id	sid	eid	entity	type
admet-837	1	1	ipolq-mod+lj	PERSON
admet-837	1	2	274	CARDINAL
admet-837	1	3	2020	DATE
admet-837	1	4	274	CARDINAL
admet-837	1	5	issn	PERSON
admet-837	1	6	1848-7718	DATE
admet-837	1	7	mecklenfeld1,2	ORG
admet-837	1	8	gabriele raabe1,2	PERSON
admet-837	1	9	1	CARDINAL
admet-837	1	10	technische universität braunschweig	ORG
admet-837	1	11	hans-sommer	PERSON
admet-837	1	12	5	CARDINAL
admet-837	1	13	38106	CARDINAL
admet-837	1	14	germany 2	FAC
admet-837	1	15	technische universität braunschweig, franz‑liszt‑strasse 35a	ORG
admet-837	1	16	38106	CARDINAL
admet-837	1	17	germany	GPE
admet-837	2	1	531	CARDINAL
admet-837	2	2	391 2628	CARDINAL
admet-837	2	3	531	CARDINAL
admet-837	2	4	391 7814	DATE
admet-837	2	5	april 29, 2020	DATE
admet-837	2	6	june 18, 2020	DATE
admet-837	2	7	june 28, 2020	DATE
admet-837	3	1	a. mecklenfeld	PERSON
admet-837	3	2	g. raabe	PERSON
admet-837	4	1	j. chem	PERSON
admet-837	6	1	13 no. 12	CARDINAL
admet-837	6	2	2017	CARDINAL
admet-837	6	3	6266–6274	CARDINAL
admet-837	6	4	ipolq-mod	PERSON
admet-837	7	1	lennard-jones	ORG
admet-837	9	1	357	CARDINAL
admet-837	9	2	384	CARDINAL
admet-837	9	3	142	CARDINAL
admet-837	9	4	100	CARDINAL
admet-837	10	1	ipolq-mod	PERSON
admet-837	11	1	2020	DATE
admet-837	14	1	1	CARDINAL
admet-837	17	1	liu et al	PERSON
admet-837	18	1	2	CARDINAL
admet-837	19	1	1	CARDINAL
admet-837	19	2	∆gsolv	PRODUCT
admet-837	19	3	1	CARDINAL
admet-837	20	1	http://creativecommons.org/licenses/by/4.0/	ORG
admet-837	20	2	2020	DATE
admet-837	20	3	274	CARDINAL
admet-837	20	4	275	CARDINAL
admet-837	21	1	gibbs free energy	ORG
admet-837	21	2	3	CARDINAL
admet-837	26	1	4	CARDINAL
admet-837	30	1	16	CARDINAL
admet-837	31	1	17	CARDINAL
admet-837	32	1	18	CARDINAL
admet-837	32	2	1	CARDINAL
admet-837	34	1	1	CARDINAL
admet-837	37	1	19–30	CARDINAL
admet-837	37	2	31	CARDINAL
admet-837	37	3	1	CARDINAL
admet-837	37	4	29	CARDINAL
admet-837	39	1	32	CARDINAL
admet-837	39	2	muddana et al	PERSON
admet-837	40	1	11	CARDINAL
admet-837	41	1	6	CARDINAL
admet-837	41	2	two	CARDINAL
admet-837	42	1	33	CARDINAL
admet-837	44	1	lennard-jones	ORG
admet-837	44	2	4	CARDINAL
admet-837	45	1	12	CARDINAL
admet-837	45	2	6	CARDINAL
admet-837	45	3	2	CARDINAL
admet-837	45	4	rij	LOC
admet-837	45	5	j.	PERSON
admet-837	45	6	lennard-jones	ORG
admet-837	47	1	6	CARDINAL
admet-837	48	1	ipolq-mod	PERSON
admet-837	50	1	http://dx.doi.org/10.5599/admet.837 mecklenfeld	PERSON
admet-837	50	2	raabe admet & dmpk 8(3	ORG
admet-837	50	3	2020	DATE
admet-837	50	4	274	CARDINAL
admet-837	50	5	34	CARDINAL
admet-837	52	1	lennard-jones	ORG
admet-837	55	1	1	CARDINAL
admet-837	56	1	1	CARDINAL
admet-837	57	1	16	CARDINAL
admet-837	57	2	2	CARDINAL
admet-837	57	3	1	CARDINAL
admet-837	57	4	2	CARDINAL
admet-837	57	5	3	CARDINAL
admet-837	57	6	2	CARDINAL
admet-837	57	7	2	CARDINAL
admet-837	57	8	1 nitrogen na	QUANTITY
admet-837	57	9	2	CARDINAL
admet-837	57	10	3	CARDINAL
admet-837	58	1	nb	ORG
admet-837	58	2	2	CARDINAL
admet-837	58	3	2	CARDINAL
admet-837	59	1	nh	ORG
admet-837	59	2	3	CARDINAL
admet-837	59	3	3	CARDINAL
admet-837	60	1	2	CARDINAL
admet-837	60	2	3	CARDINAL
admet-837	60	3	3	CARDINAL
admet-837	61	1	357	CARDINAL
admet-837	61	2	384	CARDINAL
admet-837	62	1	three	CARDINAL
admet-837	63	1	100	CARDINAL
admet-837	63	2	42	CARDINAL
admet-837	63	3	phenacetin	PERSON
admet-837	65	1	1	CARDINAL
admet-837	66	1	100	CARDINAL
admet-837	68	1	2	CARDINAL
admet-837	68	2	2	CARDINAL
admet-837	68	3	lennard-jones	ORG
admet-837	69	1	357	CARDINAL
admet-837	69	2	112	CARDINAL
admet-837	69	3	37	CARDINAL
admet-837	69	4	384	CARDINAL
admet-837	69	5	78	CARDINAL
admet-837	69	6	183.15	CARDINAL
admet-837	69	7	478.15	CARDINAL
admet-837	70	1	100	CARDINAL
admet-837	70	2	59	CARDINAL
admet-837	70	3	34	CARDINAL
admet-837	70	4	42	CARDINAL
admet-837	70	5	4	CARDINAL
admet-837	70	6	23	CARDINAL
admet-837	70	7	100	CARDINAL
admet-837	70	8	72	CARDINAL
admet-837	70	9	183.15	CARDINAL
admet-837	70	10	383.15	CARDINAL
admet-837	70	11	k admet &	ORG
admet-837	70	12	2020	DATE
admet-837	70	13	274	CARDINAL
admet-837	70	14	277	CARDINAL
admet-837	72	1	35	CARDINAL
admet-837	72	2	36	CARDINAL
admet-837	74	1	lennard-jones	ORG
admet-837	74	2	1 +	CARDINAL
admet-837	75	1	3	CARDINAL
admet-837	75	2	1	CARDINAL
admet-837	75	3	2	CARDINAL
admet-837	75	4		NORP
admet-837	76	1	4	CARDINAL
admet-837	78	1	zero	CARDINAL
admet-837	81	1	lennard-jones	ORG
admet-837	81	2	1.8	CARDINAL
admet-837	83	1	37	CARDINAL
admet-837	84	1	38	CARDINAL
admet-837	84	2	46	CARDINAL
admet-837	85	1	33	CARDINAL
admet-837	85	2	lennard-jones	ORG
admet-837	87	1	gaussian09	ORG
admet-837	88	1	47	CARDINAL
admet-837	90	1	48–58	CARDINAL
admet-837	91	1	hf/6-31	DATE
admet-837	91	2	two	CARDINAL
admet-837	92	1	33	CARDINAL
admet-837	93	1	6-31	DATE
admet-837	94	1	am1-bcc	LOC
admet-837	94	2	59,60	CARDINAL
admet-837	95	1	11	CARDINAL
admet-837	95	2	am1-bcc	PERSON
admet-837	95	3	kj	PERSON
admet-837	97	1	61–70	CARDINAL
admet-837	97	2	muddana et al	PERSON
admet-837	98	1	11	CARDINAL
admet-837	99	1	two	CARDINAL
admet-837	100	1	one	CARDINAL
admet-837	100	2	71	CARDINAL
admet-837	104	1	http://dx.doi.org/10.5599/admet.837 mecklenfeld	PERSON
admet-837	104	2	raabe admet & dmpk 8(3	ORG
admet-837	104	3	2020	DATE
admet-837	104	4	274	CARDINAL
admet-837	105	1	5	CARDINAL
admet-837	106	1	5	CARDINAL
admet-837	106	2	xa	ORG
admet-837	109	1	72,73	CARDINAL
admet-837	110	1	lennard-jones	ORG
admet-837	110	2	13,15,76,77	CARDINAL
admet-837	117	1	6	CARDINAL
admet-837	117	2	i. solv solv solv solv	PERSON
admet-837	117	3	rmsd1	PERSON
admet-837	118	1	w w	ORG
admet-837	120	1		GPE
admet-837	121	1		GPE
admet-837	122	1		GPE
admet-837	123	1		GPE
admet-837	124	1	6	CARDINAL
admet-837	125	1	two	CARDINAL
admet-837	127	1	lennard-jones	ORG
admet-837	128	1	2	CARDINAL
admet-837	129	1	63	CARDINAL
admet-837	134	1	79	CARDINAL
admet-837	134	2	80	CARDINAL
admet-837	134	3	81–85	CARDINAL
admet-837	135	1	simpli	GPE
admet-837	137	1	2016.1	CARDINAL
admet-837	137	2	2018.1	CARDINAL
admet-837	138	1	86	CARDINAL
admet-837	138	2	0.5	CARDINAL
admet-837	138	3	2.5	CARDINAL
admet-837	139	1	1	CARDINAL
admet-837	139	2	87	CARDINAL
admet-837	139	3	parrinello-rahman admet &	ORG
admet-837	139	4	2020	DATE
admet-837	139	5	274	CARDINAL
admet-837	139	6	279	CARDINAL
