id	sid	eid	entity	type
bibechana-74596	2	1	22	CARDINAL
bibechana-74596	2	2	3, december 2025	DATE
bibechana-74596	2	3	205	CARDINAL
bibechana-74596	2	4	2091-0762	CARDINAL
bibechana-74596	2	5	2382-5340	CARDINAL
bibechana-74596	2	6	mahendra morang a. m.	PERSON
bibechana-74596	2	7	dft	ORG
bibechana-74596	2	8	kumar chaudhary1	PERSON
bibechana-74596	2	9	tarun chaudhary2	PERSON
bibechana-74596	2	10	joshi3	GPE
bibechana-74596	3	1	singh verma4	PERSON
bibechana-74596	3	2	rajesh kumar shukla4	PERSON
bibechana-74596	3	3	amrit	ORG
bibechana-74596	3	4	institute of science and technology	ORG
bibechana-74596	3	5	kathmandu	GPE
bibechana-74596	3	6	21900	DATE
bibechana-74596	3	7	3department	CARDINAL
bibechana-74596	3	8	mahendranagar	GPE
bibechana-74596	3	9	10400	DATE
bibechana-74596	3	10	university of lucknow	ORG
bibechana-74596	3	11	lucknow-226007	GPE
bibechana-74596	3	12	india 5central	ORG
bibechana-74596	3	13	mahendranagar	GPE
bibechana-74596	3	14	10400	CARDINAL
bibechana-74596	3	15	6central	CARDINAL
bibechana-74596	3	16	kathmandu	GPE
bibechana-74596	3	17	nepal ∗corresponding	ORG
bibechana-74596	5	1	dft	ORG
bibechana-74596	8	1	h4	ORG
bibechana-74596	9	1	dgp	GPE
bibechana-74596	10	1	1	CARDINAL
bibechana-74596	11	1	2p2l	CARDINAL
bibechana-74596	11	2	2h7v	CARDINAL
bibechana-74596	11	3	2p2l	CARDINAL
bibechana-74596	13	1	january 25, 2025	DATE
bibechana-74596	13	2	june 1, 2025	DATE
bibechana-74596	13	3	july 26, 2025	DATE
bibechana-74596	13	4	doi https://doi.org/10.3126/bibechana.v22i3.74596	PERSON
bibechana-74596	13	5	nc	GPE
bibechana-74596	14	1	205	CARDINAL
bibechana-74596	14	2	https://doi.org/10.3126/bibechana.v22i3.74596	PERSON
bibechana-74596	14	3	manoj kumar chaudhary	PERSON
bibechana-74596	14	4	22	CARDINAL
bibechana-74596	14	5	2025	CARDINAL
bibechana-74596	14	6	205	CARDINAL
bibechana-74596	15	1	1	CARDINAL
bibechana-74596	16	1	5-monophosphate	QUANTITY
bibechana-74596	16	2	5	CARDINAL
bibechana-74596	16	3	5-triphosphate	QUANTITY
bibechana-74596	17	1	2	CARDINAL
bibechana-74596	18	1	two	CARDINAL
bibechana-74596	18	2	3	CARDINAL
bibechana-74596	21	1	4	CARDINAL
bibechana-74596	23	1	5	CARDINAL
bibechana-74596	23	2	6	CARDINAL
bibechana-74596	24	1	po4 2-	PERSON
bibechana-74596	30	1	2	CARDINAL
bibechana-74596	30	2	7	CARDINAL
bibechana-74596	33	1	6-311++g(d	CARDINAL
bibechana-74596	33	2	11	CARDINAL
bibechana-74596	34	1	dft	ORG
bibechana-74596	35	1	12]is	CARDINAL
bibechana-74596	35	2	16	CARDINAL
bibechana-74596	36	1	06	CARDINAL
bibechana-74596	36	2	13	CARDINAL
bibechana-74596	37	1	14	CARDINAL
bibechana-74596	37	2	15	CARDINAL
bibechana-74596	38	1	rdg isosurface	PERSON
bibechana-74596	38	2	vmd 1.9.1	PERSON
bibechana-74596	38	3	16	CARDINAL
bibechana-74596	38	4	17	CARDINAL
bibechana-74596	39	1	rac1	ORG
bibechana-74596	39	2	4.5	CARDINAL
bibechana-74596	40	1	18	CARDINAL
bibechana-74596	40	2	19	CARDINAL
bibechana-74596	41	1	20	CARDINAL
bibechana-74596	42	1	3	CARDINAL
bibechana-74596	42	2	3.1	CARDINAL
bibechana-74596	42	3	15	CARDINAL
bibechana-74596	43	1	∇2ρbcp	ORG
bibechana-74596	44	1	∇2ρbcp	ORG
bibechana-74596	44	2	0.0020.034	CARDINAL
bibechana-74596	44	3	21	CARDINAL
bibechana-74596	45	1	∇2ρbcp	ORG
bibechana-74596	46	1	greater than zero	CARDINAL
bibechana-74596	47	1	∇2ρbcp	ORG
bibechana-74596	48	1	∇2ρbcp	ORG
bibechana-74596	50	1	22	CARDINAL
bibechana-74596	51	1	1	CARDINAL
bibechana-74596	52	1	2	CARDINAL
bibechana-74596	53	1	1	CARDINAL
bibechana-74596	53	2	van der waal	ORG
bibechana-74596	54	1	2	CARDINAL
bibechana-74596	56	1	∇2ρbcp	ORG
bibechana-74596	58	1	four	CARDINAL
bibechana-74596	59	1	8.311) kcal	QUANTITY
bibechana-74596	60	1	o2	ORG
bibechana-74596	60	2	1.813 å	MONEY
bibechana-74596	62	1	four	CARDINAL
bibechana-74596	63	1	manoj kumar chaudhary	PERSON
bibechana-74596	63	2	22	CARDINAL
bibechana-74596	63	3	2025	CARDINAL
