id	sid	tid	token	lemma	pos
3484zg67v5b	1	1	the	the	DET
3484zg67v5b	1	2	computational	computational	ADJ
3484zg67v5b	1	3	chemistry	chemistry	NOUN
3484zg67v5b	1	4	community	community	NOUN
3484zg67v5b	1	5	has	have	AUX
3484zg67v5b	1	6	long	long	ADV
3484zg67v5b	1	7	sought	seek	VERB
3484zg67v5b	1	8	to	to	PART
3484zg67v5b	1	9	develop	develop	VERB
3484zg67v5b	1	10	predictive	predictive	ADJ
3484zg67v5b	1	11	methods	method	NOUN
3484zg67v5b	1	12	to	to	PART
3484zg67v5b	1	13	accelerate	accelerate	VERB
3484zg67v5b	1	14	experimental	experimental	ADJ
3484zg67v5b	1	15	studies	study	NOUN
3484zg67v5b	1	16	.	.	PUNCT
3484zg67v5b	2	1	understanding	understand	VERB
3484zg67v5b	2	2	chemical	chemical	NOUN
3484zg67v5b	2	3	transformations	transformation	NOUN
3484zg67v5b	2	4	is	be	AUX
3484zg67v5b	2	5	a	a	DET
3484zg67v5b	2	6	critical	critical	ADJ
3484zg67v5b	2	7	step	step	NOUN
3484zg67v5b	2	8	in	in	ADP
3484zg67v5b	2	9	downstream	downstream	ADJ
3484zg67v5b	2	10	applications	application	NOUN
3484zg67v5b	2	11	and	and	CCONJ
3484zg67v5b	2	12	studies	study	NOUN
3484zg67v5b	2	13	of	of	ADP
3484zg67v5b	2	14	any	any	DET
3484zg67v5b	2	15	given	give	VERB
3484zg67v5b	2	16	reaction	reaction	NOUN
3484zg67v5b	2	17	including	include	VERB
3484zg67v5b	2	18	the	the	DET
3484zg67v5b	2	19	development	development	NOUN
3484zg67v5b	2	20	of	of	ADP
3484zg67v5b	2	21	complimentary	complimentary	ADJ
3484zg67v5b	2	22	methodologies	methodology	NOUN
3484zg67v5b	2	23	.	.	PUNCT
3484zg67v5b	3	1	the	the	DET
3484zg67v5b	3	2	development	development	NOUN
3484zg67v5b	3	3	of	of	ADP
3484zg67v5b	3	4	predictive	predictive	ADJ
3484zg67v5b	3	5	methods	method	NOUN
3484zg67v5b	3	6	in	in	ADP
3484zg67v5b	3	7	organic	organic	ADJ
3484zg67v5b	3	8	chemistry	chemistry	NOUN
3484zg67v5b	3	9	heavily	heavily	ADV
3484zg67v5b	3	10	relies	rely	VERB
3484zg67v5b	3	11	on	on	ADP
3484zg67v5b	3	12	a	a	DET
3484zg67v5b	3	13	thorough	thorough	ADJ
3484zg67v5b	3	14	understanding	understanding	NOUN
3484zg67v5b	3	15	of	of	ADP
3484zg67v5b	3	16	mechanism	mechanism	NOUN
3484zg67v5b	3	17	.	.	PUNCT
3484zg67v5b	4	1	this	this	PRON
3484zg67v5b	4	2	is	be	AUX
3484zg67v5b	4	3	especially	especially	ADV
3484zg67v5b	4	4	true	true	ADJ
3484zg67v5b	4	5	when	when	SCONJ
3484zg67v5b	4	6	predicting	predict	VERB
3484zg67v5b	4	7	stereoselectivity	stereoselectivity	NOUN
3484zg67v5b	4	8	of	of	ADP
3484zg67v5b	4	9	a	a	DET
3484zg67v5b	4	10	given	give	VERB
3484zg67v5b	4	11	reaction	reaction	NOUN
3484zg67v5b	4	12	,	,	PUNCT
3484zg67v5b	4	13	where	where	SCONJ
3484zg67v5b	4	14	properly	properly	ADV
3484zg67v5b	4	15	identifying	identify	VERB
3484zg67v5b	4	16	the	the	DET
3484zg67v5b	4	17	stereodetermining	stereodetermine	VERB
3484zg67v5b	4	18	step	step	NOUN
3484zg67v5b	4	19	is	be	AUX
3484zg67v5b	4	20	crucial	crucial	ADJ
3484zg67v5b	4	21	,	,	PUNCT
3484zg67v5b	4	22	otherwise	otherwise	ADV
3484zg67v5b	4	23	the	the	DET
