id	sid	tid	token	lemma	pos
0z708w34j99	1	1	the	the	DET
0z708w34j99	1	2	use	use	NOUN
0z708w34j99	1	3	of	of	ADP
0z708w34j99	1	4	a	a	DET
0z708w34j99	1	5	nitrile	nitrile	ADJ
0z708w34j99	1	6	vibration	vibration	NOUN
0z708w34j99	1	7	to	to	PART
0z708w34j99	1	8	measure	measure	VERB
0z708w34j99	1	9	structure	structure	NOUN
0z708w34j99	1	10	and	and	CCONJ
0z708w34j99	1	11	dynamical	dynamical	ADJ
0z708w34j99	1	12	properties	property	NOUN
0z708w34j99	1	13	of	of	ADP
0z708w34j99	1	14	complex	complex	ADJ
0z708w34j99	1	15	chemical	chemical	ADJ
0z708w34j99	1	16	and	and	CCONJ
0z708w34j99	1	17	biochemical	biochemical	ADJ
0z708w34j99	1	18	systems	system	NOUN
0z708w34j99	1	19	with	with	ADP
0z708w34j99	1	20	sub	sub	ADJ
0z708w34j99	1	21	-	-	ADJ
0z708w34j99	1	22	picosecond	picosecond	ADJ
0z708w34j99	1	23	resolution	resolution	NOUN
0z708w34j99	1	24	has	have	AUX
0z708w34j99	1	25	been	be	AUX
0z708w34j99	1	26	investigated	investigate	VERB
0z708w34j99	1	27	computationally	computationally	ADV
0z708w34j99	1	28	.	.	PUNCT
0z708w34j99	2	1	the	the	DET
0z708w34j99	2	2	nitrile	nitrile	ADJ
0z708w34j99	2	3	functional	functional	ADJ
0z708w34j99	2	4	group	group	NOUN
0z708w34j99	2	5	is	be	AUX
0z708w34j99	2	6	an	an	DET
0z708w34j99	2	7	interesting	interesting	ADJ
0z708w34j99	2	8	candidate	candidate	NOUN
0z708w34j99	2	9	for	for	ADP
0z708w34j99	2	10	use	use	NOUN
0z708w34j99	2	11	as	as	ADP
0z708w34j99	2	12	a	a	DET
0z708w34j99	2	13	vibrational	vibrational	ADJ
0z708w34j99	2	14	probe	probe	NOUN
0z708w34j99	2	15	because	because	SCONJ
0z708w34j99	2	16	it	it	PRON
0z708w34j99	2	17	has	have	VERB
0z708w34j99	2	18	a	a	DET
0z708w34j99	2	19	good	good	ADJ
0z708w34j99	2	20	infrared	infrared	ADJ
0z708w34j99	2	21	absorption	absorption	NOUN
0z708w34j99	2	22	coefficient	coefficient	NOUN
0z708w34j99	2	23	,	,	PUNCT
0z708w34j99	2	24	can	can	AUX
0z708w34j99	2	25	be	be	AUX
0z708w34j99	2	26	used	use	VERB
0z708w34j99	2	27	to	to	PART
0z708w34j99	2	28	monitor	monitor	VERB
0z708w34j99	2	29	hydrogen	hydrogen	NOUN
0z708w34j99	2	30	bonding	bonding	NOUN
0z708w34j99	2	31	environments	environment	NOUN
0z708w34j99	2	32	and	and	CCONJ
0z708w34j99	2	33	local	local	ADJ
0z708w34j99	2	34	electric	electric	ADJ
0z708w34j99	2	35	fields	field	NOUN
0z708w34j99	2	36	,	,	PUNCT
0z708w34j99	2	37	and	and	CCONJ
0z708w34j99	2	38	it	it	PRON
0z708w34j99	2	39	absorbs	absorb	VERB
0z708w34j99	2	40	in	in	ADP
0z708w34j99	2	41	an	an	DET
0z708w34j99	2	42	uncluttered	uncluttered	ADJ