bibechana-74596	63	4	205	CARDINAL
bibechana-74596	63	5	1	CARDINAL
bibechana-74596	63	6	3d	CARDINAL
bibechana-74596	63	7	311++g(d	CARDINAL
bibechana-74596	63	8	2	CARDINAL
bibechana-74596	64	1	1	CARDINAL
bibechana-74596	64	2	van der waals	PERSON
bibechana-74596	66	1	1.078	CARDINAL
bibechana-74596	66	2	134.291 2.72	CARDINAL
bibechana-74596	66	3	o7 1.090 2.405	PERSON
bibechana-74596	66	4	2.72 o33	DATE
bibechana-74596	66	5	161.390 2.72 o10	QUANTITY
bibechana-74596	66	6	1.813	CARDINAL
bibechana-74596	66	7	148.943 2.72	CARDINAL
bibechana-74596	66	8	2	CARDINAL
bibechana-74596	66	9	∇2ρbcp	ORG
bibechana-74596	66	10	ρbcp	PERSON
bibechana-74596	66	11	a.u.	GPE
bibechana-74596	67	1	∇2ρbcp	ORG
bibechana-74596	67	2	a.u.	GPE
bibechana-74596	67	3	a.u.	GPE
bibechana-74596	67	4	a.u.	GPE
bibechana-74596	67	5	hbcp	PERSON
bibechana-74596	67	6	a.u.	GPE
bibechana-74596	67	7	2.315	CARDINAL
bibechana-74596	67	8	0.0427	CARDINAL
bibechana-74596	67	9	o7 2.014 0.0170 0.0710 -0.0029 -0.0119 -0.0148	PERSON
bibechana-74596	69	1	1.813	CARDINAL
bibechana-74596	70	1	3.2	CARDINAL
bibechana-74596	72	1	rdg	ORG
bibechana-74596	73	1	1 2(3π2	CARDINAL
bibechana-74596	73	2	1 3	CARDINAL
bibechana-74596	73	3	ρ(r	PERSON
bibechana-74596	73	4	4 3	CARDINAL
bibechana-74596	74	1	weak van der waals	PERSON
bibechana-74596	77	1	25	CARDINAL
bibechana-74596	78	1	2d	DATE
bibechana-74596	78	2	3d	CARDINAL
bibechana-74596	78	3	3	DATE
bibechana-74596	79	1	rdg	PRODUCT
bibechana-74596	79	2	0.01	CARDINAL
bibechana-74596	80	1	rdg	PRODUCT
bibechana-74596	80	2	0.01	CARDINAL
bibechana-74596	80	3	0.05	CARDINAL
bibechana-74596	80	4	a.u.	GPE
bibechana-74596	80	5	r3	ORG
bibechana-74596	80	6	van der waals	PERSON
bibechana-74596	81	1	rdg	PRODUCT
bibechana-74596	81	2	0.03	CARDINAL
bibechana-74596	81	3	0.05	CARDINAL
bibechana-74596	81	4	nci analysis	ORG
bibechana-74596	82	1	manoj kumar chaudhary	PERSON
bibechana-74596	82	2	22	CARDINAL
bibechana-74596	82	3	2025	CARDINAL
bibechana-74596	82	4	205	CARDINAL
bibechana-74596	82	5	3	CARDINAL
bibechana-74596	82	6	3d	CARDINAL
bibechana-74596	82	7	3.3	CARDINAL
bibechana-74596	83	1	43	CARDINAL
bibechana-74596	83	2	123	CARDINAL
bibechana-74596	85	1	ftir	LOC
bibechana-74596	85	2	4	CARDINAL
bibechana-74596	85	3	5	CARDINAL
bibechana-74596	86	1	dft	ORG
bibechana-74596	87	1	26,27	CARDINAL
bibechana-74596	88	1	∂σj	ORG
bibechana-74596	88	2	24π4 45	DATE
bibechana-74596	88	3		GPE
bibechana-74596	88	4	4 1− exp	QUANTITY
bibechana-74596	88	5	jth	PRODUCT
bibechana-74596	89	1	one	CARDINAL
bibechana-74596	90	1	28	CARDINAL
bibechana-74596	90	2	29	CARDINAL
bibechana-74596	95	1	3	CARDINAL
bibechana-74596	97	1	3.3.1	CARDINAL
bibechana-74596	97	2	3500-3300	CARDINAL
bibechana-74596	98	1	30	CARDINAL
bibechana-74596	99	1	3493	CARDINAL
bibechana-74596	100	1	3412	CARDINAL
bibechana-74596	101	1	1630	CARDINAL
bibechana-74596	101	2	1585	CARDINAL
bibechana-74596	102	1	1556	DATE
bibechana-74596	102	2	1528	DATE
bibechana-74596	102	3	1487	CARDINAL
bibechana-74596	103	1	35003200	CARDINAL
bibechana-74596	104	1	31	CARDINAL
bibechana-74596	105	1	dft	ORG
bibechana-74596	105	2	3633	DATE
bibechana-74596	105	3	3621	DATE
bibechana-74596	105	4	3619	CARDINAL
bibechana-74596	105	5	3517	DATE
bibechana-74596	105	6	3236	CARDINAL
bibechana-74596	107	1	manoj kumar chaudhary	PERSON
bibechana-74596	107	2	22	CARDINAL
bibechana-74596	107	3	2025	CARDINAL
bibechana-74596	107	4	205	CARDINAL
bibechana-74596	107	5	209	CARDINAL
bibechana-74596	107	6	3	CARDINAL
bibechana-74596	107	7	3841 3631	CARDINAL
bibechana-74596	107	8	3827 3621	CARDINAL
bibechana-74596	107	9	3824 3619	CARDINAL
bibechana-74596	107	10	3681 3493	DATE
bibechana-74596	107	11	n23h 3574 3397	DATE
bibechana-74596	107	12	3394 3236	CARDINAL
bibechana-74596	107	13	3263 3118	DATE
bibechana-74596	107	14	3165 3029	CARDINAL
bibechana-74596	107	15	3110	CARDINAL
