPACE eurjchem-119 955 27 smith smith PROPN eurjchem-119 955 28 , , PUNCT eurjchem-119 955 29     SPACE eurjchem-119 955 30 b. b. PROPN eurjchem-119 955 31     SPACE eurjchem-119 955 32 r. r. PROPN eurjchem-119 955 33 ; ; PUNCT eurjchem-119 955 34     SPACE eurjchem-119 955 35 olivucci olivucci NOUN eurjchem-119 955 36 , , PUNCT eurjchem-119 955 37     SPACE eurjchem-119 955 38 m. m. NOUN eurjchem-119 955 39 ; ; PUNCT eurjchem-119 955 40     SPACE eurjchem-119 955 41 robb robb NOUN eurjchem-119 955 42 , , PUNCT eurjchem-119 955 43     SPACE eurjchem-119 955 44 m. m. NOUN eurjchem-119 955 45     SPACE eurjchem-119 955 46 a. a. PROPN eurjchem-119 955 47     SPACE eurjchem-119 955 48 j. j. PROPN eurjchem-119 955 49     SPACE eurjchem-119 955 50 phys phy NOUN eurjchem-119 955 51 . . PUNCT eurjchem-119 955 52     SPACE eurjchem-119 955 53 chem chem NOUN eurjchem-119 955 54 . . PUNCT eurjchem-119 955 55     SPACE eurjchem-119 956 1 a a DET eurjchem-119 956 2     SPACE eurjchem-119 956 3 1997 1997 NUM eurjchem-119 956 4 , , PUNCT eurjchem-119 956 5     SPACE eurjchem-119 956 6 101 101 NUM eurjchem-119 956 7 , , PUNCT eurjchem-119 956 8     SPACE eurjchem-119 956 9 2023‐2032 2023‐2032 NUM eurjchem-119 956 10 . . PUNCT eurjchem-119 956 11     SPACE eurjchem-119 957 1 [ [ X eurjchem-119 957 2 176 176 NUM eurjchem-119 957 3 ] ] PUNCT eurjchem-119 957 4 . . PUNCT eurjchem-119 958 1 tamura tamura PROPN eurjchem-119 958 2 , , PUNCT eurjchem-119 958 3     SPACE eurjchem-119 958 4 h. h. PROPN eurjchem-119 958 5 ; ; PUNCT eurjchem-119 958 6     SPACE eurjchem-119 958 7 nanbu nanbu ADJ eurjchem-119 958 8 , , PUNCT eurjchem-119 958 9     SPACE eurjchem-119 958 10 s. s. PROPN eurjchem-119 958 11 ; ; PUNCT eurjchem-119 958 12     SPACE eurjchem-119 958 13 nakamura nakamura NOUN eurjchem-119 958 14 , , PUNCT eurjchem-119 958 15     SPACE eurjchem-119 958 16 h. h. PROPN eurjchem-119 958 17 ; ; PUNCT eurjchem-119 958 18     SPACE eurjchem-119 958 19 ishida ishida PROPN eurjchem-119 958 20 , , PUNCT eurjchem-119 958 21     SPACE eurjchem-119 958 22 t. t. NOUN eurjchem-119 958 23     SPACE eurjchem-119 958 24 chem chem NOUN eurjchem-119 958 25 . . PUNCT eurjchem-119 958 26     SPACE eurjchem-119 958 27 phys phy NOUN eurjchem-119 958 28 . . PUNCT eurjchem-119 958 29     SPACE eurjchem-119 958 30 lett lett PROPN eurjchem-119 958 31 . . PUNCT eurjchem-119 958 32     SPACE eurjchem-119 958 33 2005 2005 NUM eurjchem-119 958 34 , , PUNCT eurjchem-119 958 35     SPACE eurjchem-119 958 36 401 401 NUM eurjchem-119 958 37 , , PUNCT eurjchem-119 958 38     SPACE eurjchem-119 958 39 487‐491 487‐491 NOUN eurjchem-119 958 40 . . PUNCT eurjchem-119 958 41     SPACE eurjchem-119 959 1 [ [ X eurjchem-119 959 2 177 177 NUM eurjchem-119 959 3 ] ] PUNCT eurjchem-119 959 4 . . PUNCT eurjchem-119 960 1 tamura tamura PROPN eurjchem-119 960 2 , , PUNCT