id	sid	tid	token	lemma	pos
ajst-13265	1	1	academic	academic	ADJ
ajst-13265	1	2	journal	journal	NOUN
ajst-13265	1	3	of	of	ADP
ajst-13265	1	4	science	science	NOUN
ajst-13265	1	5	and	and	CCONJ
ajst-13265	1	6	technology	technology	NOUN
ajst-13265	1	7	issn	issn	NOUN
ajst-13265	1	8	:	:	PUNCT
ajst-13265	1	9	2771	2771	NUM
ajst-13265	1	10	-	-	SYM
ajst-13265	1	11	3032	3032	NUM
ajst-13265	1	12	|	|	NOUN
ajst-13265	1	13	vol	vol	NOUN
ajst-13265	1	14	.	.	PROPN
ajst-13265	2	1	7	7	NUM
ajst-13265	2	2	,	,	PUNCT
ajst-13265	2	3	no	no	INTJ
ajst-13265	2	4	.	.	NOUN
ajst-13265	2	5	3	3	NUM
ajst-13265	2	6	,	,	PUNCT
ajst-13265	3	1	2023	2023	NUM
ajst-13265	3	2	148	148	NUM
ajst-13265	3	3	charge	charge	NOUN
ajst-13265	3	4	transport	transport	NOUN
ajst-13265	3	5	mechanism	mechanism	NOUN
ajst-13265	3	6	of	of	ADP
ajst-13265	3	7	organic	organic	ADJ
ajst-13265	3	8	semiconductors	semiconductor	NOUN
ajst-13265	3	9	based	base	VERB
ajst-13265	3	10	on	on	ADP
ajst-13265	3	11	molecular	molecular	ADJ
ajst-13265	3	12	dynamics	dynamic	NOUN
ajst-13265	3	13	simulation	simulation	NOUN
ajst-13265	3	14	qingjiao	qingjiao	PROPN
ajst-13265	3	15	xia1	xia1	PROPN
ajst-13265	3	16	,	,	PUNCT
ajst-13265	3	17	a	a	DET
ajst-13265	3	18	1henan	1henan	NUM
ajst-13265	3	19	university	university	NOUN
ajst-13265	3	20	of	of	ADP
ajst-13265	3	21	science	science	NOUN
ajst-13265	3	22	and	and	CCONJ
ajst-13265	3	23	technology	technology	NOUN
ajst-13265	3	24	,	,	PUNCT
ajst-13265	3	25	yiyang	yiyang	PROPN
ajst-13265	3	26	city	city	PROPN
ajst-13265	3	27	,	,	PUNCT
ajst-13265	3	28	hunan	hunan	PROPN
ajst-13265	3	29	province	province	PROPN
ajst-13265	3	30	,	,	PUNCT
ajst-13265	3	31	413522	413522	NUM
ajst-13265	3	32	,	,	PUNCT
ajst-13265	3	33	china	china	PROPN
ajst-13265	3	34	ae	ae	PROPN
ajst-13265	3	35	-	-	NOUN
ajst-13265	3	36	mail	mail	NOUN
ajst-13265	3	37	:	:	PUNCT
ajst-13265	3	38	buchihuasheng@outlook.com	buchihuasheng@outlook.com	X
ajst-13265	4	1	abstract	abstract	NOUN
ajst-13265	4	2	:	:	PUNCT
ajst-13265	4	3	the	the	DET
ajst-13265	4	4	aim	aim	NOUN
ajst-13265	4	5	of	of	ADP
ajst-13265	4	6	this	this	DET
ajst-13265	4	7	paper	paper	NOUN
ajst-13265	4	8	is	be	AUX
ajst-13265	4	9	to	to	PART
ajst-13265	4	10	investigate	investigate	VERB
ajst-13265	4	11	the	the	DET
ajst-13265	4	12	charge	charge	NOUN
ajst-13265	4	13	transport	transport	NOUN
ajst-13265	4	14	mechanism	mechanism	NOUN
ajst-13265	4	15	in	in	ADP
ajst-13265	4	16	organic	organic	ADJ
ajst-13265	4	17	semiconductors	semiconductor	NOUN
ajst-13265	4	18	based	base	VERB
ajst-13265	4	19	on	on	ADP
ajst-13265	4	20	molecular	molecular	ADJ
ajst-13265	4	21	dynamics	dynamic	NOUN
ajst-13265	4	22	simulation	simulation	NOUN
ajst-13265	4	23	.	.	PUNCT
ajst-13265	5	1	molecular	molecular	ADJ
ajst-13265	5	2	dynamics	dynamic	NOUN
ajst-13265	5	3	simulation	simulation	NOUN
ajst-13265	5	4	,	,	PUNCT
ajst-13265	5	5	as	as	ADP
ajst-13265	5	6	an	an	DET
ajst-13265	5	7	effective	effective	ADJ
ajst-13265	5	8	computational	computational	ADJ
ajst-13265	5	9	method	method	NOUN
ajst-13265	5	10	,	,	PUNCT
ajst-13265	5	11	can	can	AUX
ajst-13265	5	12	reveal	reveal	VERB
ajst-13265	5	13	the	the	DET
ajst-13265	5	14	microscopic	microscopic	ADJ
ajst-13265	5	15	mechanism	mechanism	NOUN
ajst-13265	5	16	of	of	ADP
ajst-13265	5	17	charge	charge	NOUN
ajst-13265	5	18	transport	transport	NOUN
ajst-13265	5	19	in	in	ADP
ajst-13265	5	20	organic	organic	ADJ
ajst-13265	5	21	semiconductors	semiconductor	NOUN
ajst-13265	5	22	.	.	PUNCT
ajst-13265	6	1	the	the	DET
ajst-13265	6	2	basic	basic	ADJ
ajst-13265	6	3	principles	principle	NOUN
ajst-13265	6	4	and	and	CCONJ
ajst-13265	6	5	methods	method	NOUN
ajst-13265	6	6	of	of	ADP
ajst-13265	6	7	molecular	molecular	ADJ
ajst-13265	6	8	dynamics	dynamic	NOUN
ajst-13265	6	9	simulation	simulation	NOUN
ajst-13265	6	10	will	will	AUX
ajst-13265	6	11	be	be	AUX
ajst-13265	6	12	introduced	introduce	VERB
ajst-13265	6	13	in	in	ADP
ajst-13265	6	14	the	the	DET
ajst-13265	6	15	paper	paper	NOUN
ajst-13265	6	16	,	,	PUNCT
ajst-13265	6	17	and	and	CCONJ
ajst-13265	6	18	its	its	PRON
ajst-13265	6	19	application	application	NOUN
ajst-13265	6	20	in	in	ADP
ajst-13265	6	21	studying	study	VERB
ajst-13265	6	22	charge	charge	NOUN
ajst-13265	6	23	transport	transport	NOUN
ajst-13265	6	24	in	in	ADP
ajst-13265	6	25	organic	organic	ADJ
ajst-13265	6	26	semiconductors	semiconductor	NOUN
ajst-13265	6	27	will	will	AUX
ajst-13265	6	28	be	be	AUX
ajst-13265	6	29	discussed	discuss	VERB
ajst-13265	6	30	.	.	PUNCT
ajst-13265	7	1	through	through	ADP
ajst-13265	7	2	the	the	DET
ajst-13265	7	3	simulation	simulation	NOUN
ajst-13265	7	4	analysis	analysis	NOUN
ajst-13265	7	5	,	,	PUNCT
ajst-13265	7	6	the	the	DET
ajst-13265	7	7	effects	effect	NOUN
ajst-13265	7	8	of	of	ADP
ajst-13265	7	9	key	key	ADJ
ajst-13265	7	10	parameters	parameter	NOUN
ajst-13265	7	11	such	such	ADJ
ajst-13265	7	12	as	as	ADP
ajst-13265	7	13	intermolecular	intermolecular	ADJ
ajst-13265	7	14	interactions	interaction	NOUN
ajst-13265	7	15	,	,	PUNCT
ajst-13265	7	16	carrier	carrier	NOUN
ajst-13265	7	17	mobility	mobility	NOUN
ajst-13265	7	18	and	and	CCONJ
ajst-13265	7	19	electron	electron	NOUN
ajst-13265	7	20	transport	transport	NOUN
ajst-13265	7	21	on	on	ADP
ajst-13265	7	22	the	the	DET
ajst-13265	7	23	performance	performance	NOUN
ajst-13265	7	24	of	of	ADP
ajst-13265	7	25	organic	organic	ADJ
ajst-13265	7	26	semiconductor	semiconductor	NOUN
ajst-13265	7	27	devices	device	NOUN
ajst-13265	7	28	can	can	AUX
ajst-13265	7	29	be	be	AUX
ajst-13265	7	30	revealed	reveal	VERB
ajst-13265	7	31	,	,	PUNCT
ajst-13265	7	32	providing	provide	VERB
ajst-13265	7	33	guidance	guidance	NOUN
ajst-13265	7	34	for	for	ADP
ajst-13265	7	35	the	the	DET
ajst-13265	7	36	design	design	NOUN
ajst-13265	7	37	and	and	CCONJ
ajst-13265	7	38	optimization	optimization	NOUN
ajst-13265	7	39	of	of	ADP
ajst-13265	7	40	organic	organic	ADJ
ajst-13265	7	41	semiconductor	semiconductor	NOUN
ajst-13265	7	42	devices	device	NOUN
ajst-13265	7	43	.	.	PUNCT
ajst-13265	8	1	keywords	keyword	NOUN
ajst-13265	8	2	:	:	PUNCT
ajst-13265	8	3	molecular	molecular	ADJ
ajst-13265	8	4	dynamics	dynamic	NOUN
ajst-13265	8	5	,	,	PUNCT
ajst-13265	8	6	organic	organic	ADJ
ajst-13265	8	7	semiconductors	semiconductor	NOUN
ajst-13265	8	8	,	,	PUNCT
ajst-13265	8	9	charge	charge	NOUN
ajst-13265	8	10	transport	transport	NOUN
ajst-13265	8	11	.	.	PUNCT
ajst-13265	9	1	1	1	X
ajst-13265	9	2	.	.	X
ajst-13265	9	3	research	research	NOUN
ajst-13265	9	4	background	background	NOUN
ajst-13265	9	5	charge	charge	NOUN
ajst-13265	9	6	transfer	transfer	NOUN
ajst-13265	9	7	(	(	PUNCT
ajst-13265	9	8	ct	ct	NOUN
ajst-13265	9	9	)	)	PUNCT
ajst-13265	9	10	is	be	AUX
ajst-13265	9	11	an	an	DET
ajst-13265	9	12	important	important	ADJ
ajst-13265	9	13	research	research	NOUN
ajst-13265	9	14	topic	topic	NOUN
ajst-13265	9	15	spanning	span	VERB
ajst-13265	9	16	several	several	ADJ