bibechana-74596	107	16	3104	DATE
bibechana-74596	107	17	3098 2969	CARDINAL
bibechana-74596	107	18	3059 2933 r3[ν(ch	DATE
bibechana-74596	107	19	2994 2874 r3[ν(ch	DATE
bibechana-74596	107	20	c22=	ORG
bibechana-74596	107	21	1583 1556	DATE
bibechana-74596	107	22	1554 1528	DATE
bibechana-74596	107	23	1511 1487	CARDINAL
bibechana-74596	107	24	1505 1481	DATE
bibechana-74596	107	25	1452 1431	CARDINAL
bibechana-74596	107	26	1439 1418	DATE
bibechana-74596	107	27	r2 1437 1416 γ(ch2	ORG
bibechana-74596	107	28	1415 1395	DATE
bibechana-74596	107	29	1407	CARDINAL
bibechana-74596	107	30	1384 1365	CARDINAL
bibechana-74596	107	31	1291 1275 ν(p	TIME
bibechana-74596	107	32	1247 1233 ν(p	DATE
bibechana-74596	107	33	1166 1154	DATE
bibechana-74596	107	34	953 946	QUANTITY
bibechana-74596	107	35	871 866	CARDINAL
bibechana-74596	107	36	δin(p6	NORP
bibechana-74596	107	37	865 860	QUANTITY
bibechana-74596	107	38	863 859	QUANTITY
bibechana-74596	107	39	3.3.2	CARDINAL
bibechana-74596	107	40	3000-3100	CARDINAL
bibechana-74596	108	1	31	CARDINAL
bibechana-74596	109	1	c19h	NORP
bibechana-74596	109	2	c15h	GPE
bibechana-74596	109	3	r3	ORG
bibechana-74596	109	4	3118	CARDINAL
bibechana-74596	109	5	2979	CARDINAL
bibechana-74596	109	6	2974	DATE
bibechana-74596	109	7	2933	DATE
bibechana-74596	109	8	2874	CARDINAL
bibechana-74596	110	1	1431	CARDINAL
bibechana-74596	110	2	1395	CARDINAL
bibechana-74596	111	1	860	CARDINAL
bibechana-74596	111	2	859	CARDINAL
bibechana-74596	112	1	c13h2	GPE
bibechana-74596	112	2	3029	CARDINAL
bibechana-74596	112	3	c13h2	GPE
bibechana-74596	112	4	2969	CARDINAL
bibechana-74596	112	5	3.4	CARDINAL
bibechana-74596	113	1	32	CARDINAL
bibechana-74596	114	1	33	CARDINAL
bibechana-74596	115	1	6	CARDINAL
bibechana-74596	117	1	-95.53 kcal/mol	PERSON
bibechana-74596	117	2	o	DATE
bibechana-74596	118	1	113.71 kcal	QUANTITY
bibechana-74596	118	2	h4	ORG
bibechana-74596	119	1	h4	ORG
bibechana-74596	119	2	manoj kumar chaudhary	PERSON
bibechana-74596	120	1	22	CARDINAL
bibechana-74596	120	2	2025	CARDINAL
bibechana-74596	120	3	205	CARDINAL
bibechana-74596	123	1	4	CARDINAL
bibechana-74596	123	2	100-3800	CARDINAL
bibechana-74596	124	1	311++g(d	CARDINAL
bibechana-74596	125	1	5	CARDINAL
bibechana-74596	125	2	100-3800	CARDINAL
bibechana-74596	126	1	311++g(d	CARDINAL
bibechana-74596	127	1	6	CARDINAL
bibechana-74596	128	1	3.5	CARDINAL
bibechana-74596	129	1	34	CARDINAL
bibechana-74596	130	1	35	CARDINAL
bibechana-74596	131	1	7	CARDINAL
bibechana-74596	132	1	o7	GPE
bibechana-74596	132	2	c30	ORG
bibechana-74596	134	1	n18	ORG
bibechana-74596	135	1	n18	ORG
bibechana-74596	136	1	n18	CARDINAL
bibechana-74596	138	1	7	CARDINAL
bibechana-74596	138	2	mulliken	PERSON
bibechana-74596	139	1	3.6	CARDINAL
bibechana-74596	141	1	35	CARDINAL
bibechana-74596	143	1	36	CARDINAL
bibechana-74596	145	1	37	CARDINAL
bibechana-74596	145	2	38	CARDINAL
bibechana-74596	147	1	311++g(d	CARDINAL
bibechana-74596	147	2	kumar chaudhary	PERSON
bibechana-74596	147	3	22	CARDINAL
bibechana-74596	147	4	2025	CARDINAL
bibechana-74596	147	5	205	CARDINAL
bibechana-74596	148	1	8	CARDINAL
bibechana-74596	149	1	271	CARDINAL
bibechana-74596	151	1	π → π∗	ORG
bibechana-74596	151	2	η → π∗	ORG
bibechana-74596	151	3	250-280	CARDINAL
bibechana-74596	152	1	4	CARDINAL
bibechana-74596	153	1	114	CARDINAL
bibechana-74596	153	2	115	CARDINAL
bibechana-74596	154	1	first	ORDINAL
bibechana-74596	154	2	100%	PERCENT
bibechana-74596	154	3	4.06	CARDINAL
bibechana-74596	156	1	second	ORDINAL
bibechana-74596	156	2	275.06	CARDINAL
bibechana-74596	156	3	homo→l+2 (94%	PERCENT
bibechana-74596	156	4	4.51ev	PRODUCT
bibechana-74596	156	5	0.0237	CARDINAL
bibechana-74596	157	1	eta → π∗	ORG
bibechana-74596	158	1	8	CARDINAL
bibechana-74596	158	2	3.7	CARDINAL
bibechana-74596	160	1	39	CARDINAL
bibechana-74596	160	2	40	CARDINAL