eurjchem-119 960 3     SPACE eurjchem-119 960 4 h. h. PROPN eurjchem-119 960 5 ; ; PUNCT eurjchem-119 960 6     SPACE eurjchem-119 960 7 nanbu nanbu ADJ eurjchem-119 960 8 , , PUNCT eurjchem-119 960 9     SPACE eurjchem-119 960 10 s. s. PROPN eurjchem-119 960 11 ; ; PUNCT eurjchem-119 960 12     SPACE eurjchem-119 960 13 ishida ishida PROPN eurjchem-119 960 14 , , PUNCT eurjchem-119 960 15     SPACE eurjchem-119 960 16 t. t. PROPN eurjchem-119 960 17 ; ; PUNCT eurjchem-119 960 18     SPACE eurjchem-119 960 19 nakamura nakamura NOUN eurjchem-119 960 20 , , PUNCT eurjchem-119 960 21     SPACE eurjchem-119 960 22 h. h. PROPN eurjchem-119 960 23     SPACE eurjchem-119 960 24 the the DET eurjchem-119 960 25     SPACE eurjchem-119 960 26 journal journal NOUN eurjchem-119 960 27     SPACE eurjchem-119 960 28 of of ADP eurjchem-119 960 29     SPACE eurjchem-119 960 30 chemical chemical NOUN eurjchem-119 960 31     SPACE eurjchem-119 960 32 physics physic NOUN eurjchem-119 960 33     SPACE eurjchem-119 960 34 2006 2006 NUM eurjchem-119 960 35 , , PUNCT eurjchem-119 960 36     SPACE eurjchem-119 960 37 124 124 NUM eurjchem-119 960 38 , , PUNCT eurjchem-119 960 39     SPACE eurjchem-119 960 40 084313‐13 084313‐13 NUM eurjchem-119 960 41 . . PUNCT eurjchem-119 960 42     SPACE eurjchem-119 961 1 [ [ X eurjchem-119 961 2 178 178 NUM eurjchem-119 961 3 ] ] PUNCT eurjchem-119 961 4 . . PUNCT eurjchem-119 961 5 guillaumont guillaumont VERB eurjchem-119 961 6 , , PUNCT eurjchem-119 961 7     SPACE eurjchem-119 961 8 d. d. NOUN eurjchem-119 961 9 ; ; PUNCT eurjchem-119 961 10     SPACE eurjchem-119 961 11 kobayashi kobayashi PROPN eurjchem-119 961 12 , , PUNCT eurjchem-119 961 13     SPACE eurjchem-119 961 14 t. t. PROPN eurjchem-119 961 15 ; ; PUNCT eurjchem-119 961 16     SPACE eurjchem-119 961 17 kanda kanda PROPN eurjchem-119 961 18 , , PUNCT eurjchem-119 961 19     SPACE eurjchem-119 961 20 k. k. PROPN eurjchem-119 961 21 ; ; PUNCT eurjchem-119 961 22     SPACE eurjchem-119 961 23 miyasaka miyasaka ADJ eurjchem-119 961 24 , , PUNCT eurjchem-119 961 25     SPACE eurjchem-119 961 26 h. h. PROPN eurjchem-119 961 27 ; ; PUNCT eurjchem-119 961 28     SPACE eurjchem-119 961 29 uchida uchida PROPN eurjchem-119 961 30 , , PUNCT eurjchem-119 961 31     SPACE eurjchem-119 961 32 k. k. PROPN eurjchem-119 961 33 ; ; PUNCT eurjchem-119 961 34     SPACE eurjchem-119 961 35 kobatake kobatake NOUN eurjchem-119 961 36 , , PUNCT eurjchem-119 961 37     SPACE eurjchem-119 961 38 s. s. PROPN eurjchem-119 961 39 ; ; PUNCT eurjchem-119 961 40     SPACE eurjchem-119 961 41 shibata shibata NOUN eurjchem-119 961 42 , , PUNCT eurjchem-119 961 43     SPACE eurjchem-119 961 44 k. k. PROPN eurjchem-119 961 45 ; ; PUNCT eurjchem-119 961 46     SPACE eurjchem-119 961 47 nakamura nakamura NOUN eurjchem-119 961 48 , , PUNCT eurjchem-119 961 49     SPACE