admet-837	140	1	88	CARDINAL
admet-837	140	2	5	CARDINAL
admet-837	141	1	4	CARDINAL
admet-837	141	2	1.2	CARDINAL
admet-837	141	3	0.12	CARDINAL
admet-837	142	1	lennard-jones interactions	ORG
admet-837	142	2	1.2	CARDINAL
admet-837	144	1	89	CARDINAL
admet-837	145	1	90	CARDINAL
admet-837	146	1	91	CARDINAL
admet-837	147	1	1-1-48	CARDINAL
admet-837	147	2	0.003	CARDINAL
admet-837	147	3	100	CARDINAL
admet-837	148	1	94	CARDINAL
admet-837	148	2	95	CARDINAL
admet-837	149	1	5	CARDINAL
admet-837	151	1	4e6	CARDINAL
admet-837	151	2	2e6	CARDINAL
admet-837	152	1	4	CARDINAL
admet-837	153	1	4e5	CARDINAL
admet-837	154	1	3 to 5	CARDINAL
admet-837	154	2	4e5	CARDINAL
admet-837	157	1	5	CARDINAL
admet-837	157	2	4e6	CARDINAL
admet-837	158	1	4e5	CARDINAL
admet-837	158	2	3.6e6	CARDINAL
admet-837	162	1	4e5	CARDINAL
admet-837	162	2	4.6e6	CARDINAL
admet-837	162	3	5.6e6	CARDINAL
admet-837	163	1	98	CARDINAL
admet-837	170	1	1	CARDINAL
admet-837	171	1	1	CARDINAL
admet-837	172	1	http://dx.doi.org/10.5599/admet.837 mecklenfeld	PERSON
admet-837	172	2	raabe admet & dmpk 8(3	ORG
admet-837	172	3	2020	DATE
admet-837	172	4	274	CARDINAL
admet-837	172	5	296 280	CARDINAL
admet-837	172	6	1	CARDINAL
admet-837	173	1	first	ORDINAL
admet-837	178	1	nb	ORG
admet-837	178	2	o	DATE
admet-837	179	1	nb	ORG
admet-837	180	1	ose	ORG
admet-837	186	1	21	CARDINAL
admet-837	186	2	42	CARDINAL
admet-837	188	1	2	CARDINAL
admet-837	188	2	ipolq-mod	PERSON
admet-837	189	1	ipolq-mod	PERSON
admet-837	190	1	2020	DATE
admet-837	190	2	274	CARDINAL
admet-837	190	3	281	CARDINAL
admet-837	190	4	2	CARDINAL
admet-837	191	1	ipolq-mod	PERSON
admet-837	192	1	mae	PERSON
admet-837	192	2	3	CARDINAL
admet-837	193	1	3 kj	QUANTITY
admet-837	193	2	ipolq-mod	PERSON
admet-837	194	1	1	CARDINAL
admet-837	194	2	3	CARDINAL
admet-837	196	1	mae	ORG
admet-837	197	1	ipolq-mod	PERSON
admet-837	198	1	ipolq-mod	PERSON
admet-837	198	2	ipolq-mod+lj	PERSON
admet-837	198	3	kj/mol 4.64 5.39	ORG
admet-837	198	4	5.49	CARDINAL
admet-837	198	5	2.39	CARDINAL
admet-837	198	6	2.43	CARDINAL
admet-837	198	7	mae	PERSON
admet-837	198	8	kj/mol 3.52 3.93	ORG
admet-837	198	9	4.00	CARDINAL
admet-837	198	10	1.77	CARDINAL
admet-837	198	11	1.79	CARDINAL
admet-837	198	12	0.9511 1.0452	CARDINAL
admet-837	198	13	1.0397	CARDINAL
admet-837	198	14	1.0083	CARDINAL
admet-837	198	15	1.0085	CARDINAL
admet-837	199	1	0.9350	MONEY
admet-837	199	2	0.9850	CARDINAL
admet-837	199	3	0.9848	CARDINAL
admet-837	199	4	3	CARDINAL
admet-837	200	1	ipolq-mod+lj	PERSON
admet-837	203	1	ipolq-mod+lj	PERSON
admet-837	203	2	ipolq-mod	PERSON
admet-837	204	1	ipolq-mod	PERSON
admet-837	205	1	ipolq-mod+lj	PERSON
admet-837	206	1	ipolq-mod	PERSON
admet-837	208	1	http://dx.doi.org/10.5599/admet.837 mecklenfeld	PERSON
admet-837	208	2	raabe admet & dmpk 8(3	ORG
admet-837	208	3	2020	DATE
admet-837	208	4	274	CARDINAL
admet-837	208	5	3	CARDINAL
admet-837	210	1	ipolq-mod	PERSON
admet-837	211	1	ipolq-mod	PERSON
admet-837	211	2	ipolq-mod+lj	PERSON
admet-837	212	1	101	CARDINAL
admet-837	213	1	101	CARDINAL
admet-837	213	2	ipolq-mod	PERSON
admet-837	214	1	4	CARDINAL
admet-837	214	2	102–131	CARDINAL
admet-837	215	1	4	CARDINAL
admet-837	215	2	mae	ORG
admet-837	216	1	ipolq-mod+lj	PERSON
admet-837	217	1	5	CARDINAL
admet-837	217	2	three	CARDINAL
admet-837	218	1	ipolq-mod	PERSON
admet-837	218	2	80 °	QUANTITY
admet-837	218	3	-10 °	PRODUCT
admet-837	220	1	ipolq-mod+lj	PERSON
admet-837	222	1	2020	DATE
admet-837	222	2	274	CARDINAL
admet-837	222	3	283	CARDINAL
admet-837	222	4	4	CARDINAL
admet-837	222	5	102–131	CARDINAL
admet-837	223	1	ipolq-mod	PERSON
admet-837	223	2	4	CARDINAL
admet-837	225	1	mae	ORG
admet-837	226	1	ipolq-mod	PERSON
admet-837	227	1	ipolq-mod	PERSON
admet-837	227	2	ipolq-mod+lj	PERSON
admet-837	227	3	3 29.80 42.55	CARDINAL
admet-837	227	4	43.27	CARDINAL
admet-837	227	5	26.15	CARDINAL
admet-837	227	6	25.66	CARDINAL
admet-837	227	7	3 22.51 33.78	CARDINAL
admet-837	227	8	34.56	CARDINAL
admet-837	227	9	19.20	CARDINAL
admet-837	227	10	18.80	CARDINAL
admet-837	227	11	0.9970 0.9938	PERSON
admet-837	227	12	1.0036	CARDINAL
admet-837	227	13	1.0168	CARDINAL
admet-837	227	14	1.0266	CARDINAL
admet-837	227	15	0.9941	CARDINAL
admet-837	227	16	0.9979	CARDINAL
admet-837	227	17	5	CARDINAL
admet-837	229	1	ipolq-mod	PERSON
admet-837	230	1	ipolq-mod	PERSON
admet-837	230	2	ipolq-mod+lj	PERSON
admet-837	231	1	http://dx.doi.org/10.5599/admet.837 mecklenfeld	PERSON
admet-837	231	2	raabe admet & dmpk 8(3	ORG
admet-837	231	3	2020	DATE
admet-837	231	4	274	CARDINAL
admet-837	231	5	6	CARDINAL
admet-837	232	1	99	CARDINAL
admet-837	233	1	6	CARDINAL
admet-837	233	2	99	CARDINAL
admet-837	234	1	ipolq-mod	PERSON
admet-837	235	1	mae	PERSON
admet-837	235	2	5	CARDINAL
admet-837	236	1	6	CARDINAL
admet-837	236	2	5	CARDINAL
admet-837	236	3	mae	PERSON
admet-837	236	4	3	CARDINAL
admet-837	237	1	ipolq-mod	PERSON
admet-837	237	2	5	CARDINAL
admet-837	239	1	mae	ORG
admet-837	240	1	ipolq-mod	PERSON
admet-837	241	1	ipolq-mod	PERSON
admet-837	241	2	ipolq-mod+lj	PERSON
admet-837	241	3	kj	ORG
admet-837	241	4	3.30 3.96	CARDINAL
admet-837	241	5	4.07	CARDINAL
admet-837	241	6	3.14	CARDINAL
admet-837	241	7	3.09	CARDINAL
admet-837	241	8	mae	PERSON
admet-837	241	9	kj/mol 2.56 3.14	ORG
admet-837	241	10	3.22	CARDINAL
admet-837	241	11	2.55	CARDINAL
admet-837	241	12	2.50	CARDINAL
admet-837	241	13	0.9192 0.9801	PERSON
admet-837	241	14	0.9805	CARDINAL
admet-837	241	15	0.9701	CARDINAL
admet-837	241	16	0.9706	CARDINAL
admet-837	241	17	7	CARDINAL
admet-837	248	1	2020	DATE
admet-837	248	2	274	CARDINAL
admet-837	248	3	285	CARDINAL
admet-837	248	4	7	CARDINAL
admet-837	250	1	ipolq-mod	PERSON
admet-837	251	1	ipolq-mod	PERSON
admet-837	251	2	ipolq-mod+lj	PERSON
admet-837	252	1	ipolq-mod	PERSON
admet-837	253	1	∆rmsdgaff	CARDINAL
admet-837	253	2	1.34	CARDINAL
admet-837	253	3	∆rmsdgaff	DATE
admet-837	253	4	ipolq-mod	PERSON
admet-837	253	5	-0.75 kj/mol	PERSON
admet-837	256	1	phenacetin	PERSON
admet-837	257	1	42	CARDINAL
admet-837	257	2	237	CARDINAL
admet-837	258	1	1	CARDINAL
admet-837	259	1	132	CARDINAL
admet-837	259	2	8	CARDINAL
admet-837	259	3	http://dx.doi.org/10.5599/admet.837 mecklenfeld	PERSON
admet-837	259	4	raabe admet & dmpk 8(3	ORG
admet-837	259	5	2020	DATE