ajst-13265	9	17	fields	field	NOUN
ajst-13265	9	18	such	such	ADJ
ajst-13265	9	19	as	as	ADP
ajst-13265	9	20	physics	physics	NOUN
ajst-13265	9	21	,	,	PUNCT
ajst-13265	9	22	chemistry	chemistry	NOUN
ajst-13265	9	23	,	,	PUNCT
ajst-13265	9	24	materials	material	NOUN
ajst-13265	9	25	science	science	NOUN
ajst-13265	9	26	,	,	PUNCT
ajst-13265	9	27	biology	biology	NOUN
ajst-13265	9	28	and	and	CCONJ
ajst-13265	9	29	information	information	NOUN
ajst-13265	9	30	science	science	NOUN
ajst-13265	9	31	,	,	PUNCT
ajst-13265	9	32	and	and	CCONJ
ajst-13265	9	33	has	have	AUX
ajst-13265	9	34	received	receive	VERB
ajst-13265	9	35	much	much	ADJ
ajst-13265	9	36	attention	attention	NOUN
ajst-13265	9	37	in	in	ADP
ajst-13265	9	38	recent	recent	ADJ
ajst-13265	9	39	years	year	NOUN
ajst-13265	10	1	[	[	X
ajst-13265	10	2	1	1	NUM
ajst-13265	10	3	]	]	PUNCT
ajst-13265	10	4	.	.	PUNCT
ajst-13265	11	1	by	by	ADP
ajst-13265	11	2	applying	apply	VERB
ajst-13265	11	3	charge	charge	NOUN
ajst-13265	11	4	transfer	transfer	NOUN
ajst-13265	11	5	theory	theory	NOUN
ajst-13265	11	6	and	and	CCONJ
ajst-13265	11	7	related	related	ADJ
ajst-13265	11	8	techniques	technique	NOUN
ajst-13265	11	9	,	,	PUNCT
ajst-13265	11	10	many	many	ADJ
ajst-13265	11	11	difficult	difficult	ADJ
ajst-13265	11	12	phenomena	phenomenon	NOUN
ajst-13265	11	13	can	can	AUX
ajst-13265	11	14	be	be	AUX
ajst-13265	11	15	better	well	ADV
ajst-13265	11	16	explained	explain	VERB
ajst-13265	11	17	.	.	PUNCT
ajst-13265	12	1	marcus	marcus	PROPN
ajst-13265	12	2	's	's	PART
ajst-13265	12	3	theory	theory	NOUN
ajst-13265	12	4	has	have	AUX
ajst-13265	12	5	played	play	VERB
ajst-13265	12	6	an	an	DET
ajst-13265	12	7	important	important	ADJ
ajst-13265	12	8	role	role	NOUN
ajst-13265	12	9	in	in	ADP
ajst-13265	12	10	charge	charge	NOUN
ajst-13265	12	11	transfer	transfer	NOUN
ajst-13265	12	12	between	between	ADP
ajst-13265	12	13	molecules	molecule	NOUN
ajst-13265	12	14	and	and	CCONJ
ajst-13265	12	15	for	for	ADP
ajst-13265	12	16	his	his	PRON
ajst-13265	12	17	outstanding	outstanding	ADJ
ajst-13265	12	18	contribution	contribution	NOUN
ajst-13265	12	19	he	he	PRON
ajst-13265	12	20	was	be	AUX
ajst-13265	12	21	awarded	award	VERB
ajst-13265	12	22	the	the	DET
ajst-13265	12	23	nobel	nobel	PROPN
ajst-13265	12	24	prize	prize	PROPN
ajst-13265	12	25	in	in	ADP
ajst-13265	12	26	chemistry	chemistry	NOUN
ajst-13265	12	27	in	in	ADP
ajst-13265	12	28	1992[1	1992[1	NUM
ajst-13265	12	29	]	]	PUNCT
ajst-13265	12	30	.	.	PUNCT
ajst-13265	13	1	after	after	ADP
ajst-13265	13	2	unremitting	unremitting	ADJ
ajst-13265	13	3	efforts	effort	NOUN
ajst-13265	13	4	,	,	PUNCT
ajst-13265	13	5	marcus	marcus	PROPN
ajst-13265	13	6	theory	theory	NOUN
ajst-13265	13	7	has	have	AUX
ajst-13265	13	8	become	become	VERB
ajst-13265	13	9	an	an	DET
ajst-13265	13	10	important	important	ADJ
ajst-13265	13	11	theoretical	theoretical	ADJ
ajst-13265	13	12	framework	framework	NOUN
ajst-13265	13	13	which	which	PRON
ajst-13265	13	14	not	not	PART
ajst-13265	13	15	only	only	ADV
ajst-13265	13	16	supports	support	VERB
ajst-13265	13	17	the	the	DET
ajst-13265	13	18	related	related	ADJ
ajst-13265	13	19	semiclassical	semiclassical	ADJ
ajst-13265	13	20	theories	theory	NOUN
ajst-13265	13	21	,	,	PUNCT
ajst-13265	13	22	but	but	CCONJ
ajst-13265	13	23	also	also	ADV
ajst-13265	13	24	provides	provide	VERB
ajst-13265	13	25	important	important	ADJ
ajst-13265	13	26	theoretical	theoretical	ADJ
ajst-13265	13	27	support	support	NOUN
ajst-13265	13	28	for	for	ADP
ajst-13265	13	29	the	the	DET
ajst-13265	13	30	development	development	NOUN
ajst-13265	13	31	of	of	ADP
ajst-13265	13	32	quantum	quantum	ADJ
ajst-13265	13	33	chemistry	chemistry	NOUN
ajst-13265	13	34	.	.	PUNCT
ajst-13265	14	1	usually	usually	ADV
ajst-13265	14	2	,	,	PUNCT
ajst-13265	14	3	due	due	ADP
ajst-13265	14	4	to	to	ADP
ajst-13265	14	5	the	the	DET
ajst-13265	14	6	difference	difference	NOUN
ajst-13265	14	7	in	in	ADP
ajst-13265	14	8	the	the	DET
ajst-13265	14	9	strength	strength	NOUN
ajst-13265	14	10	of	of	ADP
ajst-13265	14	11	the	the	DET
ajst-13265	14	12	electrophonon	electrophonon	NOUN
ajst-13265	14	13	coupling	coupling	NOUN
ajst-13265	14	14	,	,	PUNCT
ajst-13265	14	15	the	the	DET
ajst-13265	14	16	charge	charge	NOUN
ajst-13265	14	17	transport	transport	NOUN
ajst-13265	14	18	mechanisms	mechanism	NOUN
ajst-13265	14	19	in	in	ADP
ajst-13265	14	20	organic	organic	ADJ
ajst-13265	14	21	crystals	crystal	NOUN
ajst-13265	14	22	are	be	AUX
ajst-13265	14	23	mainly	mainly	ADV
ajst-13265	14	24	classified	classify	VERB
ajst-13265	14	25	into	into	ADP
ajst-13265	14	26	three	three	NUM
ajst-13265	14	27	categories	category	NOUN
ajst-13265	14	28	:	:	PUNCT
ajst-13265	14	29	the	the	DET
ajst-13265	14	30	energy	energy	NOUN
ajst-13265	14	31	band	band	NOUN
ajst-13265	14	32	model	model	NOUN
ajst-13265	14	33	,	,	PUNCT
ajst-13265	14	34	the	the	DET
ajst-13265	14	35	polariton	polariton	NOUN
ajst-13265	14	36	model	model	NOUN
ajst-13265	14	37	,	,	PUNCT
ajst-13265	14	38	and	and	CCONJ
ajst-13265	14	39	the	the	DET
ajst-13265	14	40	hopping	hop	VERB
ajst-13265	14	41	model	model	NOUN
ajst-13265	14	42	.	.	PUNCT
ajst-13265	15	1	2	2	X
ajst-13265	15	2	.	.	X
ajst-13265	15	3	overview	overview	NOUN
ajst-13265	15	4	of	of	ADP
ajst-13265	15	5	organic	organic	ADJ
ajst-13265	15	6	semiconductors	semiconductor	NOUN
ajst-13265	15	7	organic	organic	ADJ
ajst-13265	15	8	semiconductors	semiconductor	NOUN
ajst-13265	15	9	are	be	AUX
ajst-13265	15	10	materials	material	NOUN
ajst-13265	15	11	made	make	VERB
ajst-13265	15	12	up	up	ADP
ajst-13265	15	13	of	of	ADP
ajst-13265	15	14	specific	specific	ADJ
ajst-13265	15	15	organic	organic	ADJ
ajst-13265	15	16	molecules	molecule	NOUN
ajst-13265	15	17	that	that	PRON
ajst-13265	15	18	have	have	VERB
ajst-13265	15	19	excellent	excellent	ADJ
ajst-13265	15	20	electrical	electrical	ADJ
ajst-13265	15	21	conductivity	conductivity	NOUN
ajst-13265	15	22	and	and	CCONJ
ajst-13265	15	23	can	can	AUX
ajst-13265	15	24	transmit	transmit	VERB
ajst-13265	15	25	current	current	ADJ
ajst-13265	15	26	to	to	ADP
ajst-13265	15	27	electronic	electronic	ADJ
ajst-13265	15	28	devices	device	NOUN
ajst-13265	15	29	,	,	PUNCT
ajst-13265	15	30	making	make	VERB
ajst-13265	15	31	them	they	PRON
ajst-13265	15	32	insulators	insulator	NOUN
ajst-13265	15	33	of	of	ADP
ajst-13265	15	34	electrons	electron	NOUN
ajst-13265	15	35	.	.	PUNCT
ajst-13265	16	1	organic	organic	ADJ
ajst-13265	16	2	semiconductors	semiconductor	NOUN
ajst-13265	16	3	can	can	AUX
ajst-13265	16	4	be	be	AUX
ajst-13265	16	5	broadly	broadly	ADV
ajst-13265	16	6	classified	classify	VERB
ajst-13265	16	7	into	into	ADP
ajst-13265	16	8	three	three	NUM
ajst-13265	16	9	categories	category	NOUN
ajst-13265	16	10	:	:	PUNCT
ajst-13265	16	11	organic	organic	ADJ
ajst-13265	16	12	light	light	NOUN
ajst-13265	16	13	-	-	PUNCT
ajst-13265	16	14	emitting	emit	VERB