3484zg67v5b	4	24	model	model	NOUN
3484zg67v5b	4	25	's	's	PART
3484zg67v5b	4	26	accuracy	accuracy	NOUN
3484zg67v5b	4	27	will	will	AUX
3484zg67v5b	4	28	suffer	suffer	VERB
3484zg67v5b	4	29	,	,	PUNCT
3484zg67v5b	4	30	ultimately	ultimately	ADV
3484zg67v5b	4	31	leaving	leave	VERB
3484zg67v5b	4	32	predictions	prediction	NOUN
3484zg67v5b	4	33	unreliable	unreliable	ADJ
3484zg67v5b	4	34	.	.	PUNCT
3484zg67v5b	5	1	the	the	DET
3484zg67v5b	5	2	quantum	quantum	PROPN
3484zg67v5b	5	3	guided	guide	VERB
3484zg67v5b	5	4	molecular	molecular	ADJ
3484zg67v5b	5	5	mechanics	mechanic	NOUN
3484zg67v5b	5	6	(	(	PUNCT
3484zg67v5b	5	7	q2	q2	PROPN
3484zg67v5b	5	8	mm	mm	PROPN
3484zg67v5b	5	9	)	)	PUNCT
3484zg67v5b	5	10	method	method	NOUN
3484zg67v5b	5	11	allows	allow	VERB
3484zg67v5b	5	12	for	for	ADP
3484zg67v5b	5	13	the	the	DET
3484zg67v5b	5	14	development	development	NOUN
3484zg67v5b	5	15	of	of	ADP
3484zg67v5b	5	16	transition	transition	NOUN
3484zg67v5b	5	17	state	state	NOUN
3484zg67v5b	5	18	force	force	NOUN
3484zg67v5b	5	19	field	field	NOUN
3484zg67v5b	5	20	(	(	PUNCT
3484zg67v5b	5	21	tsff	tsff	NOUN
3484zg67v5b	5	22	)	)	PUNCT
3484zg67v5b	5	23	parameters	parameter	NOUN
3484zg67v5b	5	24	that	that	PRON
3484zg67v5b	5	25	can	can	AUX
3484zg67v5b	5	26	be	be	AUX
3484zg67v5b	5	27	utilized	utilize	VERB
3484zg67v5b	5	28	in	in	ADP
3484zg67v5b	5	29	the	the	DET
3484zg67v5b	5	30	prediction	prediction	NOUN
3484zg67v5b	5	31	of	of	ADP
3484zg67v5b	5	32	stereoisomer	stereoisomer	NOUN
3484zg67v5b	5	33	ratios	ratio	NOUN
3484zg67v5b	5	34	.	.	PUNCT
3484zg67v5b	6	1	this	this	DET
3484zg67v5b	6	2	method	method	NOUN
3484zg67v5b	6	3	relies	rely	VERB
3484zg67v5b	6	4	on	on	ADP
3484zg67v5b	6	5	understanding	understand	VERB
3484zg67v5b	6	6	the	the	DET
3484zg67v5b	6	7	stereodetermining	stereodetermine	VERB
3484zg67v5b	6	8	step	step	NOUN
3484zg67v5b	6	9	for	for	ADP
3484zg67v5b	6	10	the	the	DET
3484zg67v5b	6	11	reaction	reaction	NOUN
3484zg67v5b	6	12	of	of	ADP
3484zg67v5b	6	13	interest	interest	NOUN
3484zg67v5b	6	14	and	and	CCONJ
3484zg67v5b	6	15	allows	allow	VERB
3484zg67v5b	6	16	one	one	PRON
3484zg67v5b	6	17	to	to	PART
3484zg67v5b	6	18	quickly	quickly	ADV
3484zg67v5b	6	19	screen	screen	VERB
3484zg67v5b	6	20	chiral	chiral	ADJ
3484zg67v5b	6	21	ligand	ligand	NOUN
3484zg67v5b	6	22	libraries	library	NOUN
3484zg67v5b	6	23	,	,	PUNCT
3484zg67v5b	6	24	identifying	identify	VERB
3484zg67v5b	6	25	the	the	DET
3484zg67v5b	6	26	highest	high	ADJ
3484zg67v5b	6	27	performing	perform	VERB
3484zg67v5b	6	28	ligand	ligand	NOUN
3484zg67v5b	6	29	for	for	ADP
3484zg67v5b	6	30	the	the	DET
3484zg67v5b	6	31	transformation	transformation	NOUN
3484zg67v5b	6	32	.	.	PUNCT
3484zg67v5b	7	1	this	this	DET
3484zg67v5b	7	2	thesis	thesis	NOUN
3484zg67v5b	7	3	describes	describe	VERB
3484zg67v5b	7	4	the	the	DET
3484zg67v5b	7	5	density	density	NOUN
3484zg67v5b	7	6	functional	functional	ADJ