admet-837	259	6	274	CARDINAL
admet-837	259	7	8	CARDINAL
admet-837	261	1	132	CARDINAL
admet-837	262	1	ipolq-mod+lj	PERSON
admet-837	263	1	phenacetin	PERSON
admet-837	264	1	ipolq-mod	PERSON
admet-837	265	1	8	CARDINAL
admet-837	266	1	6	CARDINAL
admet-837	266	2	mae	PERSON
admet-837	267	1	ipolq-mod+lj	PERSON
admet-837	268	1	6	CARDINAL
admet-837	270	1	mae	ORG
admet-837	272	1	mae	PERSON
admet-837	273	1	ipolq-mod+lj	PERSON
admet-837	273	2	6.14	CARDINAL
admet-837	273	3	2.98	CARDINAL
admet-837	273	4	2.28	CARDINAL
admet-837	273	5	2.26	CARDINAL
admet-837	273	6	11.53	CARDINAL
admet-837	273	7	2.91	CARDINAL
admet-837	273	8	2.03	CARDINAL
admet-837	273	9	1.89	CARDINAL
admet-837	273	10	phenacetin	PERSON
admet-837	273	11	1.92	CARDINAL
admet-837	273	12	3.27 2.24	CARDINAL
admet-837	273	13	2.09 0.51	CARDINAL
admet-837	273	14	mae	PERSON
admet-837	273	15	3.41	CARDINAL
admet-837	273	16	2.40	CARDINAL
admet-837	273	17	1.74	CARDINAL
admet-837	273	18	1.72	CARDINAL
admet-837	273	19	6.78	CARDINAL
admet-837	273	20	2.45	CARDINAL
admet-837	273	21	1.67	CARDINAL
admet-837	273	22	1.55	CARDINAL
admet-837	273	23	1.55 2.49	CARDINAL
admet-837	273	24	2.66 1.66	CARDINAL
admet-837	273	25	1.80 0.45	CARDINAL
admet-837	273	26	0.5550	CARDINAL
admet-837	273	27	1.1032	CARDINAL
admet-837	273	28	1.2512	CARDINAL
admet-837	273	29	1.2311	CARDINAL
admet-837	273	30	0.2358	CARDINAL
admet-837	273	31	0.6859	CARDINAL
admet-837	273	32	0.8286	CARDINAL
admet-837	273	33	0.8183	CARDINAL
admet-837	273	34	between 24 63 %	PERCENT
admet-837	273	35	approximately 44 %	PERCENT
admet-837	274	1	about 42 %	PERCENT
admet-837	275	1	only 5 %	PERCENT
admet-837	277	1	2020	DATE
admet-837	277	2	274	CARDINAL
admet-837	277	3	287	CARDINAL
admet-837	277	4	100	CARDINAL
admet-837	278	1	9	CARDINAL
admet-837	279	1	9	CARDINAL
admet-837	281	1	7	CARDINAL
admet-837	281	2	7	CARDINAL
admet-837	283	1	mae	ORG
admet-837	284	1	ipolq-mod	PERSON
admet-837	285	1	ipolq-mod	PERSON
admet-837	285	2	ipolq-mod+lj	PERSON
admet-837	285	3	3 39.06 47.85	CARDINAL
admet-837	285	4	49.08	CARDINAL
admet-837	285	5	24.93	CARDINAL
admet-837	285	6	22.89	CARDINAL
admet-837	285	7	3 23.47 31.71	CARDINAL
admet-837	285	8	32.04	CARDINAL
admet-837	285	9	17.84	CARDINAL
admet-837	285	10	16.60	CARDINAL
admet-837	285	11	1.002 0.9977	CARDINAL
admet-837	285	12	1.0041	CARDINAL
admet-837	285	13	1.0132	CARDINAL
admet-837	285	14	1.0193	CARDINAL
admet-837	285	15	0.9766	CARDINAL
admet-837	285	16	0.9954	CARDINAL
admet-837	285	17	0.9939	CARDINAL
admet-837	285	18	7	CARDINAL
admet-837	285	19	close to	CARDINAL
admet-837	285	20	1	CARDINAL
admet-837	286	1	approximately 41 % and 48 %	PERCENT
admet-837	286	2	ipolq-mod	PERSON
admet-837	286	3	4	CARDINAL
admet-837	287	1	10	CARDINAL
admet-837	288	1	ipolq-mod	PERSON
admet-837	290	1	ipolq-mod	PERSON
admet-837	290	2	70 °	QUANTITY
admet-837	291	1	http://dx.doi.org/10.5599/admet.837 mecklenfeld	PERSON
admet-837	291	2	raabe admet & dmpk 8(3	ORG
admet-837	291	3	2020	DATE
admet-837	291	4	274	CARDINAL
admet-837	291	5	288	PRODUCT
admet-837	291	6	10	CARDINAL
admet-837	294	1	ipolq-mod	PERSON
admet-837	295	1	ipolq-mod	PERSON
admet-837	295	2	ipolq-mod+lj	PERSON
admet-837	300	1	ipolq-mod	PERSON
admet-837	306	1	four	CARDINAL
admet-837	306	2	237	CARDINAL
admet-837	307	1	around 44 %	PERCENT
admet-837	309	1	2020	DATE
admet-837	309	2	274	CARDINAL
admet-837	309	3	289	CARDINAL
admet-837	309	4	andreas mecklenfeld	PERSON
admet-837	309	5	georg-christoph-lichtenberg	ORG
admet-837	309	6	saxony	GPE
admet-837	309	7	germany	GPE
admet-837	310	1	north-german	NORP
admet-837	313	1	1	CARDINAL
admet-837	313	2	d. j. grant	PERSON
admet-837	313	3	h. g. brittain	PERSON
admet-837	314	1	biopharmaceutics	ORG
admet-837	315	1	p. augustijns	PERSON
admet-837	315	2	m. e. brewster	PERSON
admet-837	315	3	new york	GPE
admet-837	315	4	ny	GPE
admet-837	315	5	usa 2007	DATE
admet-837	316	1	2	CARDINAL
admet-837	316	2	s. liu	PERSON
admet-837	316	3	s. cao	PERSON
admet-837	316	4	k. hoang	PERSON
admet-837	316	5	k. l. young	PERSON
admet-837	316	6	a. s. paluch	PERSON
admet-837	316	7	d. l. mobley	PERSON
admet-837	317	1	md	GPE
admet-837	319	1	12	CARDINAL
admet-837	319	2	4	CARDINAL
admet-837	319	3	2016) 1930–1941	DATE
admet-837	320	1	3	CARDINAL
admet-837	321	1	c. chipot	PERSON
admet-837	321	2	a. pohorille	PERSON
admet-837	321	3	springer-verlag berlin heidelberg	ORG
admet-837	321	4	berlin	GPE
admet-837	321	5	heidelberg	GPE
admet-837	321	6	germany	GPE
admet-837	321	7	2007	DATE
admet-837	322	1	4	CARDINAL
admet-837	322	2	a. mecklenfeld	PERSON
admet-837	322	3	g. raabe	PERSON
admet-837	326	1	115	CARDINAL
admet-837	326	2	2017	CARDINAL
admet-837	326	3	1322–1334	DATE
admet-837	327	1	5	CARDINAL
admet-837	327	2	j. p. m. jambeck	PERSON
admet-837	327	3	f. mocci	PERSON
admet-837	327	4	a. p. lyubartsev	PERSON
admet-837	327	5	a. laaksonen	PERSON
admet-837	329	1	j. comput	PERSON
admet-837	331	1	34	CARDINAL
admet-837	331	2	3	CARDINAL
admet-837	331	3	187–197	CARDINAL
admet-837	332	1	6	CARDINAL
admet-837	332	2	a. mecklenfeld	PERSON
admet-837	332	3	g. raabe	PERSON
admet-837	332	4	ipolq-mod	PERSON
admet-837	333	1	j. chem	ORG
admet-837	335	1	13 no. 12	CARDINAL
admet-837	335	2	6274	DATE
admet-837	336	1	7	CARDINAL
admet-837	336	2	a. nicholls	PERSON
admet-837	336	3	d. l. mobley	PERSON
admet-837	336	4	j. p. guthrie	PERSON
admet-837	336	5	j. d. chodera	PERSON
admet-837	336	6	c. i. bayly	PERSON
admet-837	336	7	m. d. cooper	PERSON
admet-837	336	8	s. pande	PERSON
admet-837	338	1	j. med.chem	PERSON
admet-837	339	1	51	CARDINAL
admet-837	340	1	4 (2008	DATE
admet-837	341	1	769–779	CARDINAL
admet-837	342	1	8	CARDINAL
admet-837	342	2	j. p. guthrie	PERSON
admet-837	344	1	j. phys	PERSON
admet-837	346	1	113	CARDINAL
admet-837	346	2	2009	DATE
admet-837	346	3	4501–4507	CARDINAL
admet-837	347	1	9	CARDINAL
admet-837	347	2	m. t. geballe	PERSON
admet-837	347	3	a. g. skillman	PERSON
admet-837	347	4	a. nicholls	PERSON
admet-837	347	5	j. p. guthrie	PERSON
admet-837	347	6	j. taylor	PERSON
admet-837	348	1	sampl2	ORG
admet-837	349	1	j. comput	PERSON
admet-837	350	1	24	CARDINAL
admet-837	351	1	4 259–279	CARDINAL
admet-837	352	1	10	CARDINAL
admet-837	352	2	d. l. mobley	PERSON
admet-837	352	3	k. l. wymer	PERSON