ajst-13265	16	15	diodes	diode	NOUN
ajst-13265	16	16	,	,	PUNCT
ajst-13265	16	17	organic	organic	ADJ
ajst-13265	16	18	solar	solar	ADJ
ajst-13265	16	19	cells	cell	NOUN
ajst-13265	16	20	,	,	PUNCT
ajst-13265	16	21	and	and	CCONJ
ajst-13265	16	22	organic	organic	ADJ
ajst-13265	16	23	field	field	NOUN
ajst-13265	16	24	-	-	PUNCT
ajst-13265	16	25	effect	effect	NOUN
ajst-13265	16	26	transistors	transistor	NOUN
ajst-13265	16	27	[	[	X
ajst-13265	16	28	4	4	NUM
ajst-13265	16	29	]	]	PUNCT
ajst-13265	16	30	.	.	PUNCT
ajst-13265	17	1	in	in	ADP
ajst-13265	17	2	recent	recent	ADJ
ajst-13265	17	3	years	year	NOUN
ajst-13265	17	4	,	,	PUNCT
ajst-13265	17	5	organic	organic	ADJ
ajst-13265	17	6	electronic	electronic	ADJ
ajst-13265	17	7	devices	device	NOUN
ajst-13265	17	8	represented	represent	VERB
ajst-13265	17	9	by	by	ADP
ajst-13265	17	10	organic	organic	ADJ
ajst-13265	17	11	field	field	NOUN
ajst-13265	17	12	effect	effect	NOUN
ajst-13265	17	13	transistors	transistor	NOUN
ajst-13265	17	14	have	have	AUX
ajst-13265	17	15	received	receive	VERB
ajst-13265	17	16	increasing	increase	VERB
ajst-13265	17	17	attention	attention	NOUN
ajst-13265	17	18	.	.	PUNCT
ajst-13265	18	1	although	although	SCONJ
ajst-13265	18	2	devices	device	NOUN
ajst-13265	18	3	based	base	VERB
ajst-13265	18	4	on	on	ADP
ajst-13265	18	5	such	such	ADJ
ajst-13265	18	6	materials	material	NOUN
ajst-13265	18	7	have	have	VERB
ajst-13265	18	8	characteristics	characteristic	NOUN
ajst-13265	18	9	such	such	ADJ
ajst-13265	18	10	as	as	ADP
ajst-13265	18	11	simple	simple	ADJ
ajst-13265	18	12	preparation	preparation	NOUN
ajst-13265	18	13	process	process	NOUN
ajst-13265	18	14	and	and	CCONJ
ajst-13265	18	15	bendability	bendability	NOUN
ajst-13265	18	16	,	,	PUNCT
ajst-13265	18	17	their	their	PRON
ajst-13265	18	18	carrier	carrier	NOUN
ajst-13265	18	19	mobility	mobility	NOUN
ajst-13265	18	20	is	be	AUX
ajst-13265	18	21	much	much	ADV
ajst-13265	18	22	lower	low	ADJ
ajst-13265	18	23	than	than	ADP
ajst-13265	18	24	that	that	PRON
ajst-13265	18	25	of	of	ADP
ajst-13265	18	26	inorganic	inorganic	ADJ
ajst-13265	18	27	materials	material	NOUN
ajst-13265	18	28	.	.	PUNCT
ajst-13265	19	1	designing	design	VERB
ajst-13265	19	2	organic	organic	ADJ
ajst-13265	19	3	semiconductor	semiconductor	NOUN
ajst-13265	19	4	materials	material	NOUN
ajst-13265	19	5	with	with	ADP
ajst-13265	19	6	high	high	ADJ
ajst-13265	19	7	mobility	mobility	NOUN
ajst-13265	19	8	has	have	AUX
ajst-13265	19	9	been	be	AUX
ajst-13265	19	10	a	a	DET
ajst-13265	19	11	cutting	cutting	NOUN
ajst-13265	19	12	-	-	PUNCT
ajst-13265	19	13	edge	edge	NOUN
ajst-13265	19	14	topic	topic	NOUN
ajst-13265	19	15	in	in	ADP
ajst-13265	19	16	the	the	DET
ajst-13265	19	17	field	field	NOUN
ajst-13265	19	18	of	of	ADP
ajst-13265	19	19	microelectronics	microelectronic	NOUN
ajst-13265	19	20	,	,	PUNCT
ajst-13265	19	21	and	and	CCONJ
ajst-13265	19	22	the	the	DET
ajst-13265	19	23	charge	charge	NOUN
ajst-13265	19	24	transport	transport	NOUN
ajst-13265	19	25	mechanism	mechanism	NOUN
ajst-13265	19	26	of	of	ADP
ajst-13265	19	27	organic	organic	ADJ
ajst-13265	19	28	semiconductors	semiconductor	NOUN
ajst-13265	19	29	is	be	AUX
ajst-13265	19	30	of	of	ADP
ajst-13265	19	31	great	great	ADJ
ajst-13265	19	32	importance	importance	NOUN
ajst-13265	19	33	as	as	ADP
ajst-13265	19	34	a	a	DET
ajst-13265	19	35	theoretical	theoretical	ADJ
ajst-13265	19	36	basis	basis	NOUN
ajst-13265	19	37	for	for	ADP
ajst-13265	19	38	material	material	NOUN
ajst-13265	19	39	design	design	NOUN
ajst-13265	19	40	.	.	PUNCT
ajst-13265	20	1	2.1	2.1	NUM
ajst-13265	20	2	.	.	PUNCT
ajst-13265	20	3	organic	organic	ADJ
ajst-13265	20	4	light	light	NOUN
ajst-13265	20	5	emitting	emit	VERB
ajst-13265	20	6	diode	diode	NOUN
ajst-13265	20	7	(	(	PUNCT
ajst-13265	20	8	oled	ole	VERB
ajst-13265	20	9	)	)	PUNCT
ajst-13265	20	10	organic	organic	ADJ
ajst-13265	20	11	led	lead	VERB
ajst-13265	20	12	is	be	AUX
ajst-13265	20	13	an	an	DET
ajst-13265	20	14	electroluminescent	electroluminescent	ADJ
ajst-13265	20	15	device	device	NOUN
ajst-13265	20	16	,	,	PUNCT
ajst-13265	20	17	which	which	PRON
ajst-13265	20	18	operates	operate	VERB
ajst-13265	20	19	in	in	ADP
ajst-13265	20	20	four	four	NUM
ajst-13265	20	21	steps	step	NOUN
ajst-13265	20	22	:	:	PUNCT
ajst-13265	20	23	(	(	PUNCT
ajst-13265	20	24	1	1	X
ajst-13265	20	25	)	)	PUNCT
ajst-13265	20	26	the	the	DET
ajst-13265	20	27	power	power	NOUN
ajst-13265	20	28	supply	supply	NOUN
ajst-13265	20	29	is	be	AUX
ajst-13265	20	30	turned	turn	VERB
ajst-13265	20	31	on	on	ADP
ajst-13265	20	32	,	,	PUNCT
ajst-13265	20	33	electrons	electron	NOUN
ajst-13265	20	34	are	be	AUX
ajst-13265	20	35	injected	inject	VERB
ajst-13265	20	36	from	from	ADP
ajst-13265	20	37	the	the	DET
ajst-13265	20	38	cathode	cathode	NOUN
ajst-13265	20	39	into	into	ADP
ajst-13265	20	40	the	the	DET
ajst-13265	20	41	lowest	low	ADJ
ajst-13265	20	42	unoccupied	unoccupied	ADJ
ajst-13265	20	43	orbital	orbital	ADJ
ajst-13265	20	44	(	(	PUNCT
ajst-13265	20	45	lumo	lumo	NOUN
ajst-13265	20	46	)	)	PUNCT
ajst-13265	20	47	of	of	ADP
ajst-13265	20	48	the	the	DET
ajst-13265	20	49	organic	organic	ADJ
ajst-13265	20	50	semiconductor	semiconductor	NOUN
ajst-13265	20	51	while	while	SCONJ
ajst-13265	20	52	holes	hole	NOUN
ajst-13265	20	53	are	be	AUX
ajst-13265	20	54	injected	inject	VERB
ajst-13265	20	55	from	from	ADP
ajst-13265	20	56	the	the	DET
ajst-13265	20	57	anode	anode	NOUN
ajst-13265	20	58	into	into	ADP
ajst-13265	20	59	the	the	DET
ajst-13265	20	60	highest	high	ADJ
ajst-13265	20	61	occupied	occupy	VERB
ajst-13265	20	62	orbital	orbital	ADJ
ajst-13265	20	63	(	(	PUNCT
ajst-13265	20	64	homo	homo	NOUN
ajst-13265	20	65	)	)	PUNCT
ajst-13265	20	66	of	of	ADP
ajst-13265	20	67	the	the	DET
ajst-13265	20	68	organic	organic	ADJ
ajst-13265	20	69	semiconductor	semiconductor	NOUN
ajst-13265	20	70	,	,	PUNCT
ajst-13265	20	71	and	and	CCONJ
ajst-13265	20	72	the	the	DET
ajst-13265	20	73	two	two	NUM
ajst-13265	20	74	kinds	kind	NOUN
ajst-13265	20	75	of	of	ADP
ajst-13265	20	76	carriers	carrier	NOUN
ajst-13265	20	77	are	be	AUX
ajst-13265	20	78	transported	transport	VERB
ajst-13265	20	79	when	when	SCONJ
ajst-13265	20	80	subjected	subject	VERB
ajst-13265	20	81	to	to	ADP
ajst-13265	20	82	a	a	DET
ajst-13265	20	83	certain	certain	ADJ
ajst-13265	20	84	bias	bias	NOUN
ajst-13265	20	85	;	;	PUNCT
ajst-13265	20	86	(	(	PUNCT
ajst-13265	20	87	2	2	X
ajst-13265	20	88	)	)	PUNCT
ajst-13265	20	89	the	the	DET
ajst-13265	20	90	two	two	NUM
ajst-13265	20	91	types	type	NOUN
ajst-13265	20	92	of	of	ADP
ajst-13265	20	93	carriers	carrier	NOUN
ajst-13265	20	94	are	be	AUX
ajst-13265	20	95	moved	move	VERB
ajst-13265	20	96	in	in	ADP
ajst-13265	20	97	the	the	DET
ajst-13265	20	98	composite	composite	ADJ
ajst-13265	20	99	region	region	NOUN
ajst-13265	20	100	,	,	PUNCT
ajst-13265	20	101	which	which	PRON
