id	sid	tid	token	lemma	pos
rj430290902	1	1	the	the	DET
rj430290902	1	2	computational	computational	ADJ
rj430290902	1	3	community	community	NOUN
rj430290902	1	4	has	have	AUX
rj430290902	1	5	long	long	ADV
rj430290902	1	6	promised	promise	VERB
rj430290902	1	7	predictive	predictive	ADJ
rj430290902	1	8	methods	method	NOUN
rj430290902	1	9	to	to	PART
rj430290902	1	10	accelerate	accelerate	VERB
rj430290902	1	11	experimental	experimental	ADJ
rj430290902	1	12	screening	screening	NOUN
rj430290902	1	13	methods	method	NOUN
rj430290902	1	14	.	.	PUNCT
rj430290902	2	1	predicting	predict	VERB
rj430290902	2	2	stereochemical	stereochemical	ADJ
rj430290902	2	3	outcomes	outcome	NOUN
rj430290902	2	4	is	be	AUX
rj430290902	2	5	of	of	ADP
rj430290902	2	6	high	high	ADJ
rj430290902	2	7	importance	importance	NOUN
rj430290902	2	8	due	due	ADP
rj430290902	2	9	to	to	ADP
rj430290902	2	10	the	the	DET
rj430290902	2	11	different	different	ADJ
rj430290902	2	12	biological	biological	ADJ
rj430290902	2	13	and	and	CCONJ
rj430290902	2	14	chemical	chemical	NOUN
rj430290902	2	15	properties	property	NOUN
rj430290902	2	16	of	of	ADP
rj430290902	2	17	stereoisomers	stereoisomer	NOUN
rj430290902	2	18	.	.	PUNCT
rj430290902	3	1	the	the	DET
rj430290902	3	2	quantum	quantum	NOUN
rj430290902	3	3	-	-	PUNCT
rj430290902	3	4	guided	guide	VERB
rj430290902	3	5	molecular	molecular	ADJ
rj430290902	3	6	mechanics	mechanic	NOUN
rj430290902	3	7	(	(	PUNCT
rj430290902	3	8	q2	q2	PROPN
rj430290902	3	9	mm	mm	PROPN
rj430290902	3	10	)	)	PUNCT
rj430290902	3	11	method	method	NOUN
rj430290902	3	12	allows	allow	VERB
rj430290902	3	13	the	the	DET
rj430290902	3	14	development	development	NOUN
rj430290902	3	15	of	of	ADP
rj430290902	3	16	transition	transition	NOUN
rj430290902	3	17	state	state	NOUN
rj430290902	3	18	force	force	NOUN
rj430290902	3	19	field	field	NOUN
rj430290902	3	20	(	(	PUNCT
rj430290902	3	21	tsff	tsff	NOUN
rj430290902	3	22	)	)	PUNCT
rj430290902	3	23	parameters	parameter	NOUN
rj430290902	3	24	which	which	PRON
rj430290902	3	25	can	can	AUX
rj430290902	3	26	be	be	AUX
rj430290902	3	27	used	use	VERB
rj430290902	3	28	to	to	PART
rj430290902	3	29	realize	realize	VERB
rj430290902	3	30	this	this	DET
rj430290902	3	31	goal	goal	NOUN
rj430290902	3	32	of	of	ADP
rj430290902	3	33	predicting	predict	VERB
rj430290902	3	34	stereoisomer	stereoisomer	NOUN
rj430290902	3	35	ratios	ratio	NOUN
rj430290902	3	36	.	.	PUNCT
rj430290902	4	1	these	these	DET
rj430290902	4	2	tsffs	tsffs	PROPN
rj430290902	4	3	combine	combine	VERB
rj430290902	4	4	chemical	chemical	ADJ
rj430290902	4	5	accuracy	accuracy	NOUN
rj430290902	4	6	with	with	ADP
rj430290902	4	7	fast	fast	ADJ
rj430290902	4	8	conformational	conformational	ADJ
rj430290902	4	9	sampling	sampling	NOUN
rj430290902	4	10	to	to	PART
rj430290902	4	11	describe	describe	VERB
rj430290902	4	12	diastereomeric	diastereomeric	NOUN
rj430290902	4	13	ts	ts	PROPN
rj430290902	4	14	ensembles	ensemble	NOUN
rj430290902	4	15	.	.	PUNCT
rj430290902	5	1	this	this	DET
rj430290902	5	2	thesis	thesis	NOUN
rj430290902	5	3	describes	describe	VERB
rj430290902	5	4	a	a	DET
rj430290902	5	5	new	new	ADJ
rj430290902	5	6	virtual	virtual	ADJ
rj430290902	5	7	screening	screening	NOUN
rj430290902	5	8	procedure	procedure	NOUN
rj430290902	5	9	that	that	PRON
rj430290902	5	10	brings	bring	VERB