admet-837	352	4	n. m. lim	PERSON
admet-837	352	5	j. p. guthrie	PERSON
admet-837	353	1	sampl4	GPE
admet-837	356	1	135–150	CARDINAL
admet-837	357	1	11	CARDINAL
admet-837	357	2	h. s. muddana	PERSON
admet-837	357	3	n. v. sapra	PERSON
admet-837	357	4	a. t. fenley	PERSON
admet-837	357	5	m. k. gilson	PERSON
admet-837	358	1	sampl4	PERSON
admet-837	359	1	j. comput	PERSON
admet-837	360	1	28	CARDINAL
admet-837	361	1	2014	DATE
admet-837	361	2	277–287	CARDINAL
admet-837	362	1	12	CARDINAL
admet-837	362	2	r. c. rizzo	PERSON
admet-837	362	3	t. aynechi	PERSON
admet-837	362	4	d. a. case	PERSON
admet-837	362	5	i. d. kuntz	PERSON
admet-837	364	1	j. chem	PERSON
admet-837	366	1	2 no. 1	CARDINAL
admet-837	367	1	128–139	CARDINAL
admet-837	368	1	13	CARDINAL
admet-837	368	2	c. j. fennell	PERSON
admet-837	368	3	k. l. wymer	PERSON
admet-837	368	4	d. l. mobley	PERSON
admet-837	370	1	j. phys	PERSON
admet-837	372	1	118	CARDINAL
admet-837	372	2	24	CARDINAL
admet-837	372	3	2014) 6438– 6446	DATE
admet-837	373	1	14	CARDINAL
admet-837	373	2	a. ahmed	PERSON
admet-837	373	3	s. i. sandler	PERSON
admet-837	375	1	j. chem	ORG
admet-837	377	1	9 no. 6	CARDINAL
admet-837	377	2	2774–2785	CARDINAL
admet-837	378	1	15	CARDINAL
admet-837	378	2	j. p. m. jämbeck, a. p. lyubartsev	PERSON
admet-837	379	1	the general amber force	ORG
admet-837	380	1	j. phys	PERSON
admet-837	382	1	118	CARDINAL
admet-837	382	2	3793–3804	CARDINAL
admet-837	383	1	16	CARDINAL
admet-837	383	2	j. wang	PERSON
admet-837	383	3	r. m. wolf	PERSON
admet-837	383	4	j. w. caldwell	PERSON
admet-837	383	5	p. a. kollman	PERSON
admet-837	383	6	d. a.	PERSON
admet-837	385	1	j. comput	PERSON
admet-837	387	1	25	CARDINAL
admet-837	387	2	1157–1174	CARDINAL
admet-837	388	1	17	CARDINAL
admet-837	388	2	w. l. jorgensen	PERSON
admet-837	388	3	d. s. maxwell	PERSON
admet-837	388	4	j. tirado-rives	PERSON
admet-837	390	1	j. am	PERSON
admet-837	393	1	118	CARDINAL
admet-837	393	2	45	CARDINAL
admet-837	393	3	11225–11236	CARDINAL
admet-837	394	1	18	CARDINAL
admet-837	394	2	k. vanommeslaeghe	PERSON
admet-837	394	3	e. hatcher	PERSON
admet-837	394	4	c. acharya	PERSON
admet-837	394	5	s. kundu	PERSON
admet-837	394	6	s. zhong	PERSON
admet-837	394	7	j. shim	PERSON
admet-837	394	8	e. darian	PERSON
admet-837	394	9	o. guvench	PERSON
admet-837	394	10	p. lopes	PERSON
admet-837	394	11	i. vorobyov	PERSON
admet-837	394	12	a. d. mackerell	PERSON
admet-837	394	13	jr.	PERSON
admet-837	394	14	charmm general	ORG
admet-837	394	15	http://dx.doi.org/10.5599/admet.837 mecklenfeld	PERSON
admet-837	394	16	raabe admet & dmpk 8(3	ORG
admet-837	394	17	2020	DATE
admet-837	394	18	274	CARDINAL
admet-837	395	1	j. comput	PERSON
admet-837	397	1	31	CARDINAL
admet-837	397	2	4	CARDINAL
admet-837	397	3	2010	DATE
admet-837	398	1	671–690	CARDINAL
admet-837	399	1	19	CARDINAL
admet-837	399	2	a. k. rappe	PERSON
admet-837	399	3	w. a. goddard	PERSON
admet-837	401	1	j. phys	PERSON
admet-837	403	1	95	CARDINAL
admet-837	404	1	3358–3363	CARDINAL
admet-837	405	1	20	CARDINAL
admet-837	405	2	s. w. rick	PERSON
admet-837	405	3	s. j. stuart	PERSON
admet-837	405	4	b. j. berne	PERSON
admet-837	407	1	j. chem	PERSON
admet-837	409	1	101	CARDINAL
admet-837	409	2	6141–6156	CARDINAL
admet-837	410	1	21	CARDINAL
admet-837	410	2	j. l. banks	PERSON
admet-837	410	3	g. a. kaminski	PERSON
admet-837	410	4	r. zhou	PERSON
admet-837	410	5	d. t. mainz	PERSON
admet-837	410	6	b. j. berne	PERSON
admet-837	410	7	r. a. friesner	PERSON
admet-837	411	1	ab initio	ORG
admet-837	412	1	i.	PERSON
admet-837	413	1	j. chem	ORG
admet-837	415	1	110	CARDINAL
admet-837	415	2	2	CARDINAL
admet-837	415	3	1999	DATE
admet-837	415	4	741–754	DATE
admet-837	416	1	22	CARDINAL
admet-837	416	2	s. patel	PERSON
admet-837	416	3	c. l. brooks	PERSON
admet-837	417	1	j. comput	PERSON
admet-837	419	1	25	CARDINAL
admet-837	419	2	1 (2004	DATE
admet-837	419	3	1–15	CARDINAL
admet-837	420	1	23	CARDINAL
admet-837	420	2	s. patel	PERSON
admet-837	420	3	a. d. mackerell	PERSON
admet-837	420	4	c. l. brooks	PERSON
admet-837	421	1	j. comput	PERSON
admet-837	423	1	25	CARDINAL
admet-837	423	2	1504–1514	CARDINAL
admet-837	424	1	24	CARDINAL
admet-837	424	2	s. patel	PERSON
admet-837	424	3	c. l. brooks	PERSON
admet-837	427	1	32 3-4	CARDINAL
admet-837	427	2	231–249	CARDINAL
admet-837	428	1	25	CARDINAL
admet-837	430	1	j. chem	ORG
admet-837	432	1	119	CARDINAL
admet-837	432	2	2003	DATE
admet-837	432	3	3025–3039	DATE
admet-837	433	1	26	CARDINAL
admet-837	433	2	j. a. lemkul	PERSON
admet-837	433	3	j. huang	PERSON
admet-837	433	4	b. roux	PERSON
admet-837	433	5	a. d. mackerell	PERSON
admet-837	437	1	116 no. 9	CARDINAL
admet-837	437	2	2016	DATE
admet-837	437	3	4983–5013	CARDINAL
admet-837	438	1	27	CARDINAL
admet-837	438	2	e. m. lopes	PERSON
admet-837	438	3	j. huang	PERSON
admet-837	438	4	j. shim	PERSON
admet-837	438	5	y. luo	PERSON
admet-837	438	6	h. li	PERSON
admet-837	438	7	b. roux	PERSON
admet-837	438	8	a. d. mackerell	PERSON
admet-837	438	9	jr.	PERSON
admet-837	439	1	j. chem	ORG
admet-837	441	1	9 no. 12	CARDINAL
admet-837	441	2	2013	DATE
admet-837	441	3	5430	CARDINAL
admet-837	441	4	5449	DATE
admet-837	442	1	28	CARDINAL
admet-837	442	2	z. xia	PERSON
admet-837	442	3	j. zhang	PERSON
admet-837	442	4	r. best	PERSON
admet-837	442	5	c. wu	PERSON
admet-837	442	6	j. w.	PERSON
admet-837	442	7	p. ren	PERSON
admet-837	444	1	j. chem	PERSON
admet-837	446	1	9 no. 9	CARDINAL
admet-837	446	2	4046–4063	CARDINAL
admet-837	447	1	29	CARDINAL
admet-837	447	2	n. a. mohamed	PERSON
admet-837	447	3	r. t. bradshaw	PERSON
admet-837	447	4	j. w. essex	PERSON
admet-837	449	1	j. comput	PERSON
admet-837	451	1	37	CARDINAL
admet-837	451	2	32	CARDINAL
admet-837	451	3	2016) 2749–2758	DATE
admet-837	452	1	30	CARDINAL
admet-837	452	2	j. w.	PERSON
admet-837	452	3	c. wu	PERSON
admet-837	452	4	p. ren	PERSON
admet-837	452	5	s. pande	PERSON
admet-837	452	6	j. d. chodera	PERSON
admet-837	452	7	m. j. schnieders	PERSON
admet-837	452	8	i. haque	PERSON
admet-837	452	9	d. l. mobley	PERSON
admet-837	452	10	d. s. lambrecht	PERSON
admet-837	452	11	r. a. distasio	PERSON
admet-837	452	12	m. head-gordon	PERSON
admet-837	452	13	g. n. i. clark	PERSON
admet-837	452	14	m. e. johnson	PERSON
admet-837	452	15	t. head-gordon	PERSON