eurjchem-119 961 50 s. s. PROPN eurjchem-119 961 51 ; ; PUNCT eurjchem-119 961 52     SPACE eurjchem-119 961 53 irie irie NOUN eurjchem-119 961 54 , , PUNCT eurjchem-119 961 55     SPACE eurjchem-119 961 56 m. m. NOUN eurjchem-119 961 57     SPACE eurjchem-119 961 58 j. j. PROPN eurjchem-119 961 59     SPACE eurjchem-119 961 60 phys phy NOUN eurjchem-119 961 61 . . PUNCT eurjchem-119 961 62     SPACE eurjchem-119 961 63 chem chem NOUN eurjchem-119 961 64 . . PUNCT eurjchem-119 961 65     SPACE eurjchem-119 962 1 a a DET eurjchem-119 962 2     SPACE eurjchem-119 962 3 2002 2002 NUM eurjchem-119 962 4 , , PUNCT eurjchem-119 962 5     SPACE eurjchem-119 962 6 106 106 NUM eurjchem-119 962 7 , , PUNCT eurjchem-119 962 8     SPACE eurjchem-119 962 9 7222‐7227 7222‐7227 NUM eurjchem-119 962 10 . . PUNCT eurjchem-119 962 11     SPACE eurjchem-119 963 1 [ [ X eurjchem-119 963 2 179 179 NUM eurjchem-119 963 3 ] ] PUNCT eurjchem-119 963 4 . . PUNCT eurjchem-119 964 1 lafond lafond PROPN eurjchem-119 964 2 , , PUNCT eurjchem-119 964 3     SPACE eurjchem-119 964 4 c. c. NOUN eurjchem-119 964 5 ; ; PUNCT eurjchem-119 964 6     SPACE eurjchem-119 964 7 lessarda lessarda PROPN eurjchem-119 964 8 , , PUNCT eurjchem-119 964 9     SPACE eurjchem-119 964 10 r. r. PROPN eurjchem-119 964 11     SPACE eurjchem-119 964 12 a. a. NOUN eurjchem-119 964 13 ; ; PUNCT eurjchem-119 964 14     SPACE eurjchem-119 964 15 bolteb bolteb NOUN eurjchem-119 964 16 , , PUNCT eurjchem-119 964 17     SPACE eurjchem-119 964 18 m. m. NOUN eurjchem-119 964 19 ; ; PUNCT eurjchem-119 964 20     SPACE eurjchem-119 964 21 petkov petkov PROPN eurjchem-119 964 22 , , PUNCT eurjchem-119 964 23     SPACE eurjchem-119 964 24 i. i. NOUN eurjchem-119 964 25     SPACE eurjchem-119 964 26 in in ADP eurjchem-119 964 27     SPACE eurjchem-119 964 28 part part NOUN eurjchem-119 964 29     SPACE eurjchem-119 964 30 of of ADP eurjchem-119 964 31     SPACE eurjchem-119 964 32 the the DET eurjchem-119 964 33     SPACE eurjchem-119 964 34 spie spie NOUN eurjchem-119 964 35     SPACE eurjchem-119 964 36 conference conference NOUN eurjchem-119 964 37     SPACE eurjchem-119 964 38 on on ADP eurjchem-119 964 39     SPACE eurjchem-119 964 40 photopolymer photopolymer NOUN eurjchem-119 964 41     SPACE eurjchem-119 964 42 device device NOUN eurjchem-119 964 43     SPACE eurjchem-119 964 44 physics physic NOUN eurjchem-119 964 45 , , PUNCT eurjchem-119 964 46     SPACE eurjchem-119 964 47 chemistry chemistry NOUN eurjchem-119 964 48 , , PUNCT eurjchem-119 964 49     SPACE eurjchem-119 964 50 and and CCONJ eurjchem-119 964 51     SPACE eurjchem-119 964 52 applications application NOUN eurjchem-119 964 53     SPACE eurjchem-119 964 54 iv iv NUM eurjchem-119 964 55 . . PUNCT eurjchem-119 964 56 ; ; PUNCT eurjchem-119 964 57     SPACE eurjchem-119 964 58 spie‐the spie‐the PROPN eurjchem-119 