3484zg67v5b	7	7	theory	theory	NOUN
3484zg67v5b	7	8	(	(	PUNCT
3484zg67v5b	7	9	dft	dft	NOUN
3484zg67v5b	7	10	)	)	PUNCT
3484zg67v5b	7	11	study	study	NOUN
3484zg67v5b	7	12	of	of	ADP
3484zg67v5b	7	13	3	3	NUM
3484zg67v5b	7	14	reaction	reaction	NOUN
3484zg67v5b	7	15	mechanisms	mechanism	NOUN
3484zg67v5b	7	16	,	,	PUNCT
3484zg67v5b	7	17	whereby	whereby	SCONJ
3484zg67v5b	7	18	the	the	DET
3484zg67v5b	7	19	first	first	ADJ
3484zg67v5b	7	20	investigates	investigate	VERB
3484zg67v5b	7	21	the	the	DET
3484zg67v5b	7	22	ni	ni	PROPN
3484zg67v5b	7	23	-	-	ADJ
3484zg67v5b	7	24	catalyzed	catalyze	VERB
3484zg67v5b	7	25	conjugate	conjugate	NOUN
3484zg67v5b	7	26	addition	addition	NOUN
3484zg67v5b	7	27	of	of	ADP
3484zg67v5b	7	28	trialkylboranes	trialkylborane	NOUN
3484zg67v5b	7	29	to	to	ADP
3484zg67v5b	7	30	α	α	PROPN
3484zg67v5b	7	31	,	,	PUNCT
3484zg67v5b	7	32	β	β	NOUN
3484zg67v5b	7	33	–	–	PUNCT
3484zg67v5b	7	34	unsaturated	unsaturated	ADJ
3484zg67v5b	7	35	esters	ester	NOUN
3484zg67v5b	7	36	.	.	PUNCT
3484zg67v5b	8	1	the	the	DET
3484zg67v5b	8	2	proposed	propose	VERB
3484zg67v5b	8	3	intramolecular	intramolecular	ADJ
3484zg67v5b	8	4	transmetalation	transmetalation	NOUN
3484zg67v5b	8	5	proved	prove	VERB
3484zg67v5b	8	6	to	to	PART
3484zg67v5b	8	7	be	be	AUX
3484zg67v5b	8	8	energetically	energetically	ADV
3484zg67v5b	8	9	infeasible	infeasible	ADJ
3484zg67v5b	8	10	,	,	PUNCT
3484zg67v5b	8	11	leading	lead	VERB
3484zg67v5b	8	12	to	to	ADP
3484zg67v5b	8	13	alternative	alternative	ADJ
3484zg67v5b	8	14	transmetalation	transmetalation	NOUN
3484zg67v5b	8	15	pathways	pathway	NOUN
3484zg67v5b	8	16	being	be	AUX
3484zg67v5b	8	17	examined	examine	VERB
3484zg67v5b	8	18	.	.	PUNCT
3484zg67v5b	9	1	the	the	DET
3484zg67v5b	9	2	second	second	ADJ
3484zg67v5b	9	3	study	study	NOUN
3484zg67v5b	9	4	focused	focus	VERB
3484zg67v5b	9	5	on	on	ADP
3484zg67v5b	9	6	the	the	DET
3484zg67v5b	9	7	mechanistic	mechanistic	ADJ
3484zg67v5b	9	8	differences	difference	NOUN
3484zg67v5b	9	9	between	between	ADP
3484zg67v5b	9	10	the	the	DET
3484zg67v5b	9	11	underlying	underlie	VERB
3484zg67v5b	9	12	vinyl	vinyl	NOUN
3484zg67v5b	9	13	cyclopropane	cyclopropane	NOUN
3484zg67v5b	9	14	rearrangement	rearrangement	NOUN
3484zg67v5b	9	15	in	in	ADP
3484zg67v5b	9	16	vinyl	vinyl	NOUN
3484zg67v5b	9	17	isocyanates	isocyanate	NOUN
3484zg67v5b	9	18	and	and	CCONJ
3484zg67v5b	9	19	vinyl	vinyl	NOUN
3484zg67v5b	9	20	ketenes	ketene	NOUN
3484zg67v5b	9	21	.	.	PUNCT
3484zg67v5b	10	1	the	the	DET
3484zg67v5b	10	2	third	third	ADJ
3484zg67v5b	10	3	study	study	NOUN
3484zg67v5b	10	4	sought	seek	VERB
3484zg67v5b	10	5	to	to	PART
3484zg67v5b	10	6	understand	understand	VERB
3484zg67v5b	10	7	the	the	DET
3484zg67v5b	10	8	observed	observed	ADJ
3484zg67v5b	10	9	alkene	alkene	NOUN
3484zg67v5b	10	10	regioselectivity	regioselectivity	NOUN
3484zg67v5b	10	11	in	in	ADP
3484zg67v5b	10	12	the	the	DET