admet-837	454	1	j. phys	PERSON
admet-837	456	1	114	CARDINAL
admet-837	456	2	8 (2010	DATE
admet-837	456	3	2549–2564	CARDINAL
admet-837	457	1	31	CARDINAL
admet-837	457	2	j. a. lemkul	PERSON
admet-837	457	3	d. van der	PERSON
admet-837	457	4	a. d. mackerell	PERSON
admet-837	457	5	jr.	PERSON
admet-837	458	1	j. comput	PERSON
admet-837	460	1	36	CARDINAL
admet-837	460	2	1473–1479	CARDINAL
admet-837	461	1	32	CARDINAL
admet-837	461	2	d. s. cerutti	PERSON
admet-837	461	3	j. e. rice	PERSON
admet-837	461	4	w. c. swope	PERSON
admet-837	461	5	d. a.	PERSON
admet-837	463	1	j. phys	PERSON
admet-837	465	1	117	CARDINAL
admet-837	465	2	8 (2013	DATE
admet-837	465	3	2328–2338	CARDINAL
admet-837	466	1	33	CARDINAL
admet-837	466	2	c. i. bayly	PERSON
admet-837	466	3	p. cieplak	PERSON
admet-837	466	4	w. cornell	PERSON
admet-837	466	5	p. a. kollman	PERSON
admet-837	468	1	j. phys	PERSON
admet-837	470	1	97	CARDINAL
admet-837	470	2	1993	DATE
admet-837	470	3	10269–10280	DATE
admet-837	471	1	34	CARDINAL
admet-837	471	2	r. s. d. meine	PERSON
admet-837	472	1	2	CARDINAL
admet-837	472	2	inhibitoren der proteinkinase	PERSON
admet-837	472	3	dyrk1a	GPE
admet-837	474	1	technische universität braunschweig	ORG
admet-837	474	2	braunschweig	GPE
admet-837	474	3	germany	GPE
admet-837	474	4	2018	DATE
admet-837	475	1	35	CARDINAL
admet-837	475	2	w. l. jorgensen	PERSON
admet-837	475	3	j. chandrasekhar	PERSON
admet-837	475	4	j. d. madura	PERSON
admet-837	475	5	r. w. impey	PERSON
admet-837	475	6	m. l. klein	PERSON
admet-837	477	1	j. chem	PERSON
admet-837	479	1	79	CARDINAL
admet-837	479	2	2	CARDINAL
admet-837	479	3	1983	DATE
admet-837	479	4	926–926	CARDINAL
admet-837	480	1	36	CARDINAL
admet-837	480	2	j. l. f. abascal	PERSON
admet-837	480	3	c. vega	PERSON
admet-837	482	1	j. chem	PERSON
admet-837	484	1	123	CARDINAL
admet-837	484	2	23 (2005	DATE
admet-837	485	1	37	CARDINAL
admet-837	485	2	j. wang	PERSON
admet-837	485	3	w. wang	PERSON
admet-837	485	4	p. a. kollman	PERSON
admet-837	485	5	d. a.	PERSON
admet-837	487	1	j. am	PERSON
admet-837	489	1	222	CARDINAL
admet-837	489	2	2001	DATE
admet-837	491	1	38	CARDINAL
admet-837	491	2	d. a. case	PERSON
admet-837	491	3	j. t. berryman	PERSON
admet-837	491	4	r. m. betz	PERSON
admet-837	491	5	d. s. cerutti	PERSON
admet-837	491	6	cheatham	GPE
admet-837	491	7	t. e.	PERSON
admet-837	491	8	t. a. darden	PERSON
admet-837	491	9	r. e. duke	PERSON
admet-837	491	10	t. j. giese	PERSON
admet-837	491	11	h. gohlke	PERSON
admet-837	491	12	a. w. gotz	PERSON
admet-837	491	13	n. homeyer	PERSON
admet-837	491	14	s. izadi	PERSON
admet-837	491	15	p. a. janowski	PERSON
admet-837	491	16	j. w. kaus	PERSON
admet-837	491	17	a. kovalenko	PERSON
admet-837	491	18	t. lee	PERSON
admet-837	491	19	s. admet & dmpk 8(3	ORG
admet-837	491	20	2020	DATE
admet-837	491	21	274	CARDINAL
admet-837	491	22	291	CARDINAL
admet-837	491	23	p. li	PERSON
admet-837	491	24	t. luchko	PERSON
admet-837	491	25	r. luo	PERSON
admet-837	491	26	b. d. madej	PERSON
admet-837	491	27	k. m. merz	PERSON
admet-837	491	28	g. monard	PERSON
admet-837	491	29	h. needham	PERSON
admet-837	491	30	h. nguyen	PERSON
admet-837	491	31	h. t. nguyen	PERSON
admet-837	491	32	i. omelyan	PERSON
admet-837	491	33	a. onufriev	PERSON
admet-837	491	34	d. r. roe	PERSON
admet-837	491	35	a. e. roitberg	PERSON
admet-837	491	36	r. salomon-ferrer	PERSON
admet-837	491	37	w. smith	PERSON
admet-837	491	38	j. swails	PERSON
admet-837	491	39	r. c. walker	PERSON
admet-837	491	40	j. wang	PERSON
admet-837	491	41	r. m. wolf	PERSON
admet-837	491	42	x. wu	PERSON
admet-837	491	43	d. m. york	PERSON
admet-837	491	44	a. kollman	PERSON
admet-837	492	1	amber, university of california	ORG
admet-837	492	2	san francisco	GPE
admet-837	492	3	2015	DATE
admet-837	493	1	39	CARDINAL
admet-837	493	2	m. j. abraham	PERSON
admet-837	493	3	t. murtola	ORG
admet-837	493	4	r. schulz	PERSON
admet-837	493	5	s. páll	PERSON
admet-837	493	6	j. c. smith	PERSON
admet-837	493	7	b. hess	PERSON
admet-837	493	8	e. lindahl	PERSON
admet-837	494	1	gromacs	PERSON
admet-837	495	1	1-2	MONEY
admet-837	495	2	19–25	CARDINAL
admet-837	496	1	40	CARDINAL
admet-837	496	2	h. j. c. berendsen	PERSON
admet-837	496	3	d. van der	PERSON
admet-837	496	4	r. van drunen	PERSON
admet-837	497	1	gromacs	PERSON
admet-837	500	1	91 1-3	CARDINAL
admet-837	500	2	43–56	DATE
admet-837	501	1	41	CARDINAL
admet-837	501	2	b. hess	PERSON
admet-837	501	3	c. kutzner	PERSON
admet-837	501	4	d. van der	PERSON
admet-837	501	5	e. lindahl	PERSON
admet-837	501	6	gromacs 4	PERSON
admet-837	502	1	j. chem	PERSON
admet-837	504	1	4 no. 3 (2008	CARDINAL
admet-837	504	2	435–447	CARDINAL
admet-837	505	1	42	CARDINAL
admet-837	505	2	e. lindahl	PERSON
admet-837	505	3	b. hess	PERSON
admet-837	505	4	d. van der	PERSON
admet-837	506	1	gromacs 3.0	PERSON
admet-837	507	1	j. mol.	PERSON
admet-837	508	1	7 no. 8 (2001	CARDINAL
admet-837	509	1	306–317	CARDINAL
admet-837	510	1	43	CARDINAL
admet-837	510	2	s. páll	PERSON
admet-837	510	3	m. j. abraham	PERSON
admet-837	510	4	c. kutzner	PERSON
admet-837	510	5	b. hess	PERSON
admet-837	510	6	e. lindahl	PERSON
admet-837	511	1	s. markidis	PERSON
admet-837	511	2	e. laure	PERSON
admet-837	511	3	8759	DATE
admet-837	511	4	2015 3–27	DATE
admet-837	512	1	44	CARDINAL
admet-837	512	2	s. pronk	PERSON
admet-837	512	3	s. páll	PERSON
admet-837	512	4	r. schulz	PERSON
admet-837	512	5	p. larsson	PERSON
admet-837	512	6	p. bjelkmar	PERSON
admet-837	512	7	r. apostolov	PERSON
admet-837	512	8	m. r. shirts	PERSON
admet-837	512	9	j. c. smith	PERSON
admet-837	512	10	m. kasson	PERSON
admet-837	512	11	d. van der	PERSON
admet-837	512	12	b. hess	PERSON
admet-837	512	13	e. lindahl	PERSON
admet-837	513	1	gromacs 4.5	PERSON
admet-837	514	1	29	CARDINAL
admet-837	514	2	845–854	DATE
admet-837	515	1	45	CARDINAL
admet-837	515	2	d. van der	PERSON
admet-837	515	3	e. lindahl	PERSON
admet-837	515	4	b. hess	PERSON
admet-837	515	5	g. groenhof	PERSON
admet-837	515	6	a. e. mark	PERSON
admet-837	515	7	berendsen	GPE
admet-837	515	8	herman j. c. gromacs:	PERSON
admet-837	516	1	j. comput	PERSON
admet-837	518	1	26	CARDINAL
admet-837	519	1	16 (2005	DATE
admet-837	519	2	1701–1718	DATE
admet-837	520	1	46	CARDINAL
admet-837	520	2	a. w. sousa da silva	PERSON