ajst-13265	20	102	forms	form	VERB
ajst-13265	20	103	the	the	DET
ajst-13265	20	104	exciton	exciton	NOUN
ajst-13265	20	105	of	of	ADP
ajst-13265	20	106	a	a	DET
ajst-13265	20	107	single	single	ADJ
ajst-13265	20	108	or	or	CCONJ
ajst-13265	20	109	triple	triple	ADJ
ajst-13265	20	110	-	-	PUNCT
ajst-13265	20	111	wire	wire	NOUN
ajst-13265	20	112	state	state	NOUN
ajst-13265	20	113	;	;	PUNCT
ajst-13265	20	114	(	(	PUNCT
ajst-13265	20	115	3	3	X
ajst-13265	20	116	)	)	PUNCT
ajst-13265	20	117	the	the	DET
ajst-13265	20	118	exciton	exciton	NOUN
ajst-13265	20	119	is	be	AUX
ajst-13265	20	120	subjected	subject	VERB
ajst-13265	20	121	to	to	ADP
ajst-13265	20	122	diffusive	diffusive	ADJ
ajst-13265	20	123	transport	transport	NOUN
ajst-13265	20	124	;	;	PUNCT
ajst-13265	20	125	and	and	CCONJ
ajst-13265	20	126	(	(	PUNCT
ajst-13265	20	127	4	4	X
ajst-13265	20	128	)	)	PUNCT
ajst-13265	20	129	the	the	DET
ajst-13265	20	130	exciton	exciton	NOUN
ajst-13265	20	131	decays	decay	VERB
ajst-13265	20	132	the	the	DET
ajst-13265	20	133	energy	energy	NOUN
ajst-13265	20	134	in	in	ADP
ajst-13265	20	135	a	a	DET
ajst-13265	20	136	radiated	radiated	ADJ
ajst-13265	20	137	or	or	CCONJ
ajst-13265	20	138	radiation	radiation	NOUN
ajst-13265	20	139	-	-	PUNCT
ajst-13265	20	140	free	free	ADJ
ajst-13265	20	141	form[5	form[5	NOUN
ajst-13265	20	142	]	]	PUNCT
ajst-13265	20	143	.	.	PUNCT
ajst-13265	21	1	figure	figure	NOUN
ajst-13265	21	2	1	1	NUM
ajst-13265	21	3	.	.	PUNCT
ajst-13265	21	4	organic	organic	ADJ
ajst-13265	21	5	light	light	NOUN
ajst-13265	21	6	emitting	emit	VERB
ajst-13265	21	7	diode	diode	NOUN
ajst-13265	21	8	2.2	2.2	NUM
ajst-13265	21	9	.	.	PUNCT
ajst-13265	22	1	organic	organic	ADJ
ajst-13265	22	2	solar	solar	ADJ
ajst-13265	22	3	cell	cell	NOUN
ajst-13265	22	4	(	(	PUNCT
ajst-13265	22	5	osc	osc	NOUN
ajst-13265	22	6	)	)	PUNCT
ajst-13265	22	7	organic	organic	ADJ
ajst-13265	22	8	solar	solar	ADJ
ajst-13265	22	9	cells	cell	NOUN
ajst-13265	22	10	are	be	AUX
ajst-13265	22	11	a	a	DET
ajst-13265	22	12	highly	highly	ADV
ajst-13265	22	13	efficient	efficient	ADJ
ajst-13265	22	14	photovoltaic	photovoltaic	NOUN
ajst-13265	22	15	technology	technology	NOUN
ajst-13265	22	16	that	that	PRON
ajst-13265	22	17	achieves	achieve	VERB
ajst-13265	22	18	absorption	absorption	NOUN
ajst-13265	22	19	and	and	CCONJ
ajst-13265	22	20	conversion	conversion	NOUN
ajst-13265	22	21	of	of	ADP
ajst-13265	22	22	solar	solar	ADJ
ajst-13265	22	23	radiation	radiation	NOUN
ajst-13265	22	24	in	in	ADP
ajst-13265	22	25	four	four	NUM
ajst-13265	22	26	steps[6	steps[6	NUM
ajst-13265	22	27	]	]	PUNCT
ajst-13265	22	28	.	.	PUNCT
ajst-13265	23	1	it	it	PRON
ajst-13265	23	2	works	work	VERB
ajst-13265	23	3	as	as	SCONJ
ajst-13265	23	4	follows	follow	VERB
ajst-13265	23	5	:	:	PUNCT
ajst-13265	23	6	(	(	PUNCT
ajst-13265	23	7	1	1	X
ajst-13265	23	8	)	)	PUNCT
ajst-13265	23	9	when	when	SCONJ
ajst-13265	23	10	exposed	expose	VERB
ajst-13265	23	11	to	to	ADP
ajst-13265	23	12	light	light	NOUN
ajst-13265	23	13	,	,	PUNCT
ajst-13265	23	14	the	the	DET
ajst-13265	23	15	organic	organic	ADJ
ajst-13265	23	16	semiconductor	semiconductor	NOUN
ajst-13265	23	17	material	material	NOUN
ajst-13265	23	18	absorbs	absorb	VERB
ajst-13265	23	19	photons	photon	NOUN
ajst-13265	23	20	and	and	CCONJ
ajst-13265	23	21	converts	convert	VERB
ajst-13265	23	22	them	they	PRON
ajst-13265	23	23	into	into	ADP
ajst-13265	23	24	excitons	exciton	NOUN
ajst-13265	23	25	;	;	PUNCT
ajst-13265	23	26	(	(	PUNCT
ajst-13265	23	27	2	2	X
ajst-13265	23	28	)	)	PUNCT
ajst-13265	23	29	the	the	DET
ajst-13265	23	30	excitons	exciton	NOUN
ajst-13265	23	31	are	be	AUX
ajst-13265	23	32	transported	transport	VERB
ajst-13265	23	33	and	and	CCONJ
ajst-13265	23	34	decay	decay	VERB
ajst-13265	23	35	in	in	ADP
ajst-13265	23	36	the	the	DET
ajst-13265	23	37	form	form	NOUN
ajst-13265	23	38	of	of	ADP
ajst-13265	23	39	radiation	radiation	NOUN
ajst-13265	23	40	(	(	PUNCT
ajst-13265	23	41	light	light	NOUN
ajst-13265	23	42	)	)	PUNCT
ajst-13265	23	43	or	or	CCONJ
ajst-13265	23	44	no	no	DET
ajst-13265	23	45	radiation	radiation	NOUN
ajst-13265	23	46	(	(	PUNCT
ajst-13265	23	47	heat	heat	NOUN
ajst-13265	23	48	)	)	PUNCT
ajst-13265	23	49	;	;	PUNCT
ajst-13265	23	50	(	(	PUNCT
ajst-13265	23	51	3	3	X
ajst-13265	23	52	)	)	PUNCT
ajst-13265	23	53	the	the	DET
ajst-13265	23	54	excitons	exciton	NOUN
ajst-13265	23	55	are	be	AUX
ajst-13265	23	56	separated	separate	VERB
ajst-13265	23	57	at	at	ADP
ajst-13265	23	58	the	the	DET
ajst-13265	23	59	organic	organic	ADJ
ajst-13265	23	60	interface	interface	NOUN
ajst-13265	23	61	and	and	CCONJ
ajst-13265	23	62	free	free	ADJ
ajst-13265	23	63	holes	hole	NOUN
ajst-13265	23	64	and	and	CCONJ
ajst-13265	23	65	electrons	electron	NOUN
ajst-13265	23	66	are	be	AUX
ajst-13265	23	67	produced	produce	VERB
ajst-13265	23	68	;	;	PUNCT
ajst-13265	23	69	and	and	CCONJ
ajst-13265	23	70	(	(	PUNCT
ajst-13265	23	71	4	4	X
ajst-13265	23	72	)	)	PUNCT
ajst-13265	23	73	after	after	SCONJ
ajst-13265	23	74	the	the	DET
ajst-13265	23	75	holes	hole	NOUN
ajst-13265	23	76	and	and	CCONJ
ajst-13265	23	77	electrons	electron	NOUN
ajst-13265	23	78	are	be	AUX
ajst-13265	23	79	separated	separate	VERB
ajst-13265	23	80	they	they	PRON
ajst-13265	23	81	are	be	AUX
ajst-13265	23	82	transported	transport	VERB
ajst-13265	23	83	to	to	ADP
ajst-13265	23	84	the	the	DET
ajst-13265	23	85	anode	anode	NOUN
ajst-13265	23	86	and	and	CCONJ
ajst-13265	23	87	cathode	cathode	NOUN
ajst-13265	23	88	,	,	PUNCT
ajst-13265	23	89	resulting	result	VERB
ajst-13265	23	90	in	in	ADP
ajst-13265	23	91	the	the	DET
ajst-13265	23	92	generation	generation	NOUN
ajst-13265	23	93	of	of	ADP
ajst-13265	23	94	an	an	DET
ajst-13265	23	95	electric	electric	ADJ
ajst-13265	23	96	current	current	NOUN
ajst-13265	23	97	.	.	PUNCT
ajst-13265	24	1	149	149	NUM
ajst-13265	24	2	figure	figure	NOUN
ajst-13265	24	3	2	2	NUM
ajst-13265	24	4	.	.	PUNCT
ajst-13265	24	5	organic	organic	ADJ
ajst-13265	24	6	solar	solar	ADJ
ajst-13265	24	7	cell	cell	NOUN
ajst-13265	24	8	2.3	2.3	NUM
ajst-13265	24	9	.	.	PUNCT
ajst-13265	25	1	organic	organic	ADJ
ajst-13265	25	2	field	field	NOUN
ajst-13265	25	3	effect	effect	NOUN
ajst-13265	25	4	transistor	transistor	NOUN
ajst-13265	25	5	(	(	PUNCT
ajst-13265	25	6	ofet	ofet	NOUN
ajst-13265	25	7	)	)	PUNCT
ajst-13265	25	8	an	an	DET
ajst-13265	25	9	organic	organic	ADJ
ajst-13265	25	10	field	field	NOUN
ajst-13265	25	11	effect	effect	NOUN
ajst-13265	25	12	transistor	transistor	NOUN
ajst-13265	25	13	is	be	AUX
ajst-13265	25	14	a	a	DET
ajst-13265	25	15	field	field	NOUN
ajst-13265	25	16	effect	effect	NOUN
ajst-13265	25	17	transistor	transistor	NOUN
ajst-13265	25	18	that	that	PRON
ajst-13265	25	19	uses	use	VERB
ajst-13265	25	20	an	an	DET
ajst-13265	25	21	organic	organic	ADJ
ajst-13265	25	22	semiconductor	semiconductor	NOUN
ajst-13265	25	23	as	as	ADP
ajst-13265	25	24	the	the	DET