rj430290902	5	11	predictive	predictive	ADJ
rj430290902	5	12	power	power	NOUN
rj430290902	5	13	closer	close	ADJ
rj430290902	5	14	to	to	ADP
rj430290902	5	15	experimentalists	experimentalist	NOUN
rj430290902	5	16	.	.	PUNCT
rj430290902	6	1	this	this	DET
rj430290902	6	2	virtual	virtual	ADJ
rj430290902	6	3	screening	screening	NOUN
rj430290902	6	4	procedure	procedure	NOUN
rj430290902	6	5	is	be	AUX
rj430290902	6	6	tested	test	VERB
rj430290902	6	7	with	with	ADP
rj430290902	6	8	two	two	NUM
rj430290902	6	9	tsffs	tsff	NOUN
rj430290902	6	10	that	that	PRON
rj430290902	6	11	have	have	AUX
rj430290902	6	12	been	be	AUX
rj430290902	6	13	developed	develop	VERB
rj430290902	6	14	.	.	PUNCT
rj430290902	7	1	the	the	DET
rj430290902	7	2	tsff	tsff	NOUN
rj430290902	7	3	for	for	ADP
rj430290902	7	4	the	the	DET
rj430290902	7	5	asymmetric	asymmetric	ADJ
rj430290902	7	6	redox	redox	NOUN
rj430290902	7	7	-	-	PUNCT
rj430290902	7	8	relay	relay	NOUN
rj430290902	7	9	heck	heck	NOUN
rj430290902	7	10	reaction	reaction	NOUN
rj430290902	7	11	is	be	AUX
rj430290902	7	12	shown	show	VERB
rj430290902	7	13	to	to	PART
rj430290902	7	14	predict	predict	VERB
rj430290902	7	15	stereoselectivities	stereoselectivitie	NOUN
rj430290902	7	16	of	of	ADP
rj430290902	7	17	arylations	arylation	NOUN
rj430290902	7	18	of	of	ADP
rj430290902	7	19	unbiased	unbiased	ADJ
rj430290902	7	20	alkenes	alkene	NOUN
rj430290902	7	21	.	.	PUNCT
rj430290902	8	1	additionally	additionally	ADV
rj430290902	8	2	,	,	PUNCT
rj430290902	8	3	this	this	DET
rj430290902	8	4	tsff	tsff	NOUN
rj430290902	8	5	also	also	ADV
rj430290902	8	6	quantitatively	quantitatively	ADV
rj430290902	8	7	shows	show	VERB
rj430290902	8	8	advantages	advantage	NOUN
rj430290902	8	9	and	and	CCONJ
rj430290902	8	10	limitations	limitation	NOUN
rj430290902	8	11	of	of	ADP
rj430290902	8	12	the	the	DET
rj430290902	8	13	tsff	tsff	NOUN
rj430290902	8	14	approach	approach	NOUN
rj430290902	8	15	in	in	ADP
rj430290902	8	16	asymmetric	asymmetric	ADJ
rj430290902	8	17	predictions	prediction	NOUN
rj430290902	8	18	.	.	PUNCT
rj430290902	9	1	the	the	DET
rj430290902	9	2	second	second	ADJ
rj430290902	9	3	tsff	tsff	NOUN
rj430290902	9	4	describes	describe	VERB
rj430290902	9	5	the	the	DET
rj430290902	9	6	asymmetric	asymmetric	ADJ
rj430290902	9	7	transfer	transfer	NOUN
rj430290902	9	8	hydrogenation	hydrogenation	NOUN
rj430290902	9	9	of	of	ADP
rj430290902	9	10	ketones	ketone	NOUN
rj430290902	9	11	using	use	VERB
rj430290902	9	12	half	half	ADJ
rj430290902	9	13	-	-	PUNCT
rj430290902	9	14	sandwich	sandwich	NOUN
rj430290902	9	15	metal	metal	NOUN
rj430290902	9	16	complexes	complex	NOUN
rj430290902	9	17	.	.	PUNCT
rj430290902	10	1	a	a	DET
rj430290902	10	2	theoretical	theoretical	ADJ
rj430290902	10	3	comparative	comparative	ADJ
rj430290902	10	4	dft	dft	NOUN
rj430290902	10	5	study	study	NOUN
rj430290902	10	6	of	of	ADP
rj430290902	10	7	ru	ru	PROPN
rj430290902	10	8	,	,	PUNCT
rj430290902	10	9	rh	rh	PROPN
rj430290902	10	10	,	,	PUNCT
rj430290902	10	11	and	and	CCONJ
rj430290902	10	12	ir	ir	PROPN
rj430290902	10	13	complexes	complex	NOUN
rj430290902	10	14	suggest	suggest	VERB
rj430290902	10	15	a	a	DET
rj430290902	10	16	tsff	tsff	NOUN
rj430290902	10	17	can	can	AUX
rj430290902	10	18	be	be	AUX
rj430290902	10	19	developed	develop	VERB
rj430290902	10	20	describing	describe	VERB