admet-837	520	3	w. f. vranken	PERSON
admet-837	522	1	bmc research	ORG
admet-837	522	2	5	CARDINAL
admet-837	522	3	2012) 367–367	DATE
admet-837	523	1	47	CARDINAL
admet-837	523	2	m. j. frisch	PERSON
admet-837	523	3	g. w. trucks	PERSON
admet-837	523	4	h. b. schlegel	PERSON
admet-837	523	5	g. e. scuseria	PERSON
admet-837	523	6	m. a. robb	PERSON
admet-837	523	7	j. r. cheeseman	PERSON
admet-837	523	8	g. scalmani	PERSON
admet-837	523	9	v. barone	PERSON
admet-837	523	10	b. mennucci	PERSON
admet-837	523	11	g. a. petersson	PERSON
admet-837	523	12	h. nakatsuji	PERSON
admet-837	523	13	m. caricato	PERSON
admet-837	523	14	x. li	PERSON
admet-837	523	15	h. p. hratchian	PERSON
admet-837	523	16	a. f. izmaylov	PERSON
admet-837	523	17	j. bloino	GPE
admet-837	523	18	g. zheng	PERSON
admet-837	523	19	j. l. sonnenberg	PERSON
admet-837	523	20	m. hada	PERSON
admet-837	523	21	m. ehara	PERSON
admet-837	523	22	k. toyota	PERSON
admet-837	523	23	r. fukuda	PERSON
admet-837	523	24	j. hasegawa	PERSON
admet-837	523	25	m. ishida	PERSON
admet-837	523	26	t. nakajima	GPE
admet-837	523	27	y. honda	PERSON
admet-837	523	28	o. kitao	PERSON
admet-837	523	29	h. nakai	PERSON
admet-837	523	30	t. vreven	PERSON
admet-837	523	31	montgomery	GPE
admet-837	523	32	j. a., jr.	PERSON
admet-837	523	33	j. e. peralta	PERSON
admet-837	523	34	f. ogliaro	PERSON
admet-837	523	35	m. bearpark	PERSON
admet-837	523	36	j. j. heyd	PERSON
admet-837	523	37	e. brothers	PERSON
admet-837	523	38	k. n. kudin	PERSON
admet-837	523	39	n. staroverov	PERSON
admet-837	523	40	r. kobayashi	PERSON
admet-837	523	41	j. normand	PERSON
admet-837	523	42	k. raghavachari	PERSON
admet-837	523	43	a. rendell	PERSON
admet-837	523	44	j. c. burant	PERSON
admet-837	523	45	s. s. iyengar	PERSON
admet-837	523	46	j. tomasi	PERSON
admet-837	523	47	m. cossi	PERSON
admet-837	523	48	n. rega	PERSON
admet-837	523	49	j. m. millam	PERSON
admet-837	523	50	m. klene	PERSON
admet-837	523	51	j. e. knox	PERSON
admet-837	523	52	j. b. cross	PERSON
admet-837	523	53	bakken	GPE
admet-837	523	54	c. adamo	PERSON
admet-837	523	55	j. jaramillo	PERSON
admet-837	523	56	r. gomperts	PERSON
admet-837	523	57	r. e. stratmann	PERSON
admet-837	523	58	a. j. austin	PERSON
admet-837	523	59	r. cammi	PERSON
admet-837	523	60	c. pomelli	PERSON
admet-837	523	61	j. w.	PERSON
admet-837	523	62	r. l. martin	PERSON
admet-837	523	63	k. morokuma	PERSON
admet-837	523	64	v. g. zakrzewski	PERSON
admet-837	523	65	g. a. voth	PERSON
admet-837	523	66	p. salvador	GPE
admet-837	523	67	j. j. dannenberg	PERSON
admet-837	523	68	s. dapprich	PERSON
admet-837	523	69	a. d. daniels	PERSON
admet-837	523	70	ö. farkas	PERSON
admet-837	523	71	j. b. foresman	PERSON
admet-837	523	72	j. v. ortiz	PERSON
admet-837	523	73	j. cioslowski	PERSON
admet-837	523	74	d. j. fox.	PERSON
admet-837	524	1	gaussian, inc.	ORG
admet-837	524	2	wallingford ct 2009	GPE
admet-837	525	1	48	CARDINAL
admet-837	525	2	r. ditchfield	PERSON
admet-837	529	1	j. chem	ORG
admet-837	531	1	54	CARDINAL
admet-837	531	2	2	CARDINAL
admet-837	531	3	1971	DATE
admet-837	532	1	724–724	CARDINAL
admet-837	533	1	49	CARDINAL
admet-837	533	2	w. j. hehre	PERSON
admet-837	537	1	j. chem	ORG
admet-837	539	1	56	CARDINAL
admet-837	539	2	5	CARDINAL
admet-837	539	3	1972	DATE
admet-837	539	4	2257–2257	CARDINAL
admet-837	540	1	50	CARDINAL
admet-837	540	2	j.a.	GPE
admet-837	544	1	28	CARDINAL
admet-837	545	1	3 (1973	DATE
admet-837	546	1	213–222	DATE
admet-837	547	1	51	CARDINAL
admet-837	547	2	c. hariharan	PERSON
admet-837	547	3	j. a. pople	PERSON
admet-837	549	1	27	CARDINAL
admet-837	549	2	209–214	DATE
admet-837	550	1	52	CARDINAL
admet-837	550	2	m. s. gordon	PERSON
admet-837	552	1	76	CARDINAL
admet-837	552	2	1	CARDINAL
admet-837	552	3	1980	DATE
admet-837	553	1	163–168	CARDINAL
admet-837	554	1	53	CARDINAL
admet-837	554	2	m. m.	PERSON
admet-837	554	3	w. j. pietro	PERSON
admet-837	554	4	w. j. hehre	PERSON
admet-837	554	5	j. s. binkley	PERSON
admet-837	554	6	m. s. gordon	PERSON
admet-837	554	7	d. j. defrees	PERSON
admet-837	554	8	j. a. pople	PERSON
admet-837	558	1	second‐row	DATE
admet-837	559	1	j. chem	ORG
admet-837	561	1	77	CARDINAL
admet-837	561	2	7 (1982) 3654–3665	DATE
admet-837	562	1	54	CARDINAL
admet-837	562	2	r. c.	PERSON
admet-837	562	3	l. a. curtiss	PERSON
admet-837	563	1	third-row	DATE
admet-837	564	1	j. comput	PERSON
admet-837	566	1	11	CARDINAL
admet-837	566	2	10 (1990	DATE
admet-837	566	3	1206–1216	CARDINAL
admet-837	567	1	55	CARDINAL
admet-837	567	2	blaudeau	PERSON
admet-837	567	3	m. p. mcgrath	PERSON
admet-837	567	4	l. a. curtiss	PERSON
admet-837	567	5	l. radom	PERSON
admet-837	568	1	third-row	DATE
admet-837	569	1	j. chem	PERSON
admet-837	571	1	107	CARDINAL
admet-837	571	2	5016–5016	DATE
admet-837	572	1	http://dx.doi.org/10.5599/admet.837 mecklenfeld	PERSON
admet-837	572	2	raabe admet & dmpk 8(3	ORG
admet-837	572	3	2020	DATE
admet-837	572	4	274	CARDINAL
admet-837	572	5	56	CARDINAL
admet-837	572	6	a. rassolov	PERSON
admet-837	572	7	j. a. pople	PERSON
admet-837	572	8	m. a. ratner	PERSON
admet-837	572	9	t. l.	PERSON
admet-837	573	1	6-31g∗	CARDINAL
admet-837	574	1	j. chem	ORG
admet-837	576	1	109	CARDINAL
admet-837	576	2	4	CARDINAL
admet-837	576	3	1998	DATE
admet-837	576	4	1223–1223	CARDINAL
admet-837	577	1	57	CARDINAL
admet-837	577	2	a. rassolov	PERSON
admet-837	577	3	m. a. ratner	PERSON
admet-837	577	4	j. a. pople	PERSON
admet-837	577	5	p. c. redfern	PERSON
admet-837	577	6	l. a. curtiss	PERSON
admet-837	578	1	6-31	DATE
admet-837	578	2	third-row	DATE
admet-837	579	1	j. comput	PERSON
admet-837	581	1	22	CARDINAL
admet-837	581	2	9 (2001	DATE
admet-837	581	3	976–984	CARDINAL
admet-837	582	1	58	CARDINAL
admet-837	582	2	c. c. j. roothaan	PERSON
admet-837	585	1	mod	PERSON
admet-837	587	1	23	CARDINAL
admet-837	587	2	2	CARDINAL
admet-837	587	3	1951) 69–89	DATE
admet-837	588	1	59	CARDINAL
admet-837	588	2	a. jakalian	PERSON
admet-837	588	3	b. l. bush	PERSON
admet-837	588	4	d. b. jack	PERSON
admet-837	588	5	c. i. bayly	PERSON
admet-837	590	1	i.	PERSON
admet-837	591	1	j. comput	PERSON
admet-837	593	1	21	CARDINAL
admet-837	593	2	2	CARDINAL
admet-837	593	3	132–146	CARDINAL
admet-837	594	1	60	CARDINAL
admet-837	594	2	a. jakalian	PERSON
admet-837	594	3	d. b. jack	PERSON