bibechana-74596	161	1	1(rac1	CARDINAL
bibechana-74596	161	2	two	CARDINAL
bibechana-74596	161	3	2p2l	CARDINAL
bibechana-74596	162	1	41	CARDINAL
bibechana-74596	162	2	42	DATE
bibechana-74596	164	1	2p2l	CARDINAL
bibechana-74596	165	1	autodock vina	PERSON
bibechana-74596	165	2	18	CARDINAL
bibechana-74596	166	1	4.5	CARDINAL
bibechana-74596	167	1	19	CARDINAL
bibechana-74596	168	1	9	CARDINAL
bibechana-74596	169	1	5	CARDINAL
bibechana-74596	169	2	o3	GPE
bibechana-74596	169	3	o7	GPE
bibechana-74596	170	1	42	CARDINAL
bibechana-74596	170	2	1ano	CARDINAL
bibechana-74596	170	3	1doa	CARDINAL
bibechana-74596	170	4	43	CARDINAL
bibechana-74596	171	1	2p2l	CARDINAL
bibechana-74596	171	2	2h7v	CARDINAL
bibechana-74596	172	1	the later one	DATE
bibechana-74596	173	1	2p2l	CARDINAL
bibechana-74596	173	2	10	DATE
bibechana-74596	173	3	2h7v	CARDINAL
bibechana-74596	173	4	7	CARDINAL
bibechana-74596	174	1	2p2l	CARDINAL
bibechana-74596	174	2	2h7v	CARDINAL
bibechana-74596	176	1	4	CARDINAL
bibechana-74596	176	2	2.54	CARDINAL
bibechana-74596	176	3	7.4	CARDINAL
bibechana-74596	176	4	3.73 0.26 2.68	CARDINAL
bibechana-74596	176	5	lys16	PERSON
bibechana-74596	176	6	2.28	CARDINAL
bibechana-74596	176	7	lys16	PERSON
bibechana-74596	176	8	2.05	CARDINAL
bibechana-74596	176	9	2.33	CARDINAL
bibechana-74596	176	10	2.00	CARDINAL
bibechana-74596	176	11	2.01	CARDINAL
bibechana-74596	176	12	2.16	CARDINAL
bibechana-74596	176	13	8.0	CARDINAL
bibechana-74596	176	14	ser41	ORG
bibechana-74596	176	15	2.80	CARDINAL
bibechana-74596	176	16	ser41	ORG
bibechana-74596	176	17	2.22	CARDINAL
bibechana-74596	176	18	2.45	CARDINAL
bibechana-74596	176	19	2.32	CARDINAL
bibechana-74596	176	20	1.96	CARDINAL
bibechana-74596	176	21	1.75	CARDINAL
bibechana-74596	176	22	2.38 o5 lys16 2.31 o10 ala13	QUANTITY
bibechana-74596	176	23	manoj kumar chaudhary	PERSON
bibechana-74596	177	1	22	CARDINAL
bibechana-74596	177	2	2025	CARDINAL
bibechana-74596	177	3	205	CARDINAL
bibechana-74596	177	4	212	CARDINAL
bibechana-74596	177	5	9	CARDINAL
bibechana-74596	177	6	2-d	QUANTITY
bibechana-74596	177	7	2h7v	LANGUAGE
bibechana-74596	178	1	4	CARDINAL
bibechana-74596	178	2	3d	CARDINAL
bibechana-74596	179	1	four	CARDINAL
bibechana-74596	180	1	1.8134 å	PERSON
bibechana-74596	180	2	8.3114 kcal	QUANTITY
bibechana-74596	181	1	113.71 kcal	QUANTITY
bibechana-74596	181	2	h4	ORG
bibechana-74596	183	1	43	CARDINAL
bibechana-74596	183	2	123	CARDINAL
bibechana-74596	186	1	po4 2-	PERSON
bibechana-74596	187	1	mulliken	PERSON
bibechana-74596	188	1	272	CARDINAL
bibechana-74596	188	2	second	ORDINAL
bibechana-74596	188	3	homo→l+2 (94%	PERCENT
bibechana-74596	188	4	4.51ev	PRODUCT
bibechana-74596	188	5	0.0237	CARDINAL
bibechana-74596	189	1	π → π∗	ORG
bibechana-74596	189	2	η → π∗	ORG
bibechana-74596	190	1	mulliken	PERSON
bibechana-74596	190	2	o7	GPE
bibechana-74596	190	3	c30	ORG
bibechana-74596	190	4	n18	ORG
bibechana-74596	192	1	2p2l	CARDINAL
bibechana-74596	192	2	rac1	ORG
bibechana-74596	193	1	t. chaudhary	PERSON
bibechana-74596	193	2	g.s. verma:	PERSON
bibechana-74596	193	3	joshi	PERSON
bibechana-74596	193	4	r. k. shukla:	PERSON
bibechana-74596	195	1	1	CARDINAL
bibechana-74596	195	2	l. e. b. bettio	PERSON
bibechana-74596	195	3	j. gil-mohapel	PERSON
bibechana-74596	195	4	a. l. s. rodrigues	PERSON
bibechana-74596	197	1	12:411	CARDINAL
bibechana-74596	197	2	426	CARDINAL
bibechana-74596	197	3	2016	DATE
bibechana-74596	198	1	2	CARDINAL
bibechana-74596	198	2	m. rathbone	PERSON
bibechana-74596	198	3	l. pilutti	PERSON
bibechana-74596	198	4	f. caciagli	PERSON
bibechana-74596	198	5	s. jiang	PERSON
bibechana-74596	200	1	nucleosides	PERSON
bibechana-74596	200	2	27:666–672, 2008	DATE
bibechana-74596	201	1	3	CARDINAL
bibechana-74596	201	2	l. j. crane	PERSON
bibechana-74596	201	3	d. l. miller	PERSON
bibechana-74596	201	4	guanosine triphosphate	PERSON