964 59     SPACE eurjchem-119 964 60 international international ADJ eurjchem-119 964 61     SPACE eurjchem-119 964 62 society society NOUN eurjchem-119 964 63     SPACE eurjchem-119 964 64 for for ADP eurjchem-119 964 65     SPACE eurjchem-119 964 66 optical optical ADJ eurjchem-119 964 67     SPACE eurjchem-119 964 68 engineering engineering NOUN eurjchem-119 964 69 , , PUNCT eurjchem-119 964 70     SPACE eurjchem-119 964 71 vol vol NOUN eurjchem-119 964 72 . . PUNCT eurjchem-119 964 73       SPACE eurjchem-119 964 74 3417 3417 NUM eurjchem-119 964 75 : : PUNCT eurjchem-119 964 76     SPACE eurjchem-119 964 77 québec québec NOUN eurjchem-119 964 78 , , PUNCT eurjchem-119 964 79     SPACE eurjchem-119 964 80 canada canada PROPN eurjchem-119 964 81 , , PUNCT eurjchem-119 964 82     SPACE eurjchem-119 964 83 1998 1998 NUM eurjchem-119 964 84 , , PUNCT eurjchem-119 964 85     SPACE eurjchem-119 964 86 p p X eurjchem-119 964 87     SPACE eurjchem-119 964 88 216‐227 216‐227 NUM eurjchem-119 964 89 . . PUNCT eurjchem-119 964 90     SPACE eurjchem-119 965 1 [ [ X eurjchem-119 965 2 180 180 NUM eurjchem-119 965 3 ] ] PUNCT eurjchem-119 965 4 . . PUNCT eurjchem-119 966 1 andrasik andrasik PROPN eurjchem-119 966 2 , , PUNCT eurjchem-119 966 3     SPACE eurjchem-119 966 4 s. s. PROPN eurjchem-119 966 5     SPACE eurjchem-119 966 6 j. j. PROPN eurjchem-119 966 7 ; ; PUNCT eurjchem-119 966 8     SPACE eurjchem-119 966 9 belfield belfield PROPN eurjchem-119 966 10 , , PUNCT eurjchem-119 966 11     SPACE eurjchem-119 966 12 k. k. PROPN eurjchem-119 966 13     SPACE eurjchem-119 966 14 d. d. PROPN eurjchem-119 966 15 ; ; PUNCT eurjchem-119 966 16     SPACE eurjchem-119 966 17 bondar bondar NOUN eurjchem-119 966 18 , , PUNCT eurjchem-119 966 19     SPACE eurjchem-119 966 20 m. m. NOUN eurjchem-119 966 21     SPACE eurjchem-119 966 22 v. v. PROPN eurjchem-119 966 23 ; ; PUNCT eurjchem-119 966 24     SPACE eurjchem-119 966 25 hernandez hernandez PROPN eurjchem-119 966 26 , , PUNCT eurjchem-119 966 27     SPACE eurjchem-119 966 28 f. f. PROPN eurjchem-119 966 29     SPACE eurjchem-119 966 30 e. e. PROPN eurjchem-119 966 31 ; ; PUNCT eurjchem-119 966 32     SPACE eurjchem-119 966 33 morales morale NOUN eurjchem-119 966 34 , , PUNCT eurjchem-119 966 35     SPACE eurjchem-119 966 36 a. a. NOUN eurjchem-119 966 37     SPACE eurjchem-119 966 38 r. r. PROPN eurjchem-119 966 39 ; ; PUNCT eurjchem-119 966 40     SPACE eurjchem-119 966 41 przhonska przhonska NOUN eurjchem-119 966 42 , , PUNCT eurjchem-119 966 43     SPACE eurjchem-119 966 44 o. o. PROPN eurjchem-119 966 45     SPACE eurjchem-119 966 46 v. v. PROPN eurjchem-119 966 47 ; ; PUNCT eurjchem-119 966 48     SPACE eurjchem-119 966 49 yao yao NOUN eurjchem-119 966 50 , , PUNCT eurjchem-119 966 51     SPACE eurjchem-119 966 52 s. s. PROPN eurjchem-119 966 53     SPACE