ajst-13265	25	25	active	active	ADJ
ajst-13265	25	26	layer	layer	NOUN
ajst-13265	25	27	,	,	PUNCT
ajst-13265	25	28	the	the	DET
ajst-13265	25	29	source	source	NOUN
ajst-13265	25	30	injects	inject	VERB
ajst-13265	25	31	charge	charge	NOUN
ajst-13265	25	32	into	into	ADP
ajst-13265	25	33	the	the	DET
ajst-13265	25	34	conducting	conduct	VERB
ajst-13265	25	35	channel	channel	NOUN
ajst-13265	25	36	,	,	PUNCT
ajst-13265	25	37	the	the	DET
ajst-13265	25	38	drain	drain	NOUN
ajst-13265	25	39	collects	collect	VERB
ajst-13265	25	40	the	the	DET
ajst-13265	25	41	charge	charge	NOUN
ajst-13265	25	42	that	that	PRON
ajst-13265	25	43	flows	flow	VERB
ajst-13265	25	44	out	out	ADP
ajst-13265	25	45	of	of	ADP
ajst-13265	25	46	the	the	DET
ajst-13265	25	47	conducting	conduct	VERB
ajst-13265	25	48	channel	channel	NOUN
ajst-13265	25	49	,	,	PUNCT
ajst-13265	25	50	and	and	CCONJ
ajst-13265	25	51	the	the	DET
ajst-13265	25	52	gate	gate	NOUN
ajst-13265	25	53	enables	enable	VERB
ajst-13265	25	54	the	the	DET
ajst-13265	25	55	organic	organic	ADJ
ajst-13265	25	56	semiconductor	semiconductor	NOUN
ajst-13265	25	57	to	to	PART
ajst-13265	25	58	generate	generate	VERB
ajst-13265	25	59	charge	charge	NOUN
ajst-13265	25	60	at	at	ADP
ajst-13265	25	61	the	the	DET
ajst-13265	25	62	interface	interface	NOUN
ajst-13265	25	63	with	with	ADP
ajst-13265	25	64	the	the	DET
ajst-13265	25	65	insulating	insulate	VERB
ajst-13265	25	66	layer	layer	NOUN
ajst-13265	25	67	to	to	PART
ajst-13265	25	68	form	form	VERB
ajst-13265	25	69	a	a	DET
ajst-13265	25	70	conducting	conducting	NOUN
ajst-13265	25	71	channel	channel	NOUN
ajst-13265	25	72	.	.	PUNCT
ajst-13265	26	1	when	when	SCONJ
ajst-13265	26	2	the	the	DET
ajst-13265	26	3	gate	gate	NOUN
ajst-13265	26	4	voltage	voltage	NOUN
ajst-13265	26	5	v>0	v>0	NOUN
ajst-13265	26	6	,	,	PUNCT
ajst-13265	26	7	the	the	DET
ajst-13265	26	8	lumo	lumo	ADJ
ajst-13265	26	9	and	and	CCONJ
ajst-13265	26	10	homo	homo	NOUN
ajst-13265	26	11	energy	energy	NOUN
ajst-13265	26	12	levels	level	NOUN
ajst-13265	26	13	of	of	ADP
ajst-13265	26	14	the	the	DET
ajst-13265	26	15	organic	organic	ADJ
ajst-13265	26	16	semiconductor	semiconductor	NOUN
ajst-13265	26	17	material	material	NOUN
ajst-13265	26	18	move	move	VERB
ajst-13265	26	19	downward	downward	ADV
ajst-13265	26	20	,	,	PUNCT
ajst-13265	26	21	then	then	ADV
ajst-13265	26	22	the	the	DET
ajst-13265	26	23	electrode	electrode	NOUN
ajst-13265	26	24	injects	inject	VERB
ajst-13265	26	25	electrons	electron	NOUN
ajst-13265	26	26	into	into	ADP
ajst-13265	26	27	the	the	DET
ajst-13265	26	28	lumo	lumo	NOUN
ajst-13265	26	29	,	,	PUNCT
ajst-13265	26	30	applying	apply	VERB
ajst-13265	26	31	a	a	DET
ajst-13265	26	32	certain	certain	ADJ
ajst-13265	26	33	source	source	NOUN
ajst-13265	26	34	-	-	PUNCT
ajst-13265	26	35	drain	drain	NOUN
ajst-13265	26	36	voltage	voltage	NOUN
ajst-13265	26	37	,	,	PUNCT
ajst-13265	26	38	the	the	DET
ajst-13265	26	39	organic	organic	ADJ
ajst-13265	26	40	material	material	NOUN
ajst-13265	26	41	transmits	transmit	VERB
ajst-13265	26	42	the	the	DET
ajst-13265	26	43	electrons	electron	NOUN
ajst-13265	26	44	;	;	PUNCT
ajst-13265	26	45	when	when	SCONJ
ajst-13265	26	46	the	the	DET
ajst-13265	26	47	gate	gate	NOUN
ajst-13265	26	48	voltage	voltage	NOUN
ajst-13265	26	49	v<0	v<0	ADP
ajst-13265	26	50	,	,	PUNCT
ajst-13265	26	51	the	the	DET
ajst-13265	26	52	organic	organic	ADJ
ajst-13265	26	53	semiconductor	semiconductor	NOUN
ajst-13265	26	54	layer	layer	NOUN
ajst-13265	26	55	of	of	ADP
ajst-13265	26	56	the	the	DET
ajst-13265	26	57	lumo	lumo	NOUN
ajst-13265	26	58	and	and	CCONJ
ajst-13265	26	59	the	the	DET
ajst-13265	26	60	homo	homo	NOUN
ajst-13265	26	61	energy	energy	NOUN
ajst-13265	26	62	levels	level	NOUN
ajst-13265	26	63	move	move	VERB
ajst-13265	26	64	upward	upward	ADV
ajst-13265	26	65	,	,	PUNCT
ajst-13265	26	66	the	the	DET
ajst-13265	26	67	electrode	electrode	NOUN
ajst-13265	26	68	injects	inject	VERB
ajst-13265	26	69	holes	hole	NOUN
ajst-13265	26	70	into	into	ADP
ajst-13265	26	71	the	the	DET
ajst-13265	26	72	homo	homo	NOUN
ajst-13265	26	73	,	,	PUNCT
ajst-13265	26	74	applying	apply	VERB
ajst-13265	26	75	a	a	DET
ajst-13265	26	76	certain	certain	ADJ
ajst-13265	26	77	source	source	NOUN
ajst-13265	26	78	-	-	PUNCT
ajst-13265	26	79	drain	drain	NOUN
ajst-13265	26	80	voltage	voltage	NOUN
ajst-13265	26	81	,	,	PUNCT
ajst-13265	26	82	then	then	ADV
ajst-13265	26	83	the	the	DET
ajst-13265	26	84	organic	organic	ADJ
ajst-13265	26	85	material	material	NOUN
ajst-13265	26	86	transmits	transmit	VERB
ajst-13265	26	87	holes	hole	NOUN
ajst-13265	26	88	,	,	PUNCT
ajst-13265	26	89	forming	form	VERB
ajst-13265	26	90	a	a	DET
ajst-13265	26	91	current	current	ADJ
ajst-13265	26	92	.	.	PUNCT
ajst-13265	27	1	figure	figure	NOUN
ajst-13265	27	2	3	3	NUM
ajst-13265	27	3	.	.	PUNCT
ajst-13265	27	4	display	display	NOUN
ajst-13265	27	5	driven	drive	VERB
ajst-13265	27	6	by	by	ADP
ajst-13265	27	7	organic	organic	ADJ
ajst-13265	27	8	field	field	NOUN
ajst-13265	27	9	effect	effect	NOUN
ajst-13265	27	10	transistors	transistor	NOUN
ajst-13265	27	11	3	3	NUM
ajst-13265	27	12	.	.	PUNCT
ajst-13265	28	1	molecular	molecular	ADJ
ajst-13265	28	2	dynamics	dynamic	NOUN
ajst-13265	28	3	simulation	simulation	NOUN
ajst-13265	28	4	3.1	3.1	NUM
ajst-13265	28	5	.	.	PUNCT
ajst-13265	29	1	introduction	introduction	NOUN
ajst-13265	29	2	to	to	ADP
ajst-13265	29	3	molecular	molecular	ADJ
ajst-13265	29	4	dynamics	dynamic	NOUN
ajst-13265	29	5	molecular	molecular	ADJ
ajst-13265	29	6	dynamics	dynamic	NOUN
ajst-13265	29	7	simulation	simulation	NOUN
ajst-13265	29	8	is	be	AUX
ajst-13265	29	9	a	a	DET
ajst-13265	29	10	method	method	NOUN
ajst-13265	29	11	of	of	ADP
ajst-13265	29	12	modelling	model	VERB
ajst-13265	29	13	the	the	DET
ajst-13265	29	14	behaviour	behaviour	NOUN
ajst-13265	29	15	of	of	ADP
ajst-13265	29	16	an	an	DET
ajst-13265	29	17	atomic	atomic	ADJ
ajst-13265	29	18	or	or	CCONJ
ajst-13265	29	19	molecular	molecular	ADJ
ajst-13265	29	20	system	system	NOUN
ajst-13265	29	21	by	by	ADP
ajst-13265	29	22	numerically	numerically	ADV
ajst-13265	29	23	integrating	integrate	VERB
ajst-13265	29	24	newton	newton	PROPN
ajst-13265	29	25	's	's	PART
ajst-13265	29	26	equations	equation	NOUN
ajst-13265	29	27	of	of	ADP
ajst-13265	29	28	motion	motion	NOUN
ajst-13265	29	29	.	.	PUNCT
ajst-13265	30	1	it	it	PRON
ajst-13265	30	2	is	be	AUX
ajst-13265	30	3	based	base	VERB
ajst-13265	30	4	on	on	ADP
ajst-13265	30	5	the	the	DET
ajst-13265	30	6	principles	principle	NOUN
ajst-13265	30	7	of	of	ADP
ajst-13265	30	8	newtonian	newtonian	ADJ
ajst-13265	30	9	mechanics	mechanic	NOUN
ajst-13265	30	10	and	and	CCONJ
ajst-13265	30	11	simulates	simulate	NOUN
ajst-13265	30	12	the	the	DET
ajst-13265	30	13	time	time	NOUN
ajst-13265	30	14	evolution	evolution	NOUN
ajst-13265	30	15	of	of	ADP
ajst-13265	30	16	the	the	DET
ajst-13265	30	17	system	system	NOUN