bibechana-74596	202	1	13(5):933	CARDINAL
bibechana-74596	202	2	939, 1974	DATE
bibechana-74596	203	1	4	CARDINAL
bibechana-74596	203	2	f. a. vaccaro	PERSON
bibechana-74596	203	3	d. a. faber	PERSON
bibechana-74596	203	4	g. a. andree	PERSON
bibechana-74596	203	5	d. a.	PERSON
bibechana-74596	203	6	g. kang	PERSON
bibechana-74596	203	7	d. r. fonseca	PERSON
bibechana-74596	203	8	m. jost	PERSON
bibechana-74596	203	9	c. l. drennan	PERSON
bibechana-74596	205	1	j. biol	PERSON
bibechana-74596	206	1	chem.	ORG
bibechana-74596	206	2	299(9	CARDINAL
bibechana-74596	206	3	2023	CARDINAL
bibechana-74596	207	1	5	CARDINAL
bibechana-74596	207	2	h. y. bao	PERSON
bibechana-74596	207	3	w. wang	PERSON
bibechana-74596	207	4	h. b. sun	PERSON
bibechana-74596	207	5	j. z. chen	PERSON
bibechana-74596	208	1	nras	PERSON
bibechana-74596	209	1	34(1):65	CARDINAL
bibechana-74596	209	2	89	CARDINAL
bibechana-74596	209	3	2023	CARDINAL
bibechana-74596	210	1	6	CARDINAL
bibechana-74596	210	2	g. rehna	PERSON
bibechana-74596	210	3	m. i. ivanov	PERSON
bibechana-74596	210	4	j. b. bliska	PERSON
bibechana-74596	210	5	c. e. stebbins	PERSON
bibechana-74596	212	1	126(5):869–880, 2006	DATE
bibechana-74596	213	1	7	CARDINAL
bibechana-74596	213	2	m. j. frisch	PERSON
bibechana-74596	213	3	g. w. trucks	PERSON
bibechana-74596	213	4	h. b. schlegel	PERSON
bibechana-74596	213	5	g. e. scuseria	PERSON
bibechana-74596	213	6	m. a. robb	PERSON
bibechana-74596	213	7	j. r. cheeseman	PERSON
bibechana-74596	213	8	g. scalmani	PERSON
bibechana-74596	213	9	v. barone	PERSON
bibechana-74596	213	10	b. mennucci	PERSON
bibechana-74596	213	11	g. a. petersson	PERSON
bibechana-74596	213	12	h. nakatsuji	PERSON
bibechana-74596	213	13	m. caricato	PERSON
bibechana-74596	213	14	x. li	PERSON
bibechana-74596	213	15	h. p. hratchian	PERSON
bibechana-74596	213	16	a. f. izmaylov	PERSON
bibechana-74596	213	17	j. bloino	GPE
bibechana-74596	213	18	g. zheng	PERSON
bibechana-74596	213	19	j. l. sonnenberg	PERSON
bibechana-74596	213	20	m. hada	PERSON
bibechana-74596	213	21	m. ehara	PERSON
bibechana-74596	213	22	k. toyota	PERSON
bibechana-74596	213	23	manoj kumar chaudhary	PERSON
bibechana-74596	214	1	22	CARDINAL
bibechana-74596	214	2	2025	CARDINAL
bibechana-74596	214	3	205	CARDINAL
bibechana-74596	214	4	214	CARDINAL
bibechana-74596	214	5	213	CARDINAL
bibechana-74596	214	6	j. hasegawa	PERSON
bibechana-74596	214	7	m. ishida	PERSON
bibechana-74596	214	8	t. nakajima	GPE
bibechana-74596	214	9	y. honda	PERSON
bibechana-74596	214	10	o. kitao	PERSON
bibechana-74596	214	11	h. nakai	PERSON
bibechana-74596	214	12	t. vreven	PERSON
bibechana-74596	214	13	j. a. montgomery	PERSON
bibechana-74596	214	14	j. e. peralta	PERSON
bibechana-74596	214	15	f. ogliaro	PERSON
bibechana-74596	214	16	m. bearpark	PERSON
bibechana-74596	214	17	j. j. heyd	PERSON
bibechana-74596	214	18	e. brothers	PERSON
bibechana-74596	214	19	k. n. kudin	PERSON
bibechana-74596	214	20	n. staroverov	PERSON
bibechana-74596	214	21	r. kobayashi	PERSON
bibechana-74596	214	22	j. normand	PERSON
bibechana-74596	214	23	k. raghavachari	PERSON
bibechana-74596	214	24	a. rendell	PERSON
bibechana-74596	214	25	j. c. burant	PERSON
bibechana-74596	214	26	s. s. iyengar	PERSON
bibechana-74596	214	27	j. tomasi	PERSON
bibechana-74596	214	28	m. cossi	PERSON
bibechana-74596	214	29	n. rega	PERSON
bibechana-74596	214	30	j. m. millam	PERSON
bibechana-74596	214	31	m. klene	PERSON
bibechana-74596	214	32	j. e. knox	PERSON
bibechana-74596	214	33	j. b. cross	PERSON
bibechana-74596	214	34	bakken	GPE
bibechana-74596	214	35	c. adamo	PERSON
bibechana-74596	214	36	j. jaramillo	PERSON
bibechana-74596	214	37	r. gomperts	PERSON
bibechana-74596	214	38	r. e. stratmann	PERSON
bibechana-74596	214	39	a. j. austin	PERSON
bibechana-74596	214	40	r. cammi	PERSON