admet-837	594	4	c. i. bayly	PERSON
admet-837	597	1	j. comput	PERSON
admet-837	599	1	23	CARDINAL
admet-837	600	1	16 (2002	DATE
admet-837	600	2	1623–1641	CARDINAL
admet-837	601	1	61	CARDINAL
admet-837	601	2	t. h.	PERSON
admet-837	603	1	i.	PERSON
admet-837	604	1	j. chem	ORG
admet-837	606	1	90	CARDINAL
admet-837	606	2	2	CARDINAL
admet-837	606	3	1989	DATE
admet-837	606	4	1007–1007	DATE
admet-837	607	1	62	CARDINAL
admet-837	607	2	r. a. kendall	PERSON
admet-837	607	3	t. h.	PERSON
admet-837	607	4	r. j. harrison	PERSON
admet-837	608	1	first-row	DATE
admet-837	610	1	j. chem	ORG
admet-837	612	1	96	CARDINAL
admet-837	612	2	9 (1992	DATE
admet-837	612	3	6796–6796	DATE
admet-837	613	1	63	CARDINAL
admet-837	613	2	d. e. woon	PERSON
admet-837	613	3	t. h.	PERSON
admet-837	617	1	j. chem	ORG
admet-837	619	1	98	CARDINAL
admet-837	619	2	2	CARDINAL
admet-837	619	3	1993	DATE
admet-837	619	4	1358–1371	CARDINAL
admet-837	620	1	64	CARDINAL
admet-837	620	2	k. a. peterson	PERSON
admet-837	620	3	d. e. woon	PERSON
admet-837	620	4	t. h.	PERSON
admet-837	624	1	j. chem	PERSON
admet-837	626	1	100	CARDINAL
admet-837	627	1	10	CARDINAL
admet-837	627	2	7410–7410	CARDINAL
admet-837	628	1	65	CARDINAL
admet-837	628	2	a. k. wilson	PERSON
admet-837	628	3	t. van mourik	PERSON
admet-837	628	4	t. h.	PERSON
admet-837	630	1	vi	PERSON
admet-837	630	2	sextuple zeta correlation	ORG
admet-837	631	1	j. mol	PERSON
admet-837	632	1	388	CARDINAL
admet-837	632	2	1996	DATE
admet-837	633	1	339–349	CARDINAL
admet-837	634	1	66	CARDINAL
admet-837	634	2	m. j. frisch	PERSON
admet-837	634	3	m. head-gordon	PERSON
admet-837	634	4	j. a. pople	PERSON
admet-837	636	1	166	CARDINAL
admet-837	637	1	3	CARDINAL
admet-837	638	1	275–280	CARDINAL
admet-837	639	1	67	CARDINAL
admet-837	639	2	m. j. frisch	PERSON
admet-837	639	3	m. head-gordon	PERSON
admet-837	639	4	j. a. pople	PERSON
admet-837	640	1	mp2	ORG
admet-837	641	1	166	CARDINAL
admet-837	642	1	3	CARDINAL
admet-837	643	1	281–289	CARDINAL
admet-837	644	1	68	CARDINAL
admet-837	644	2	m. head-gordon	PERSON
admet-837	644	3	t. head-gordon	PERSON
admet-837	645	1	fifth	ORDINAL
admet-837	647	1	220	CARDINAL
admet-837	647	2	122–128	CARDINAL
admet-837	648	1	69	CARDINAL
admet-837	648	2	m. head-gordon	PERSON
admet-837	648	3	j. a. pople	PERSON
admet-837	648	4	m. j. frisch	PERSON
admet-837	650	1	153	CARDINAL
admet-837	650	2	6 (1988	DATE
admet-837	651	1	503–506	CARDINAL
admet-837	652	1	70	CARDINAL
admet-837	652	2	s. sæbø	PERSON
admet-837	652	3	j. almlöf	PERSON
admet-837	654	1	154	CARDINAL
admet-837	654	2	1	CARDINAL
admet-837	654	3	83–89	CARDINAL
admet-837	655	1	71	CARDINAL
admet-837	655	2	b. mennucci	PERSON
admet-837	655	3	r. cammi	PERSON
admet-837	655	4	j. tomasi	PERSON
admet-837	657	1	j. chem	ORG
admet-837	659	1	109	CARDINAL
admet-837	659	2	1998	DATE
admet-837	659	3	2798–2807	CARDINAL
admet-837	660	1	72	CARDINAL
admet-837	660	2	k. a. peterson	PERSON
admet-837	660	3	d. figgen	PERSON
admet-837	660	4	e. goll	PERSON
admet-837	660	5	h. stoll	PERSON
admet-837	660	6	m. dolg	PERSON
admet-837	663	1	j. chem	ORG
admet-837	665	1	119	CARDINAL
admet-837	665	2	2003	DATE
admet-837	665	3	11113–11123	DATE
admet-837	666	1	73	CARDINAL
admet-837	666	2	k. a. peterson	PERSON
admet-837	666	3	b. c. shepler	PERSON
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admet-837	804	1	https://github.com/leeping/forcebalance/blob/master/src/optimizer.py mecklenfeld	ORG
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admet-837	812	1	j. chem	PERSON
admet-837	813	1	eng	GPE
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admet-837	814	3	3114–3117	CARDINAL
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admet-837	817	1	j. chem	ORG
admet-837	818	1	eng	GPE
admet-837	819	1	35	CARDINAL
admet-837	819	2	2	CARDINAL
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admet-837	819	4	122–124	CARDINAL
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admet-837	822	1	j. chem	PERSON
admet-837	823	1	eng	GPE
admet-837	824	1	51	CARDINAL
admet-837	825	1	2006	DATE
admet-837	825	2	1769–1774	CARDINAL
admet-837	826	1	106	CARDINAL
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admet-837	828	1	j. chem	ORG
admet-837	829	1	eng	GPE
admet-837	829	2	58 no. 11	MONEY
admet-837	829	3	2925–2931	CARDINAL
admet-837	830	1	107	CARDINAL
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admet-837	832	2	2	CARDINAL
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admet-837	835	4	303.15	CARDINAL
admet-837	835	5	k. j. chem	PERSON
admet-837	836	1	eng	GPE
admet-837	837	1	51	CARDINAL
admet-837	837	2	6 (2006	DATE
admet-837	837	3	2074–2082	CARDINAL
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admet-837	841	2	964–969	CARDINAL
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admet-837	844	1	j. chem	PERSON
admet-837	845	1	eng	GPE
admet-837	846	1	61	CARDINAL
admet-837	846	2	3	CARDINAL
admet-837	846	3	2016) 1032–1046	DATE
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admet-837	850	1	eng	GPE
admet-837	851	1	59 no. 12	MONEY
admet-837	851	2	2014	DATE
admet-837	851	3	4118–4132	DATE
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admet-837	855	2	6	CARDINAL
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admet-837	855	4	1096–1101	DATE
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admet-837	857	3	308.15	CARDINAL
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admet-837	859	1	48 no. 3	CARDINAL
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admet-837	860	1	628–631	CARDINAL
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admet-837	863	1	j. chem	PERSON
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admet-837	865	1	10	CARDINAL
admet-837	865	2	2717–2723	CARDINAL
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admet-837	871	5	245	CARDINAL
admet-837	872	1	j. chem	PERSON
admet-837	873	1	eng	GPE
admet-837	874	1	59	CARDINAL
admet-837	874	2	4 (2014) 1105–1119	DATE
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admet-837	878	1	48 no. 6	MONEY
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admet-837	878	3	1483–1488	DATE
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admet-837	884	3	338.15	CARDINAL
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admet-837	886	1	54 no. 3	CARDINAL