ajst-13265	30	18	by	by	ADP
ajst-13265	30	19	calculating	calculate	VERB
ajst-13265	30	20	the	the	DET
ajst-13265	30	21	forces	force	NOUN
ajst-13265	30	22	and	and	CCONJ
ajst-13265	30	23	accelerations	acceleration	NOUN
ajst-13265	30	24	of	of	ADP
ajst-13265	30	25	the	the	DET
ajst-13265	30	26	particles	particle	NOUN
ajst-13265	30	27	[	[	X
ajst-13265	30	28	7	7	NUM
ajst-13265	30	29	]	]	PUNCT
ajst-13265	30	30	.	.	PUNCT
ajst-13265	31	1	in	in	ADP
ajst-13265	31	2	molecular	molecular	ADJ
ajst-13265	31	3	dynamics	dynamic	NOUN
ajst-13265	31	4	simulations	simulation	NOUN
ajst-13265	31	5	,	,	PUNCT
ajst-13265	31	6	the	the	DET
ajst-13265	31	7	positions	position	NOUN
ajst-13265	31	8	and	and	CCONJ
ajst-13265	31	9	velocities	velocity	NOUN
ajst-13265	31	10	of	of	ADP
ajst-13265	31	11	atoms	atom	NOUN
ajst-13265	31	12	or	or	CCONJ
ajst-13265	31	13	molecules	molecule	NOUN
ajst-13265	31	14	are	be	AUX
ajst-13265	31	15	updated	update	VERB
ajst-13265	31	16	by	by	ADP
ajst-13265	31	17	solving	solve	VERB
ajst-13265	31	18	the	the	DET
ajst-13265	31	19	equations	equation	NOUN
ajst-13265	31	20	of	of	ADP
ajst-13265	31	21	motion	motion	NOUN
ajst-13265	31	22	to	to	PART
ajst-13265	31	23	obtain	obtain	VERB
ajst-13265	31	24	the	the	DET
ajst-13265	31	25	state	state	NOUN
ajst-13265	31	26	of	of	ADP
ajst-13265	31	27	the	the	DET
ajst-13265	31	28	system	system	NOUN
ajst-13265	31	29	at	at	ADP
ajst-13265	31	30	different	different	ADJ
ajst-13265	31	31	points	point	NOUN
ajst-13265	31	32	in	in	ADP
ajst-13265	31	33	time	time	NOUN
ajst-13265	31	34	.	.	PUNCT
ajst-13265	32	1	molecular	molecular	ADJ
ajst-13265	32	2	dynamics	dynamic	NOUN
ajst-13265	32	3	simulations	simulation	NOUN
ajst-13265	32	4	can	can	AUX
ajst-13265	32	5	model	model	VERB
ajst-13265	32	6	the	the	DET
ajst-13265	32	7	behaviour	behaviour	NOUN
ajst-13265	32	8	of	of	ADP
ajst-13265	32	9	a	a	DET
ajst-13265	32	10	system	system	NOUN
ajst-13265	32	11	under	under	ADP
ajst-13265	32	12	different	different	ADJ
ajst-13265	32	13	temperatures	temperature	NOUN
ajst-13265	32	14	,	,	PUNCT
ajst-13265	32	15	pressures	pressure	NOUN
ajst-13265	32	16	and	and	CCONJ
ajst-13265	32	17	chemical	chemical	NOUN
ajst-13265	32	18	environments	environment	NOUN
ajst-13265	32	19	,	,	PUNCT
ajst-13265	32	20	and	and	CCONJ
ajst-13265	32	21	they	they	PRON
ajst-13265	32	22	require	require	VERB
ajst-13265	32	23	the	the	DET
ajst-13265	32	24	definition	definition	NOUN
ajst-13265	32	25	of	of	ADP
ajst-13265	32	26	the	the	DET
ajst-13265	32	27	initial	initial	ADJ
ajst-13265	32	28	state	state	NOUN
ajst-13265	32	29	of	of	ADP
ajst-13265	32	30	the	the	DET
ajst-13265	32	31	system	system	NOUN
ajst-13265	32	32	,	,	PUNCT
ajst-13265	32	33	including	include	VERB
ajst-13265	32	34	the	the	DET
ajst-13265	32	35	initial	initial	ADJ
ajst-13265	32	36	positions	position	NOUN
ajst-13265	32	37	and	and	CCONJ
ajst-13265	32	38	velocities	velocity	NOUN
ajst-13265	32	39	of	of	ADP
ajst-13265	32	40	the	the	DET
ajst-13265	32	41	atoms	atom	NOUN
ajst-13265	32	42	or	or	CCONJ
ajst-13265	32	43	molecules	molecule	NOUN
ajst-13265	32	44	,	,	PUNCT
ajst-13265	32	45	as	as	ADV
ajst-13265	32	46	well	well	ADV
ajst-13265	32	47	as	as	ADP
ajst-13265	32	48	the	the	DET
ajst-13265	32	49	force	force	NOUN
ajst-13265	32	50	field	field	NOUN
ajst-13265	32	51	parameters	parameter	NOUN
ajst-13265	32	52	[	[	X
ajst-13265	32	53	8,9	8,9	NUM
ajst-13265	32	54	]	]	PUNCT
ajst-13265	32	55	.	.	PUNCT
ajst-13265	33	1	force	force	NOUN
ajst-13265	33	2	fields	field	NOUN
ajst-13265	33	3	are	be	AUX
ajst-13265	33	4	mathematical	mathematical	ADJ
ajst-13265	33	5	functions	function	NOUN
ajst-13265	33	6	that	that	PRON
ajst-13265	33	7	describe	describe	VERB
ajst-13265	33	8	the	the	DET
ajst-13265	33	9	interactions	interaction	NOUN
ajst-13265	33	10	between	between	ADP
ajst-13265	33	11	molecules	molecule	NOUN
ajst-13265	33	12	,	,	PUNCT
ajst-13265	33	13	and	and	CCONJ
ajst-13265	33	14	different	different	ADJ
ajst-13265	33	15	force	force	NOUN
ajst-13265	33	16	field	field	NOUN
ajst-13265	33	17	models	model	NOUN
ajst-13265	33	18	can	can	AUX
ajst-13265	33	19	be	be	AUX
ajst-13265	33	20	chosen	choose	VERB
ajst-13265	33	21	depending	depend	VERB
ajst-13265	33	22	on	on	ADP
ajst-13265	33	23	the	the	DET
ajst-13265	33	24	specific	specific	ADJ
ajst-13265	33	25	problem	problem	NOUN
ajst-13265	33	26	being	be	AUX
ajst-13265	33	27	studied	study	VERB
ajst-13265	33	28	.	.	PUNCT
ajst-13265	34	1	commonly	commonly	ADV
ajst-13265	34	2	used	use	VERB
ajst-13265	34	3	force	force	NOUN
ajst-13265	34	4	fields	field	NOUN
ajst-13265	34	5	include	include	VERB
ajst-13265	34	6	classical	classical	ADJ
ajst-13265	34	7	force	force	NOUN
ajst-13265	34	8	fields	field	NOUN
ajst-13265	34	9	and	and	CCONJ
ajst-13265	34	10	quantum	quantum	NOUN
ajst-13265	34	11	force	force	NOUN
ajst-13265	34	12	fields	field	NOUN
ajst-13265	34	13	.	.	PUNCT
ajst-13265	35	1	the	the	DET
ajst-13265	35	2	classical	classical	ADJ
ajst-13265	35	3	force	force	NOUN
ajst-13265	35	4	field	field	NOUN
ajst-13265	35	5	model	model	NOUN
ajst-13265	35	6	is	be	AUX
ajst-13265	35	7	based	base	VERB
ajst-13265	35	8	on	on	ADP
ajst-13265	35	9	empirical	empirical	ADJ
ajst-13265	35	10	parameters	parameter	NOUN
ajst-13265	35	11	and	and	CCONJ
ajst-13265	35	12	is	be	AUX
ajst-13265	35	13	suitable	suitable	ADJ
ajst-13265	35	14	for	for	ADP
ajst-13265	35	15	describing	describe	VERB
ajst-13265	35	16	the	the	DET
ajst-13265	35	17	mechanical	mechanical	ADJ
ajst-13265	35	18	properties	property	NOUN
ajst-13265	35	19	and	and	CCONJ
ajst-13265	35	20	interactions	interaction	NOUN
ajst-13265	35	21	of	of	ADP
ajst-13265	35	22	molecules	molecule	NOUN
ajst-13265	35	23	,	,	PUNCT
ajst-13265	35	24	while	while	SCONJ
ajst-13265	35	25	the	the	DET
ajst-13265	35	26	quantum	quantum	ADJ
ajst-13265	35	27	force	force	NOUN
ajst-13265	35	28	field	field	NOUN
ajst-13265	35	29	model	model	NOUN
ajst-13265	35	30	is	be	AUX
ajst-13265	35	31	based	base	VERB
ajst-13265	35	32	on	on	ADP
ajst-13265	35	33	the	the	DET
ajst-13265	35	34	principles	principle	NOUN
ajst-13265	35	35	of	of	ADP
ajst-13265	35	36	quantum	quantum	ADJ
ajst-13265	35	37	mechanics	mechanic	NOUN
ajst-13265	35	38	and	and	CCONJ
ajst-13265	35	39	is	be	AUX
ajst-13265	35	40	suitable	suitable	ADJ
ajst-13265	35	41	for	for	ADP
ajst-13265	35	42	describing	describe	VERB
ajst-13265	35	43	the	the	DET
ajst-13265	35	44	electronic	electronic	ADJ
ajst-13265	35	45	structure	structure	NOUN
ajst-13265	35	46	and	and	CCONJ
ajst-13265	35	47	charge	charge	NOUN
ajst-13265	35	48	distribution	distribution	NOUN
ajst-13265	35	49	of	of	ADP
ajst-13265	35	50	atoms	atom	NOUN
ajst-13265	35	51	and	and	CCONJ
ajst-13265	35	52	molecules	molecule	NOUN
ajst-13265	35	53	.	.	PUNCT
ajst-13265	36	1	3.2	3.2	NUM
ajst-13265	36	2	.	.	PUNCT
ajst-13265	37	1	simulation	simulation	NOUN
ajst-13265	37	2	process	process	NOUN