bibechana-74596	214	41	c. pomelli	PERSON
bibechana-74596	214	42	j. w.	PERSON
bibechana-74596	214	43	r. l. martin	PERSON
bibechana-74596	214	44	k. morokuma	PERSON
bibechana-74596	214	45	v. g. zakrzewski	PERSON
bibechana-74596	214	46	g. a. voth	PERSON
bibechana-74596	214	47	p. salvador	GPE
bibechana-74596	214	48	j. j. dannenberg	PERSON
bibechana-74596	214	49	s. dapprich	PERSON
bibechana-74596	214	50	a. d. daniels	PERSON
bibechana-74596	214	51	ö. farkas	PERSON
bibechana-74596	214	52	j. b. foresman	PERSON
bibechana-74596	214	53	j. v. ortiz	PERSON
bibechana-74596	214	54	j. cioslowski	PERSON
bibechana-74596	214	55	d. j. fox	PERSON
bibechana-74596	215	1	16	CARDINAL
bibechana-74596	215	2	2016	DATE
bibechana-74596	216	1	8	CARDINAL
bibechana-74596	216	2	c. lee	PERSON
bibechana-74596	216	3	w. yang	PERSON
bibechana-74596	216	4	r. g. parr	PERSON
bibechana-74596	220	1	37:785–789	CARDINAL
bibechana-74596	220	2	1988	DATE
bibechana-74596	221	1	9	CARDINAL
bibechana-74596	221	2	r. g. parr	PERSON
bibechana-74596	221	3	w. yang	PERSON
bibechana-74596	223	1	oxford	NORP
bibechana-74596	224	1	new york	GPE
bibechana-74596	224	2	ny	GPE
bibechana-74596	224	3	1 edition	QUANTITY
bibechana-74596	224	4	1994	DATE
bibechana-74596	225	1	10	CARDINAL
bibechana-74596	225	2	a. d.	PERSON
bibechana-74596	229	1	j. chem	ORG
bibechana-74596	230	1	phys.	ORG
bibechana-74596	230	2	98:5648–5652	CARDINAL
bibechana-74596	230	3	1993	DATE
bibechana-74596	231	1	11	CARDINAL
bibechana-74596	231	2	t. h.	PERSON
bibechana-74596	233	1	i.	PERSON
bibechana-74596	234	1	j. chem	ORG
bibechana-74596	235	1	phys.	ORG
bibechana-74596	235	2	90:1007–1023	CARDINAL
bibechana-74596	235	3	1989	DATE
bibechana-74596	236	1	12	CARDINAL
bibechana-74596	236	2	w. kohn	PERSON
bibechana-74596	239	1	136	CARDINAL
bibechana-74596	239	2	1964	DATE
bibechana-74596	240	1	13	CARDINAL
bibechana-74596	240	2	r. dennington	PERSON
bibechana-74596	240	3	t. a. keith	PERSON
bibechana-74596	240	4	j. millam	PERSON
bibechana-74596	241	1	06	CARDINAL
bibechana-74596	242	1	shawnee mission	PERSON
bibechana-74596	242	2	ks	GPE
bibechana-74596	242	3	2016	DATE
bibechana-74596	243	1	14	CARDINAL
bibechana-74596	243	2	t. a. keith	PERSON
bibechana-74596	244	1	aimall version	PERSON
bibechana-74596	244	2	19.10.12	CARDINAL
bibechana-74596	244	3	2019	DATE
bibechana-74596	245	1	15	CARDINAL
bibechana-74596	245	2	r. f. w. bader	PERSON
bibechana-74596	247	1	clarendon	GPE
bibechana-74596	247	2	oxford university press	ORG
bibechana-74596	248	1	oxford	NORP
bibechana-74596	249	1	new york	GPE
bibechana-74596	249	2	1994	DATE
bibechana-74596	250	1	16	CARDINAL
bibechana-74596	250	2	f. chen	PERSON
bibechana-74596	251	1	multiwfn	PERSON
bibechana-74596	252	1	j. comput	PERSON
bibechana-74596	253	1	33:580–592	CARDINAL
bibechana-74596	253	2	2012	DATE
bibechana-74596	254	1	17	CARDINAL
bibechana-74596	254	2	w. humphrey	PERSON
bibechana-74596	254	3	a. dalke	PERSON
bibechana-74596	254	4	k. schulten	PERSON
bibechana-74596	255	1	vmd	PERSON
bibechana-74596	256	1	j. mol.	PERSON
bibechana-74596	256	2	14:33–38, 1996	DATE
bibechana-74596	257	1	18	CARDINAL
bibechana-74596	257	2	a. j. olson	PERSON
bibechana-74596	258	1	autodock vina	PERSON
bibechana-74596	259	1	j. comput	PERSON
bibechana-74596	261	1	31:455–461, 2010	DATE
bibechana-74596	262	1	19	CARDINAL
bibechana-74596	262	2	4.5	CARDINAL
bibechana-74596	263	1	san diego	GPE
bibechana-74596	263	2	2009	DATE
bibechana-74596	264	1	20	CARDINAL
bibechana-74596	264	2	n. m. o’boyle	PERSON
bibechana-74596	264	3	a. l. tenderholt	PERSON
bibechana-74596	264	4	k. m. langner	PERSON
bibechana-74596	266	1	j. comput	PERSON
bibechana-74596	267	1	29(5):839–845, 2008	DATE
bibechana-74596	268	1	21	CARDINAL
bibechana-74596	268	2	p. l. a. popelier	PERSON
bibechana-74596	270	1	j. phys	PERSON
bibechana-74596	271	1	chem.	ORG