eurjchem-119 966 54 chemphyschem chemphyschem NOUN eurjchem-119 966 55     SPACE eurjchem-119 966 56 2007 2007 NUM eurjchem-119 966 57 , , PUNCT eurjchem-119 966 58     SPACE eurjchem-119 966 59 8 8 NUM eurjchem-119 966 60 , , PUNCT eurjchem-119 966 61     SPACE eurjchem-119 966 62 399‐404 399‐404 NUM eurjchem-119 966 63 . . PUNCT eurjchem-119 966 64     SPACE eurjchem-119 967 1 [ [ X eurjchem-119 967 2 181 181 NUM eurjchem-119 967 3 ] ] PUNCT eurjchem-119 967 4 . . PUNCT eurjchem-119 968 1 adronov adronov PROPN eurjchem-119 968 2 , , PUNCT eurjchem-119 968 3     SPACE eurjchem-119 968 4 a. a. NOUN eurjchem-119 968 5 ; ; PUNCT eurjchem-119 968 6     SPACE eurjchem-119 968 7 frechet frechet NOUN eurjchem-119 968 8 , , PUNCT eurjchem-119 968 9     SPACE eurjchem-119 968 10 j. j. PROPN eurjchem-119 968 11     SPACE eurjchem-119 968 12 m. m. NOUN eurjchem-119 968 13     SPACE eurjchem-119 968 14 j. j. PROPN eurjchem-119 968 15 ; ; PUNCT eurjchem-119 968 16     SPACE eurjchem-119 968 17 he he PRON eurjchem-119 968 18 , , PUNCT eurjchem-119 968 19     SPACE eurjchem-119 968 20 g. g. PROPN eurjchem-119 968 21     SPACE eurjchem-119 968 22 s. s. PROPN eurjchem-119 968 23 ; ; PUNCT eurjchem-119 968 24     SPACE eurjchem-119 968 25 kim kim PROPN eurjchem-119 968 26 , , PUNCT eurjchem-119 968 27     SPACE eurjchem-119 968 28 k. k. PROPN eurjchem-119 968 29     SPACE eurjchem-119 968 30 s. s. PROPN eurjchem-119 968 31 ; ; PUNCT eurjchem-119 968 32     SPACE eurjchem-119 968 33 chung chung PROPN eurjchem-119 968 34 , , PUNCT eurjchem-119 968 35     SPACE eurjchem-119 968 36 s. s. PROPN eurjchem-119 968 37     SPACE eurjchem-119 968 38 j. j. PROPN eurjchem-119 968 39 ; ; PUNCT eurjchem-119 968 40     SPACE eurjchem-119 968 41 swiatkiewicz swiatkiewicz VERB eurjchem-119 968 42 , , PUNCT eurjchem-119 968 43     SPACE eurjchem-119 968 44 j. j. PROPN eurjchem-119 968 45 ; ; PUNCT eurjchem-119 968 46     SPACE eurjchem-119 968 47 prasad prasad NOUN eurjchem-119 968 48 , , PUNCT eurjchem-119 968 49     SPACE eurjchem-119 968 50 p. p. NOUN eurjchem-119 968 51     SPACE eurjchem-119 968 52 n. n. NOUN eurjchem-119 968 53     SPACE eurjchem-119 968 54 chem chem NOUN eurjchem-119 968 55 . . PUNCT eurjchem-119 968 56     SPACE eurjchem-119 968 57 mater mater NOUN eurjchem-119 968 58 . . PUNCT eurjchem-119 968 59     SPACE eurjchem-119 968 60 2000 2000 NUM eurjchem-119 968 61 , , PUNCT eurjchem-119 968 62     SPACE eurjchem-119 968 63 12 12 NUM eurjchem-119 968 64 , , PUNCT eurjchem-119 968 65     SPACE eurjchem-119 968 66 2838‐2841 2838‐2841 NUM eurjchem-119 968 67 . . PUNCT eurjchem-119 968 68                                                                                                                                                                                                                                                     SPACE