ajst-13265	37	3	3.2.1	3.2.1	NUM
ajst-13265	37	4	.	.	PUNCT
ajst-13265	38	1	constructing	construct	VERB
ajst-13265	38	2	the	the	DET
ajst-13265	38	3	initial	initial	ADJ
ajst-13265	38	4	model	model	NOUN
ajst-13265	38	5	the	the	DET
ajst-13265	38	6	success	success	NOUN
ajst-13265	38	7	of	of	ADP
ajst-13265	38	8	an	an	DET
ajst-13265	38	9	md	md	PROPN
ajst-13265	38	10	simulation	simulation	NOUN
ajst-13265	38	11	depends	depend	VERB
ajst-13265	38	12	on	on	ADP
ajst-13265	38	13	creating	create	VERB
ajst-13265	38	14	an	an	DET
ajst-13265	38	15	effective	effective	ADJ
ajst-13265	38	16	initial	initial	ADJ
ajst-13265	38	17	model	model	NOUN
ajst-13265	38	18	.	.	PUNCT
ajst-13265	39	1	if	if	SCONJ
ajst-13265	39	2	the	the	DET
ajst-13265	39	3	initial	initial	ADJ
ajst-13265	39	4	model	model	NOUN
ajst-13265	39	5	is	be	AUX
ajst-13265	39	6	not	not	PART
ajst-13265	39	7	appropriate	appropriate	ADJ
ajst-13265	39	8	,	,	PUNCT
ajst-13265	39	9	it	it	PRON
ajst-13265	39	10	will	will	AUX
ajst-13265	39	11	not	not	PART
ajst-13265	39	12	only	only	ADV
ajst-13265	39	13	delay	delay	VERB
ajst-13265	39	14	the	the	DET
ajst-13265	39	15	time	time	NOUN
ajst-13265	39	16	for	for	SCONJ
ajst-13265	39	17	the	the	DET
ajst-13265	39	18	system	system	NOUN
ajst-13265	39	19	to	to	PART
ajst-13265	39	20	reach	reach	VERB
ajst-13265	39	21	a	a	DET
ajst-13265	39	22	stable	stable	ADJ
ajst-13265	39	23	equilibrium	equilibrium	NOUN
ajst-13265	39	24	,	,	PUNCT
ajst-13265	39	25	but	but	CCONJ
ajst-13265	39	26	also	also	ADV
ajst-13265	39	27	may	may	AUX
ajst-13265	39	28	lead	lead	VERB
ajst-13265	39	29	to	to	ADP
ajst-13265	39	30	serious	serious	ADJ
ajst-13265	39	31	deviation	deviation	NOUN
ajst-13265	39	32	of	of	ADP
ajst-13265	39	33	the	the	DET
ajst-13265	39	34	simulation	simulation	NOUN
ajst-13265	39	35	results	result	NOUN
ajst-13265	39	36	,	,	PUNCT
ajst-13265	39	37	or	or	CCONJ
ajst-13265	39	38	even	even	ADV
ajst-13265	39	39	failure	failure	NOUN
ajst-13265	39	40	of	of	ADP
ajst-13265	39	41	normal	normal	ADJ
ajst-13265	39	42	operation	operation	NOUN
ajst-13265	39	43	.	.	PUNCT
ajst-13265	40	1	in	in	ADP
ajst-13265	40	2	general	general	ADJ
ajst-13265	40	3	,	,	PUNCT
ajst-13265	40	4	in	in	ADP
ajst-13265	40	5	order	order	NOUN
ajst-13265	40	6	to	to	PART
ajst-13265	40	7	obtain	obtain	VERB
ajst-13265	40	8	the	the	DET
ajst-13265	40	9	best	good	ADJ
ajst-13265	40	10	initial	initial	ADJ
ajst-13265	40	11	model	model	NOUN
ajst-13265	40	12	,	,	PUNCT
ajst-13265	40	13	we	we	PRON
ajst-13265	40	14	need	need	VERB
ajst-13265	40	15	to	to	PART
ajst-13265	40	16	conduct	conduct	VERB
ajst-13265	40	17	a	a	DET
ajst-13265	40	18	thorough	thorough	ADJ
ajst-13265	40	19	research	research	NOUN
ajst-13265	40	20	and	and	CCONJ
ajst-13265	40	21	develop	develop	VERB
ajst-13265	40	22	the	the	DET
ajst-13265	40	23	best	good	ADJ
ajst-13265	40	24	configuration	configuration	NOUN
ajst-13265	40	25	based	base	VERB
ajst-13265	40	26	on	on	ADP
ajst-13265	40	27	actual	actual	ADJ
ajst-13265	40	28	test	test	NOUN
ajst-13265	40	29	data	datum	NOUN
ajst-13265	40	30	.	.	PUNCT
ajst-13265	41	1	to	to	PART
ajst-13265	41	2	ensure	ensure	VERB
ajst-13265	41	3	the	the	DET
ajst-13265	41	4	reliability	reliability	NOUN
ajst-13265	41	5	and	and	CCONJ
ajst-13265	41	6	stability	stability	NOUN
ajst-13265	41	7	of	of	ADP
ajst-13265	41	8	the	the	DET
ajst-13265	41	9	simulation	simulation	NOUN
ajst-13265	41	10	programme	programme	NOUN
ajst-13265	41	11	,	,	PUNCT
ajst-13265	41	12	overly	overly	ADV
ajst-13265	41	13	complex	complex	ADJ
ajst-13265	41	14	structures	structure	NOUN
ajst-13265	41	15	should	should	AUX
ajst-13265	41	16	be	be	AUX
ajst-13265	41	17	avoided	avoid	VERB
ajst-13265	41	18	as	as	ADV
ajst-13265	41	19	much	much	ADV
ajst-13265	41	20	as	as	ADP
ajst-13265	41	21	possible	possible	ADJ
ajst-13265	41	22	.	.	PUNCT
ajst-13265	42	1	the	the	DET
ajst-13265	42	2	forces	force	NOUN
ajst-13265	42	3	on	on	ADP
ajst-13265	42	4	the	the	DET
ajst-13265	42	5	atoms	atom	NOUN
ajst-13265	42	6	in	in	ADP
ajst-13265	42	7	the	the	DET
ajst-13265	42	8	md	md	PROPN
ajst-13265	42	9	are	be	AUX
ajst-13265	42	10	determined	determine	VERB
ajst-13265	42	11	by	by	ADP
ajst-13265	42	12	their	their	PRON
ajst-13265	42	13	interaction	interaction	NOUN
ajst-13265	42	14	potentials	potential	VERB
ajst-13265	42	15	,	,	PUNCT
ajst-13265	42	16	but	but	CCONJ
ajst-13265	42	17	when	when	SCONJ
ajst-13265	42	18	they	they	PRON
ajst-13265	42	19	deviate	deviate	VERB
ajst-13265	42	20	from	from	ADP
ajst-13265	42	21	their	their	PRON
ajst-13265	42	22	equilibrium	equilibrium	NOUN
ajst-13265	42	23	positions	position	NOUN
ajst-13265	42	24	,	,	PUNCT
ajst-13265	42	25	or	or	CCONJ
ajst-13265	42	26	when	when	SCONJ
ajst-13265	42	27	they	they	PRON
ajst-13265	42	28	are	be	AUX
ajst-13265	42	29	too	too	ADV
ajst-13265	42	30	close	close	ADJ
ajst-13265	42	31	to	to	ADP
ajst-13265	42	32	each	each	DET
ajst-13265	42	33	other	other	ADJ
ajst-13265	42	34	,	,	PUNCT
ajst-13265	42	35	the	the	DET
ajst-13265	42	36	forces	force	NOUN
ajst-13265	42	37	on	on	ADP
ajst-13265	42	38	the	the	DET
ajst-13265	42	39	atoms	atom	NOUN
ajst-13265	42	40	increase	increase	NOUN
ajst-13265	42	41	dramatically	dramatically	ADV
ajst-13265	42	42	,	,	PUNCT
ajst-13265	42	43	which	which	PRON
ajst-13265	42	44	will	will	AUX
ajst-13265	42	45	result	result	VERB
ajst-13265	42	46	in	in	ADP
ajst-13265	42	47	the	the	DET
ajst-13265	42	48	simulation	simulation	NOUN
ajst-13265	42	49	programme	programme	NOUN
ajst-13265	42	50	not	not	PART
ajst-13265	42	51	being	be	AUX
ajst-13265	42	52	able	able	ADJ
ajst-13265	42	53	to	to	PART
ajst-13265	42	54	accurately	accurately	ADV
ajst-13265	42	55	track	track	VERB
ajst-13265	42	56	the	the	DET
ajst-13265	42	57	motions	motion	NOUN
ajst-13265	42	58	of	of	ADP
ajst-13265	42	59	the	the	DET
ajst-13265	42	60	atoms	atom	NOUN
ajst-13265	42	61	,	,	PUNCT
ajst-13265	42	62	which	which	PRON
ajst-13265	42	63	will	will	AUX
ajst-13265	42	64	make	make	VERB
ajst-13265	42	65	the	the	DET
ajst-13265	42	66	data	datum	NOUN
ajst-13265	42	67	of	of	ADP
ajst-13265	42	68	the	the	DET
ajst-13265	42	69	atoms	atom	NOUN
ajst-13265	42	70	lost	lose	VERB
ajst-13265	42	71	or	or	CCONJ
ajst-13265	42	72	calculate	calculate	VERB
ajst-13265	42	73	physical	physical	ADJ
ajst-13265	42	74	quantities	quantity	NOUN
ajst-13265	42	75	(	(	PUNCT
ajst-13265	42	76	e.g.	e.g.	ADV
ajst-13265	42	77	,	,	PUNCT
ajst-13265	42	78	system	system	NOUN
ajst-13265	42	79	energy	energy	NOUN
ajst-13265	42	80	,	,	PUNCT
ajst-13265	42	81	temperature	temperature	NOUN
ajst-13265	42	82	,	,	PUNCT
ajst-13265	42	83	and	and	CCONJ
ajst-13265	42	84	pressure	pressure	NOUN
ajst-13265	42	85	,	,	PUNCT
ajst-13265	42	86	etc	etc	X
ajst-13265	42	87	.	.	X
ajst-13265	42	88	)	)	PUNCT
ajst-13265	43	1	beyond	beyond	ADP
ajst-13265	43	2	what	what	PRON
ajst-13265	43	3	is	be	AUX
ajst-13265	43	4	expected	expect	VERB
ajst-13265	43	5	.	.	PUNCT