bibechana-74596	271	2	99:9747–9754, 1995	DATE
bibechana-74596	272	1	22	CARDINAL
bibechana-74596	272	2	i. rozas	PERSON
bibechana-74596	272	3	i. alkorta	PERSON
bibechana-74596	272	4	j. elguero	PERSON
bibechana-74596	274	1	j. am	PERSON
bibechana-74596	276	1	122:11154–11161, 2000	DATE
bibechana-74596	277	1	23	CARDINAL
bibechana-74596	277	2	m. yar	PERSON
bibechana-74596	277	3	m. ans	PERSON
bibechana-74596	277	4	m. a. gilani	PERSON
bibechana-74596	277	5	r. ludwig	PERSON
bibechana-74596	277	6	m. a. hashmi	PERSON
bibechana-74596	277	7	m. hussain	PERSON
bibechana-74596	277	8	s. muhammad	PERSON
bibechana-74596	277	9	k. ayub	PERSON
bibechana-74596	278	1	ctf-0	ORG
bibechana-74596	279	1	rsc adv.	PERSON
bibechana-74596	279	2	12:3909–3923	CARDINAL
bibechana-74596	279	3	2022	CARDINAL
bibechana-74596	280	1	24	CARDINAL
bibechana-74596	280	2	e. r. johnson	PERSON
bibechana-74596	280	3	s. keinan	PERSON
bibechana-74596	280	4	j. contreras-garcía	PERSON
bibechana-74596	280	5	a. j. cohen	PERSON
bibechana-74596	280	6	w. yang	PERSON
bibechana-74596	282	1	j. am	PERSON
bibechana-74596	284	1	132:6498–6506, 2010	DATE
bibechana-74596	285	1	25	CARDINAL
bibechana-74596	285	2	t. r. paneru	PERSON
bibechana-74596	285	3	m. k. chaudhary	PERSON
bibechana-74596	285	4	b. d. joshi	PERSON
bibechana-74596	286	1	cocrystal	ORG
bibechana-74596	286	2	benznidazole	GPE
bibechana-74596	287	1	j. mol.	PERSON
bibechana-74596	287	2	30:378	DATE
bibechana-74596	287	3	2024	DATE
bibechana-74596	288	1	26	CARDINAL
bibechana-74596	288	2	g. a. guirgis	PERSON
bibechana-74596	288	3	p. klaboe	PERSON
bibechana-74596	288	4	s. shen	PERSON
bibechana-74596	288	5	d. l. powell	PERSON
bibechana-74596	288	6	a. gruodis	PERSON
bibechana-74596	288	7	aleksa	NORP
bibechana-74596	288	8	c. j. nielsen	PERSON
bibechana-74596	288	9	j. tao	PERSON
bibechana-74596	288	10	c. zheng	PERSON
bibechana-74596	288	11	j. r. durig	PERSON
bibechana-74596	291	1	j. raman spectrosc	ORG
bibechana-74596	292	1	34(4):322–336	DATE
bibechana-74596	292	2	2003	DATE
bibechana-74596	293	1	27	CARDINAL
bibechana-74596	293	2	p. l. polavarapu	PERSON
bibechana-74596	295	1	j. phys	ORG
bibechana-74596	297	1	94(21):8106–8112, 1990	DATE
bibechana-74596	298	1	28	CARDINAL
bibechana-74596	298	2	m. p. andersson	PERSON
bibechana-74596	299	1	6-311+g(d	CARDINAL
bibechana-74596	300	1	j. phys	PERSON
bibechana-74596	302	1	109(12):2937–2941, 2005	DATE
bibechana-74596	303	1	29	CARDINAL
bibechana-74596	303	2	r. m. silverstein	PERSON
bibechana-74596	303	3	g. c. bassler	PERSON
bibechana-74596	303	4	t. c. morrill	PERSON
bibechana-74596	304	1	spectrometric	PERSON
bibechana-74596	305	1	john wiley	PERSON
bibechana-74596	305	2	new york	GPE
bibechana-74596	305	3	4 edition	QUANTITY
bibechana-74596	305	4	1981	DATE
bibechana-74596	306	1	30	CARDINAL
bibechana-74596	306	2	j. mohan	PERSON
bibechana-74596	307	1	narosa publishing house	ORG
bibechana-74596	307	2	new delhi	GPE
bibechana-74596	307	3	2 edition	QUANTITY
bibechana-74596	307	4	2009	DATE
bibechana-74596	308	1	manoj kumar chaudhary	PERSON
bibechana-74596	308	2	22	CARDINAL
bibechana-74596	308	3	2025	CARDINAL
bibechana-74596	308	4	205	CARDINAL
bibechana-74596	308	5	31	CARDINAL
bibechana-74596	308	6	n. b. colthup	PERSON
bibechana-74596	308	7	l. h. daly	PERSON
bibechana-74596	308	8	s. e. wiberley	PERSON
bibechana-74596	310	1	new york	GPE
bibechana-74596	310	2	1990	DATE
bibechana-74596	311	1	32	CARDINAL
bibechana-74596	311	2	j. s. murray	PERSON
bibechana-74596	314	1	wiley	PERSON
bibechana-74596	314	2	1 edition	QUANTITY
bibechana-74596	314	3	1998	DATE
bibechana-74596	315	1	33	CARDINAL
bibechana-74596	315	2	t. r. paneru	PERSON
bibechana-74596	315	3	m. k. chaudhary	PERSON
bibechana-74596	315	4	tandon	GPE
bibechana-74596	315	5	t. chaudhary	PERSON
bibechana-74596	315	6	b. d. joshi	PERSON
bibechana-74596	316	1	dft	ORG