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admet-837	886	3	1000–1003	DATE
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admet-837	888	1	3	CARDINAL
admet-837	888	2	293−313 k. j. chem	PERSON
admet-837	889	1	eng	GPE
admet-837	890	1	41	CARDINAL
admet-837	890	2	6 (1996	DATE
admet-837	890	3	1462–1465	DATE
admet-837	891	1	120	CARDINAL
admet-837	891	2	g. i. egorov	PERSON
admet-837	891	3	d. m. makarov	PERSON
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admet-837	892	2	333.15 k	QUANTITY
admet-837	893	1	j. chem	PERSON
admet-837	894	1	eng	GPE
admet-837	895	1	62	CARDINAL
admet-837	895	2	4 (	PERCENT
admet-837	895	3	2017) 1247–1256	DATE
admet-837	896	1	121	CARDINAL
admet-837	896	2	j. m. bernal-garcía	PERSON
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admet-837	897	1	283.15 to	CARDINAL
admet-837	897	2	353.15	CARDINAL
admet-837	897	3	k. j. chem	PERSON
admet-837	898	1	eng	GPE
admet-837	899	1	53 no. 4	MONEY
admet-837	899	2	1024–1027	CARDINAL
admet-837	900	1	122	CARDINAL
admet-837	900	2	s. mrad	PERSON
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admet-837	900	5	i. khattech	PERSON
admet-837	902	1	j. chem	PERSON
admet-837	903	1	eng	GPE
admet-837	904	1	61	CARDINAL
admet-837	904	2	2016	CARDINAL
admet-837	904	3	2946–2953	CARDINAL
admet-837	905	1	123	CARDINAL
admet-837	905	2	a. a. dyshin	PERSON
admet-837	905	3	o. v. eliseeva	PERSON
admet-837	905	4	m. g. kiselev	PERSON
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admet-837	906	2	328.15 k	QUANTITY
admet-837	907	1	j. chem	PERSON
admet-837	908	1	eng	GPE
admet-837	909	1	62	CARDINAL
admet-837	909	2	12	CARDINAL
admet-837	909	3	2017	CARDINAL
admet-837	909	4	4128–4132	DATE
admet-837	910	1	124	CARDINAL
admet-837	910	2	k. hofmann	PERSON
admet-837	911	1	john wiley & sons	ORG
admet-837	911	2	1953	DATE
admet-837	912	1	125	CARDINAL
admet-837	912	2	m. t. khimenko	PERSON
admet-837	912	3	n. n. gritsenko	PERSON
admet-837	915	1	fiz	PERSON
admet-837	916	1	khim	PERSON
admet-837	917	1	54	DATE
admet-837	917	2	1980	DATE
admet-837	918	1	198–199	CARDINAL
admet-837	919	1	126	CARDINAL
admet-837	919	2	z. chen	PERSON
admet-837	919	3	x.	GPE
admet-837	919	4	m. huang	PERSON
admet-837	919	5	w. shen	PERSON
admet-837	920	1	j. chem	ORG
admet-837	921	1	eng	GPE
admet-837	921	2	55	CARDINAL
admet-837	922	1	10 (2010) 4154	DATE
admet-837	922	2	4161	DATE
admet-837	923	1	127	CARDINAL
admet-837	923	2	e. vercher	PERSON
admet-837	923	3	f. j. llopis	PERSON
admet-837	923	4	m. v. gonzález-alfaro	PERSON
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admet-837	924	1	1	CARDINAL
admet-837	924	2	278.15	CARDINAL
admet-837	924	3	328.15	CARDINAL
admet-837	924	4	k. j. chem	PERSON
admet-837	925	1	eng	GPE
admet-837	925	2	55	CARDINAL
admet-837	925	3	3	CARDINAL
admet-837	925	4	2010	DATE
admet-837	925	5	1377–1388	CARDINAL
admet-837	926	1	128	CARDINAL
admet-837	930	1	3	CARDINAL
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admet-837	930	3	2	CARDINAL
admet-837	930	4	298.15	CARDINAL
admet-837	930	5	303.15	CARDINAL
admet-837	930	6	313.15	CARDINAL
admet-837	930	7	k. j. chem	PERSON
admet-837	931	1	eng	GPE
admet-837	932	1	53 no. 5	CARDINAL
admet-837	932	2	1098–1102	CARDINAL
admet-837	933	1	129	CARDINAL
admet-837	933	2	d. zhu	GPE
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admet-837	933	4	h. zhang	PERSON
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admet-837	933	6	h. sun	PERSON
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admet-837	933	8	h. chen	PERSON
admet-837	933	9	j. shi	PERSON
admet-837	935	1	j. chem	PERSON
admet-837	936	1	eng	GPE
admet-837	936	2	58 no. 1	MONEY
admet-837	936	3	7–17	CARDINAL
admet-837	937	1	130	CARDINAL
admet-837	937	2	w. a. felsing	PERSON
admet-837	937	3	a. r. thomas	PERSON
admet-837	940	1	eng	GPE
admet-837	941	1	21	CARDINAL
admet-837	941	2	1269–1272	CARDINAL
admet-837	942	1	131	CARDINAL
admet-837	942	2	r. h. capps	PERSON
admet-837	942	3	w. m. jackson	PERSON
admet-837	943	1	2,2,3	CARDINAL
admet-837	944	1	j. phys	PERSON
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admet-837	946	3	811–812	CARDINAL
admet-837	947	1	132	CARDINAL
admet-837	947	2	a. jouyban	PERSON
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admet-837	948	3	boca raton	GPE
admet-837	948	4	fla	GPE
admet-837	948	5	2010	DATE
admet-837	949	1	133	CARDINAL
admet-837	949	2	s. nallani	PERSON
admet-837	950	1	308.15 k. rasayan j. chem	QUANTITY
admet-837	951	1	1 no. 3	CARDINAL
admet-837	952	1	602–608	DATE
admet-837	953	1	134	CARDINAL
admet-837	953	2	k. h. u. ström	PERSON
admet-837	954	1	283	CARDINAL
admet-837	954	2	353	CARDINAL
admet-837	954	3	k. j. chem	PERSON
admet-837	955	1	eng	GPE
admet-837	956	1	53 no.	CARDINAL
admet-837	957	1	10 (2008	DATE
admet-837	957	2	2307–2310	DATE
admet-837	958	1	135	CARDINAL
admet-837	958	2	h. a. zarei	PERSON
admet-837	958	3	m. z. lavasani	PERSON
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admet-837	959	1	1	CARDINAL
admet-837	959	2	2	CARDINAL
admet-837	959	3	3	CARDINAL
admet-837	959	4	293.15 to	CARDINAL
admet-837	959	5	333.15	CARDINAL
admet-837	959	6	81.5 kpa	QUANTITY
admet-837	960	1	j. chem	PERSON
admet-837	961	1	eng	GPE
admet-837	962	1	53 no.	CARDINAL
admet-837	962	2	2 (2008	DATE
admet-837	963	1	578–585	CARDINAL
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admet-837	963	5	274	CARDINAL
admet-837	963	6	136	CARDINAL
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admet-837	963	8	t. katayama	GPE
admet-837	966	1	j. chem	ORG
admet-837	967	1	eng	GPE
admet-837	967	2	23	CARDINAL
admet-837	967	3	2	CARDINAL
admet-837	967	4	157–159	CARDINAL
admet-837	968	1	137	CARDINAL
admet-837	972	1	j. chem	PERSON
admet-837	973	1	eng	GPE
admet-837	973	2	50 no. 3	CARDINAL
admet-837	973	3	1060–1067	CARDINAL
admet-837	974	1	138	CARDINAL
admet-837	974	2	k. t. thomas	PERSON
admet-837	974	3	r. a. mcallister	PERSON
admet-837	976	1	aiche j. 3	PERSON
admet-837	977	1	1957	DATE
admet-837	977	2	161–164	CARDINAL
admet-837	978	1	2020	DATE
admet-837	978	2	iapc	ORG
admet-837	978	3	zagreb	GPE
admet-837	978	4	croatia	GPE
admet-837	979	1	http://creativecommons.org/licenses/by/3.0/	ORG
admet-837	979	2	http://creativecommons.org/licenses/by/3.0/	ORG