0z708w34j99	2	43	region	region	NOUN
0z708w34j99	2	44	of	of	ADP
0z708w34j99	2	45	the	the	DET
0z708w34j99	2	46	infrared	infrared	ADJ
0z708w34j99	2	47	spectrum	spectrum	NOUN
0z708w34j99	2	48	.	.	PUNCT
0z708w34j99	3	1	the	the	DET
0z708w34j99	3	2	calculation	calculation	NOUN
0z708w34j99	3	3	of	of	ADP
0z708w34j99	3	4	vibrational	vibrational	ADJ
0z708w34j99	3	5	spectra	spectra	PROPN
0z708w34j99	3	6	allows	allow	VERB
0z708w34j99	3	7	for	for	ADP
0z708w34j99	3	8	a	a	DET
0z708w34j99	3	9	direct	direct	ADJ
0z708w34j99	3	10	connection	connection	NOUN
0z708w34j99	3	11	between	between	ADP
0z708w34j99	3	12	the	the	DET
0z708w34j99	3	13	atomistic	atomistic	ADJ
0z708w34j99	3	14	simulations	simulation	NOUN
0z708w34j99	3	15	and	and	CCONJ
0z708w34j99	3	16	the	the	DET
0z708w34j99	3	17	observed	observed	ADJ
0z708w34j99	3	18	experimental	experimental	ADJ
0z708w34j99	3	19	features	feature	NOUN
0z708w34j99	3	20	.	.	PUNCT
0z708w34j99	4	1	the	the	DET
0z708w34j99	4	2	nitrile	nitrile	PROPN
0z708w34j99	4	3	stretch	stretch	NOUN
0z708w34j99	4	4	infrared	infrared	ADJ
0z708w34j99	4	5	absorption	absorption	NOUN
0z708w34j99	4	6	line	line	NOUN
0z708w34j99	4	7	shape	shape	NOUN
0z708w34j99	4	8	was	be	AUX
0z708w34j99	4	9	calculated	calculate	VERB
0z708w34j99	4	10	for	for	ADP
0z708w34j99	4	11	dilute	dilute	NOUN
0z708w34j99	4	12	acetonitrile	acetonitrile	NOUN
0z708w34j99	4	13	in	in	ADP
0z708w34j99	4	14	water	water	NOUN
0z708w34j99	4	15	and	and	CCONJ
0z708w34j99	4	16	methanol	methanol	NOUN
0z708w34j99	4	17	using	use	VERB
0z708w34j99	4	18	a	a	DET
0z708w34j99	4	19	novel	novel	NOUN
0z708w34j99	4	20	optimized	optimize	VERB
0z708w34j99	4	21	quantum	quantum	NOUN
0z708w34j99	4	22	mechanics	mechanic	NOUN
0z708w34j99	4	23	/	/	SYM
0z708w34j99	4	24	molecular	molecular	ADJ
0z708w34j99	4	25	mechanics	mechanic	NOUN
0z708w34j99	4	26	(	(	PUNCT
0z708w34j99	4	27	oqm	oqm	PROPN
0z708w34j99	4	28	/	/	SYM
0z708w34j99	4	29	mm	mm	PROPN
0z708w34j99	4	30	)	)	PUNCT
0z708w34j99	4	31	methodology	methodology	NOUN
0z708w34j99	4	32	.	.	PUNCT
0z708w34j99	5	1	once	once	ADV
0z708w34j99	5	2	the	the	DET
0z708w34j99	5	3	oqm	oqm	PROPN
0z708w34j99	5	4	/	/	SYM
0z708w34j99	5	5	mm	mm	PROPN
0z708w34j99	5	6	methodology	methodology	NOUN
0z708w34j99	5	7	was	be	AUX
0z708w34j99	5	8	validated	validate	VERB
0z708w34j99	5	9	the	the	DET
0z708w34j99	5	10	chemical	chemical	NOUN
0z708w34j99	5	11	-	-	PUNCT
0z708w34j99	5	12	exchange	exchange	NOUN
0z708w34j99	5	13	two	two	NUM
0z708w34j99	5	14	-	-	PUNCT