bibechana-74596	319	1	8:100641	CARDINAL
bibechana-74596	319	2	2024	DATE
bibechana-74596	320	1	34	CARDINAL
bibechana-74596	320	2	m. k. chaudhary	PERSON
bibechana-74596	320	3	s. pandey	PERSON
bibechana-74596	320	4	tandon	GPE
bibechana-74596	320	5	first	ORDINAL
bibechana-74596	320	6	dft	ORG
bibechana-74596	321	1	2024	DATE
bibechana-74596	322	1	35	CARDINAL
bibechana-74596	322	2	a. mandru	PERSON
bibechana-74596	322	3	j. mane	PERSON
bibechana-74596	322	4	r. mandapati	PERSON
bibechana-74596	324	1	2023	CARDINAL
bibechana-74596	325	1	36	CARDINAL
bibechana-74596	325	2	a. ciesielska	PERSON
bibechana-74596	325	3	j. brzeski	PERSON
bibechana-74596	325	4	d. zarzeczańska	PERSON
bibechana-74596	325	5	m. stasiuk	PERSON
bibechana-74596	325	6	m. makowski	PERSON
bibechana-74596	325	7	s. brzeska	PERSON
bibechana-74596	327	1	spectrochimica acta	PERSON
bibechana-74596	327	2	316:124313	CARDINAL
bibechana-74596	327	3	2024	DATE
bibechana-74596	328	1	37	CARDINAL
bibechana-74596	328	2	c. s. abraham	PERSON
bibechana-74596	328	3	s. muthu	PERSON
bibechana-74596	328	4	j. c. prasana	PERSON
bibechana-74596	328	5	s. armaković	PERSON
bibechana-74596	328	6	s. j. armaković	PERSON
bibechana-74596	328	7	b. geoffrey	PERSON
bibechana-74596	329	1	dft	ORG
bibechana-74596	330	1	spectrochim	PERSON
bibechana-74596	331	1	acta	PERSON
bibechana-74596	331	2	biomol	PERSON
bibechana-74596	332	1	spectrosc	PERSON
bibechana-74596	333	1	222:117188	CARDINAL
bibechana-74596	333	2	2019	DATE
bibechana-74596	334	1	38	CARDINAL
bibechana-74596	334	2	a. singhal	PERSON
bibechana-74596	334	3	b. chopra	PERSON
bibechana-74596	334	4	a. k. dhingra	PERSON
bibechana-74596	334	5	a. jain	PERSON
bibechana-74596	334	6	j. chaudhary	PERSON
bibechana-74596	336	1	curr	ORG
bibechana-74596	338	1	20(3):161–177	DATE
bibechana-74596	338	2	2024	DATE
bibechana-74596	339	1	39	CARDINAL
bibechana-74596	339	2	m. k. chaudhary	PERSON
bibechana-74596	339	3	p. prajapati	PERSON
bibechana-74596	339	4	k. srivastava	PERSON
bibechana-74596	339	5	k. f. silva	PERSON
bibechana-74596	339	6	b. d. joshi	PERSON
bibechana-74596	339	7	tandon	GPE
bibechana-74596	339	8	a. p. ayala	PERSON
bibechana-74596	341	1	j. mol	PERSON
bibechana-74596	341	2	2021	CARDINAL
bibechana-74596	342	1	40	CARDINAL
bibechana-74596	342	2	m. k. chaudhary	PERSON
bibechana-74596	342	3	a. srivastava	PERSON
bibechana-74596	342	4	k. k. singh	PERSON
bibechana-74596	342	5	b. d. joshi	PERSON
bibechana-74596	343	1	dft	ORG
bibechana-74596	345	1	theor	PERSON
bibechana-74596	345	2	chem.	ORG
bibechana-74596	345	3	1191:113031	DATE
bibechana-74596	345	4	2020	DATE
bibechana-74596	346	1	41	CARDINAL
bibechana-74596	346	2	a. daina	PERSON
bibechana-74596	346	3	o. michielin	PERSON
bibechana-74596	348	1	47(w1):w357	CARDINAL
bibechana-74596	348	2	2019	DATE
bibechana-74596	349	1	42	CARDINAL
bibechana-74596	349	2	b. beran	PERSON
bibechana-74596	349	3	c. bi	PERSON
bibechana-74596	349	4	w. f. bluhm	PERSON
bibechana-74596	349	5	d. dimitropoulos	PERSON
bibechana-74596	349	6	d. s. goodsell	PERSON
bibechana-74596	349	7	a. prlić	PERSON
bibechana-74596	349	8	m. quesada	PERSON
bibechana-74596	349	9	g. b. quinn	PERSON
bibechana-74596	349	10	j. d. westbrook	PERSON
bibechana-74596	349	11	j. young	PERSON
bibechana-74596	349	12	b. yukich	PERSON
bibechana-74596	349	13	c. zardecki	PERSON
bibechana-74596	349	14	h. m. berman	PERSON
bibechana-74596	349	15	e. bourne	PERSON
bibechana-74596	351	1	39	CARDINAL
bibechana-74596	351	2	d401, 2011	DATE
bibechana-74596	352	1	43	CARDINAL
bibechana-74596	352	2	m. k. chaudhary	PERSON
bibechana-74596	352	3	b. maharjan	PERSON
bibechana-74596	352	4	g. s. verma	PERSON
bibechana-74596	352	5	r. k. shukla	PERSON
bibechana-74596	353	1	dft	ORG
bibechana-74596	354	1	j. sci.	PERSON
bibechana-74596	354	2	1:84–91	DATE
bibechana-74596	354	3	2024	DATE