3484zg67v5b	10	13	[	[	X
3484zg67v5b	10	14	3	3	NUM
3484zg67v5b	10	15	+	+	NUM
3484zg67v5b	10	16	1]-cycloaddition	1]-cycloaddition	NUM
3484zg67v5b	10	17	of	of	ADP
3484zg67v5b	10	18	pd	pd	PROPN
3484zg67v5b	10	19	-	-	PUNCT
3484zg67v5b	10	20	carbenoids	carbenoid	NOUN
3484zg67v5b	10	21	and	and	CCONJ
3484zg67v5b	10	22	trimethylene	trimethylene	ADJ
3484zg67v5b	10	23	methane	methane	NOUN
3484zg67v5b	10	24	reagents	reagent	NOUN
3484zg67v5b	10	25	.	.	PUNCT
3484zg67v5b	11	1	additionally	additionally	ADV
3484zg67v5b	11	2	,	,	PUNCT
3484zg67v5b	11	3	the	the	DET
3484zg67v5b	11	4	experimental	experimental	ADJ
3484zg67v5b	11	5	verification	verification	NOUN
3484zg67v5b	11	6	of	of	ADP
3484zg67v5b	11	7	q2	q2	PROPN
3484zg67v5b	11	8	mm	mm	NOUN
3484zg67v5b	11	9	predictions	prediction	NOUN
3484zg67v5b	11	10	for	for	ADP
3484zg67v5b	11	11	the	the	DET
3484zg67v5b	11	12	pd1,4	pd1,4	ADJ
3484zg67v5b	11	13	-	-	PUNCT
3484zg67v5b	11	14	addition	addition	NOUN
3484zg67v5b	11	15	of	of	ADP
3484zg67v5b	11	16	aryl	aryl	ADJ
3484zg67v5b	11	17	boronic	boronic	ADJ
3484zg67v5b	11	18	acids	acid	NOUN
3484zg67v5b	11	19	and	and	CCONJ
3484zg67v5b	11	20	cyclic	cyclic	ADJ
3484zg67v5b	11	21	enones	enones	PROPN
3484zg67v5b	11	22	is	be	AUX
3484zg67v5b	11	23	presented	present	VERB
3484zg67v5b	11	24	here	here	ADV
3484zg67v5b	11	25	,	,	PUNCT
3484zg67v5b	11	26	where	where	SCONJ
3484zg67v5b	11	27	predictions	prediction	NOUN
3484zg67v5b	11	28	pointed	point	VERB
3484zg67v5b	11	29	towards	towards	ADP
3484zg67v5b	11	30	a	a	DET
3484zg67v5b	11	31	group	group	NOUN
3484zg67v5b	11	32	of	of	ADP
3484zg67v5b	11	33	ligands	ligand	NOUN
3484zg67v5b	11	34	that	that	PRON
3484zg67v5b	11	35	could	could	AUX
3484zg67v5b	11	36	flip	flip	VERB
3484zg67v5b	11	37	the	the	DET
3484zg67v5b	11	38	observed	observed	ADJ
3484zg67v5b	11	39	stereoselectivity	stereoselectivity	NOUN
3484zg67v5b	11	40	while	while	SCONJ
3484zg67v5b	11	41	retaining	retain	VERB
3484zg67v5b	11	42	the	the	DET
3484zg67v5b	11	43	stereochemistry	stereochemistry	NOUN
3484zg67v5b	11	44	of	of	ADP
3484zg67v5b	11	45	the	the	DET
3484zg67v5b	11	46	ligand	ligand	NOUN
3484zg67v5b	11	47	.	.	PUNCT
3484zg67v5b	12	1	lastly	lastly	ADV
3484zg67v5b	12	2	,	,	PUNCT
3484zg67v5b	12	3	progress	progress	VERB
3484zg67v5b	12	4	towards	towards	ADP
3484zg67v5b	12	5	the	the	DET
3484zg67v5b	12	6	development	development	NOUN
3484zg67v5b	12	7	of	of	ADP
3484zg67v5b	12	8	a	a	DET
3484zg67v5b	12	9	tsff	tsff	NOUN
3484zg67v5b	12	10	describing	describe	VERB
3484zg67v5b	12	11	the	the	DET
3484zg67v5b	12	12	ir	ir	ADJ
3484zg67v5b	12	13	-	-	PUNCT
3484zg67v5b	12	14	catalyzed	catalyzed	ADJ
3484zg67v5b	12	15	hydroamination	hydroamination	NOUN
3484zg67v5b	12	16	of	of	ADP
3484zg67v5b	12	17	unactivated	unactivated	ADJ
3484zg67v5b	12	18	alkenes	alkene	NOUN
3484zg67v5b	12	19	is	be	AUX
3484zg67v5b	12	20	described	describe	VERB
3484zg67v5b	12	21	.	.	PUNCT