rj430290902	10	21	reactions	reaction	NOUN
rj430290902	10	22	of	of	ADP
rj430290902	10	23	all	all	DET
rj430290902	10	24	three	three	NUM
rj430290902	10	25	metals	metal	NOUN
rj430290902	10	26	.	.	PUNCT
rj430290902	11	1	validation	validation	NOUN
rj430290902	11	2	of	of	ADP
rj430290902	11	3	a	a	DET
rj430290902	11	4	previously	previously	ADV
rj430290902	11	5	developed	develop	VERB
rj430290902	11	6	ff	ff	PROPN
rj430290902	11	7	describing	describe	VERB
rj430290902	11	8	the	the	DET
rj430290902	11	9	ferrocene	ferrocene	NOUN
rj430290902	11	10	scaffold	scaffold	NOUN
rj430290902	11	11	is	be	AUX
rj430290902	11	12	presented	present	VERB
rj430290902	11	13	here	here	ADV
rj430290902	11	14	.	.	PUNCT
rj430290902	12	1	two	two	NUM
rj430290902	12	2	mechanistic	mechanistic	ADJ
rj430290902	12	3	dft	dft	NOUN
rj430290902	12	4	studies	study	NOUN
rj430290902	12	5	are	be	AUX
rj430290902	12	6	also	also	ADV
rj430290902	12	7	described	describe	VERB
rj430290902	12	8	,	,	PUNCT
rj430290902	12	9	where	where	SCONJ
rj430290902	12	10	the	the	DET
rj430290902	12	11	first	first	ADJ
rj430290902	12	12	investigates	investigate	VERB
rj430290902	12	13	the	the	DET
rj430290902	12	14	observed	observed	ADJ
rj430290902	12	15	stereoretention	stereoretention	NOUN
rj430290902	12	16	of	of	ADP
rj430290902	12	17	a	a	DET
rj430290902	12	18	cyclopropyl	cyclopropyl	PROPN
rj430290902	12	19	ketene	ketene	PROPN
rj430290902	12	20	rearrangment	rearrangment	NOUN
rj430290902	12	21	.	.	PUNCT
rj430290902	13	1	the	the	DET
rj430290902	13	2	second	second	ADJ
rj430290902	13	3	study	study	NOUN
rj430290902	13	4	sheds	shed	VERB
rj430290902	13	5	light	light	NOUN
rj430290902	13	6	on	on	ADP
rj430290902	13	7	the	the	DET
rj430290902	13	8	role	role	NOUN
rj430290902	13	9	of	of	ADP
rj430290902	13	10	the	the	DET
rj430290902	13	11	catalyst	catalyst	NOUN
rj430290902	13	12	and	and	CCONJ
rj430290902	13	13	reactivity	reactivity	NOUN
rj430290902	13	14	of	of	ADP
rj430290902	13	15	key	key	ADJ
rj430290902	13	16	intermediates	intermediate	NOUN
rj430290902	13	17	of	of	ADP
rj430290902	13	18	a	a	DET
rj430290902	13	19	rh	rh	NOUN
rj430290902	13	20	-	-	PUNCT
rj430290902	13	21	catalyzed	catalyze	VERB
rj430290902	13	22	asymmetric	asymmetric	NOUN
rj430290902	13	23	β	β	PROPN
rj430290902	13	24	-	-	PUNCT
rj430290902	13	25	c	c	NOUN
rj430290902	13	26	-	-	PUNCT
rj430290902	13	27	h	h	NOUN
rj430290902	13	28	functionalization	functionalization	NOUN
rj430290902	13	29	of	of	ADP
rj430290902	13	30	acceptor	acceptor	NOUN
rj430290902	13	31	-	-	PUNCT
rj430290902	13	32	substituted	substitute	VERB
rj430290902	13	33	ketones	ketone	NOUN
rj430290902	13	34	.	.	PUNCT
rj430290902	14	1	lastly	lastly	ADV
rj430290902	14	2	,	,	PUNCT
rj430290902	14	3	kinetic	kinetic	ADJ
rj430290902	14	4	studies	study	NOUN
rj430290902	14	5	were	be	AUX
rj430290902	14	6	performed	perform	VERB
rj430290902	14	7	to	to	PART
rj430290902	14	8	elucidate	elucidate	VERB
rj430290902	14	9	the	the	DET
rj430290902	14	10	effects	effect	NOUN
rj430290902	14	11	of	of	ADP
rj430290902	14	12	different	different	ADJ
rj430290902	14	13	buffers	buffer	NOUN
rj430290902	14	14	on	on	ADP
rj430290902	14	15	the	the	DET
rj430290902	14	16	reactivity	reactivity	NOUN
rj430290902	14	17	of	of	ADP
rj430290902	14	18	hmgcoa	hmgcoa	PROPN
rj430290902	14	19	reductase	reductase	NOUN
rj430290902	14	20	.	.	PUNCT