0z708w34j99	5	15	dimensional	dimensional	ADJ
0z708w34j99	5	16	infrared	infrared	ADJ
0z708w34j99	5	17	spectra	spectra	NOUN
0z708w34j99	5	18	of	of	ADP
0z708w34j99	5	19	acetonitrile	acetonitrile	ADJ
0z708w34j99	5	20	in	in	ADP
0z708w34j99	5	21	methanol	methanol	NOUN
0z708w34j99	5	22	were	be	AUX
0z708w34j99	5	23	computed	compute	VERB
0z708w34j99	5	24	.	.	PUNCT
0z708w34j99	6	1	these	these	DET
0z708w34j99	6	2	calculations	calculation	NOUN
0z708w34j99	6	3	provide	provide	VERB
0z708w34j99	6	4	new	new	ADJ
0z708w34j99	6	5	insights	insight	NOUN
0z708w34j99	6	6	on	on	ADP
0z708w34j99	6	7	the	the	DET
0z708w34j99	6	8	dynamics	dynamic	NOUN
0z708w34j99	6	9	of	of	ADP
0z708w34j99	6	10	hydrogen	hydrogen	NOUN
0z708w34j99	6	11	bonding	bonding	NOUN
0z708w34j99	6	12	in	in	ADP
0z708w34j99	6	13	the	the	DET
0z708w34j99	6	14	acetonitrile	acetonitrile	ADJ
0z708w34j99	6	15	/	/	SYM
0z708w34j99	6	16	methanol	methanol	NOUN
0z708w34j99	6	17	mixture	mixture	NOUN
0z708w34j99	6	18	.	.	PUNCT
0z708w34j99	7	1	additionally	additionally	ADV
0z708w34j99	7	2	,	,	PUNCT
0z708w34j99	7	3	vibrational	vibrational	ADJ
0z708w34j99	7	4	frequencies	frequency	NOUN
0z708w34j99	7	5	of	of	ADP
0z708w34j99	7	6	the	the	DET
0z708w34j99	7	7	nitrile	nitrile	ADJ
0z708w34j99	7	8	vibration	vibration	NOUN
0z708w34j99	7	9	in	in	ADP
0z708w34j99	7	10	a	a	DET
0z708w34j99	7	11	cyanylated	cyanylate	VERB
0z708w34j99	7	12	cysteine	cysteine	NOUN
0z708w34j99	7	13	residue	residue	NOUN
0z708w34j99	7	14	at	at	ADP
0z708w34j99	7	15	a	a	DET
0z708w34j99	7	16	protein	protein	NOUN
0z708w34j99	7	17	-	-	PUNCT
0z708w34j99	7	18	protein	protein	NOUN
0z708w34j99	7	19	interface	interface	NOUN
0z708w34j99	7	20	have	have	AUX
0z708w34j99	7	21	been	be	AUX
0z708w34j99	7	22	calculated	calculate	VERB
0z708w34j99	7	23	,	,	PUNCT
0z708w34j99	7	24	with	with	ADP
0z708w34j99	7	25	the	the	DET
0z708w34j99	7	26	intent	intent	NOUN
0z708w34j99	7	27	of	of	ADP
0z708w34j99	7	28	understanding	understand	VERB
0z708w34j99	7	29	the	the	DET
0z708w34j99	7	30	experimentally	experimentally	ADV
0z708w34j99	7	31	observed	observe	VERB
0z708w34j99	7	32	vibrational	vibrational	ADJ
0z708w34j99	7	33	stark	stark	ADJ
0z708w34j99	7	34	shift	shift	NOUN
0z708w34j99	7	35	due	due	ADP
0z708w34j99	7	36	to	to	ADP
0z708w34j99	7	37	the	the	DET
0z708w34j99	7	38	electric	electric	ADJ
0z708w34j99	7	39	field	field	NOUN
0z708w34j99	7	40	of	of	ADP
0z708w34j99	7	41	the	the	DET
0z708w34j99	7	42	interface	interface	NOUN
0z708w34j99	7	43	.	.	PUNCT