ajst-13265	44	1	after	after	ADP
ajst-13265	44	2	completing	complete	VERB
ajst-13265	44	3	the	the	DET
ajst-13265	44	4	initial	initial	ADJ
ajst-13265	44	5	model	model	NOUN
ajst-13265	44	6	construction	construction	NOUN
ajst-13265	44	7	,	,	PUNCT
ajst-13265	44	8	the	the	DET
ajst-13265	44	9	initial	initial	ADJ
ajst-13265	44	10	energy	energy	NOUN
ajst-13265	44	11	consumption	consumption	NOUN
ajst-13265	44	12	of	of	ADP
ajst-13265	44	13	the	the	DET
ajst-13265	44	14	system	system	NOUN
ajst-13265	44	15	can	can	AUX
ajst-13265	44	16	be	be	AUX
ajst-13265	44	17	effectively	effectively	ADV
ajst-13265	44	18	reduced	reduce	VERB
ajst-13265	44	19	by	by	ADP
ajst-13265	44	20	taking	take	VERB
ajst-13265	44	21	effective	effective	ADJ
ajst-13265	44	22	energy	energy	NOUN
ajst-13265	44	23	minimisation	minimisation	NOUN
ajst-13265	44	24	measures	measure	NOUN
ajst-13265	44	25	.	.	PUNCT
ajst-13265	45	1	although	although	SCONJ
ajst-13265	45	2	energy	energy	NOUN
ajst-13265	45	3	minimisation	minimisation	NOUN
ajst-13265	45	4	optimisation	optimisation	NOUN
ajst-13265	45	5	can	can	AUX
ajst-13265	45	6	be	be	AUX
ajst-13265	45	7	effective	effective	ADJ
ajst-13265	45	8	up	up	ADP
ajst-13265	45	9	to	to	ADP
ajst-13265	45	10	a	a	DET
ajst-13265	45	11	certain	certain	ADJ
ajst-13265	45	12	point	point	NOUN
ajst-13265	45	13	,	,	PUNCT
ajst-13265	45	14	it	it	PRON
ajst-13265	45	15	still	still	ADV
ajst-13265	45	16	does	do	AUX
ajst-13265	45	17	not	not	PART
ajst-13265	45	18	solve	solve	VERB
ajst-13265	45	19	the	the	DET
ajst-13265	45	20	problem	problem	NOUN
ajst-13265	45	21	completely	completely	ADV
ajst-13265	45	22	,	,	PUNCT
ajst-13265	45	23	so	so	CCONJ
ajst-13265	45	24	it	it	PRON
ajst-13265	45	25	is	be	AUX
ajst-13265	45	26	important	important	ADJ
ajst-13265	45	27	to	to	PART
ajst-13265	45	28	keep	keep	VERB
ajst-13265	45	29	in	in	ADP
ajst-13265	45	30	mind	mind	NOUN
ajst-13265	45	31	that	that	SCONJ
ajst-13265	45	32	the	the	DET
ajst-13265	45	33	actual	actual	ADJ
ajst-13265	45	34	physical	physical	ADJ
ajst-13265	45	35	structure	structure	NOUN
ajst-13265	45	36	prevails	prevail	VERB
ajst-13265	45	37	when	when	SCONJ
ajst-13265	45	38	constructing	construct	VERB
ajst-13265	45	39	the	the	DET
ajst-13265	45	40	initial	initial	ADJ
ajst-13265	45	41	model	model	NOUN
ajst-13265	45	42	as	as	ADP
ajst-13265	45	43	a	a	DET
ajst-13265	45	44	way	way	NOUN
ajst-13265	45	45	of	of	ADP
ajst-13265	45	46	ensuring	ensure	VERB
ajst-13265	45	47	that	that	SCONJ
ajst-13265	45	48	the	the	DET
ajst-13265	45	49	model	model	NOUN
ajst-13265	45	50	is	be	AUX
ajst-13265	45	51	reliable	reliable	ADJ
ajst-13265	45	52	and	and	CCONJ
ajst-13265	45	53	operable	operable	ADJ
ajst-13265	45	54	.	.	PUNCT
ajst-13265	46	1	3.2.2	3.2.2	X
ajst-13265	46	2	.	.	PUNCT
ajst-13265	46	3	numerical	numerical	ADJ
ajst-13265	46	4	integration	integration	NOUN
ajst-13265	46	5	of	of	ADP
ajst-13265	46	6	the	the	DET
ajst-13265	46	7	equations	equation	NOUN
ajst-13265	46	8	of	of	ADP
ajst-13265	46	9	motion	motion	NOUN
ajst-13265	46	10	with	with	ADP
ajst-13265	46	11	md	md	PROPN
ajst-13265	46	12	simulations	simulation	NOUN
ajst-13265	46	13	,	,	PUNCT
ajst-13265	46	14	we	we	PRON
ajst-13265	46	15	can	can	AUX
ajst-13265	46	16	accurately	accurately	ADV
ajst-13265	46	17	determine	determine	VERB
ajst-13265	46	18	the	the	DET
ajst-13265	46	19	velocity	velocity	NOUN
ajst-13265	46	20	𝑣	𝑣	ADP
ajst-13265	46	21	,	,	PUNCT
ajst-13265	46	22	position	position	NOUN
ajst-13265	46	23	𝛾	𝛾	NOUN
ajst-13265	46	24	,	,	PUNCT
ajst-13265	46	25	and	and	CCONJ
ajst-13265	46	26	forces	force	NOUN
ajst-13265	46	27	on	on	ADP
ajst-13265	46	28	each	each	DET
ajst-13265	46	29	particle	particle	NOUN
ajst-13265	46	30	𝐹	𝐹	PROPN
ajst-13265	46	31	and	and	CCONJ
ajst-13265	46	32	use	use	VERB
ajst-13265	46	33	this	this	DET
ajst-13265	46	34	information	information	NOUN
ajst-13265	46	35	as	as	ADP
ajst-13265	46	36	a	a	DET
ajst-13265	46	37	basis	basis	NOUN
ajst-13265	46	38	for	for	ADP
ajst-13265	46	39	better	well	ADV
ajst-13265	46	40	predicting	predict	VERB
ajst-13265	46	41	the	the	DET
ajst-13265	46	42	characteristics	characteristic	NOUN
ajst-13265	46	43	of	of	ADP
ajst-13265	46	44	the	the	DET
ajst-13265	46	45	next	next	ADJ
ajst-13265	46	46	time	time	NOUN
ajst-13265	46	47	step	step	NOUN
ajst-13265	46	48	.	.	PUNCT
ajst-13265	47	1	during	during	ADP
ajst-13265	47	2	this	this	DET
ajst-13265	47	3	motion	motion	NOUN
ajst-13265	47	4	,	,	PUNCT
ajst-13265	47	5	each	each	DET
ajst-13265	47	6	particle	particle	NOUN
ajst-13265	47	7	motion	motion	NOUN
ajst-13265	47	8	can	can	AUX
ajst-13265	47	9	be	be	AUX
ajst-13265	47	10	characterised	characterise	VERB
ajst-13265	47	11	by	by	ADP
ajst-13265	47	12	newton	newton	PROPN
ajst-13265	47	13	's	's	PART
ajst-13265	47	14	second	second	ADJ
ajst-13265	47	15	law	law	NOUN
ajst-13265	47	16	:	:	PUNCT
ajst-13265	47	17	𝑚	𝑚	PROPN
ajst-13265	47	18	∑	∑	PUNCT
ajst-13265	47	19	𝐹	𝐹	PROPN
ajst-13265	47	20	𝑖	𝑖	SYM
ajst-13265	47	21	1,2,3	1,2,3	NUM
ajst-13265	47	22	,	,	PUNCT
ajst-13265	47	23	⋯	⋯	VERB
ajst-13265	47	24	𝑁	𝑁	PROPN
ajst-13265	47	25	(	(	PUNCT
ajst-13265	47	26	1	1	NUM
ajst-13265	47	27	)	)	PUNCT
ajst-13265	47	28	where	where	SCONJ
ajst-13265	47	29	𝑚	𝑚	PROPN
ajst-13265	47	30	is	be	AUX
ajst-13265	47	31	the	the	DET
ajst-13265	47	32	mass	mass	NOUN
ajst-13265	47	33	of	of	ADP
ajst-13265	47	34	the	the	DET
ajst-13265	47	35	i	i	PROPN
ajst-13265	47	36	-	-	PUNCT
ajst-13265	47	37	th	th	X
ajst-13265	47	38	particle	particle	NOUN
ajst-13265	47	39	,	,	PUNCT
ajst-13265	47	40	n	n	X
ajst-13265	47	41	is	be	AUX
ajst-13265	47	42	the	the	DET
ajst-13265	47	43	total	total	ADJ
ajst-13265	47	44	number	number	NOUN
ajst-13265	47	45	of	of	ADP
ajst-13265	47	46	particles	particle	NOUN
ajst-13265	47	47	in	in	ADP
ajst-13265	47	48	the	the	DET
ajst-13265	47	49	system	system	NOUN
ajst-13265	47	50	,	,	PUNCT
ajst-13265	47	51	and	and	CCONJ
ajst-13265	47	52	𝐹	𝐹	PROPN
ajst-13265	47	53	is	be	AUX
ajst-13265	47	54	the	the	DET
ajst-13265	47	55	force	force	NOUN
ajst-13265	47	56	of	of	ADP
ajst-13265	47	57	the	the	DET
ajst-13265	47	58	j	j	PROPN
ajst-13265	47	59	-	-	PUNCT
ajst-13265	47	60	th	th	VERB
ajst-13265	47	61	particle	particle	NOUN
ajst-13265	47	62	acting	act	VERB
ajst-13265	47	63	on	on	ADP
ajst-13265	47	64	the	the	DET
ajst-13265	47	65	i	i	PROPN
ajst-13265	47	66	-	-	PUNCT
ajst-13265	47	67	th	th	X
ajst-13265	47	68	particle	particle	NOUN
ajst-13265	47	69	.	.	PUNCT
ajst-13265	48	1	by	by	ADP
ajst-13265	48	2	numerically	numerically	ADV
ajst-13265	48	3	integrating	integrate	VERB
ajst-13265	48	4	the	the	DET
ajst-13265	48	5	equations	equation	NOUN
ajst-13265	48	6	of	of	ADP
ajst-13265	48	7	motion	motion	NOUN
ajst-13265	48	8	,	,	PUNCT
ajst-13265	48	9	the	the	DET
ajst-13265	48	10	value	value	NOUN
ajst-13265	48	11	of	of	ADP
ajst-13265	48	12	its	its	PRON
ajst-13265	48	13	potential	potential	ADJ
ajst-13265	48	14	energy	energy	NOUN
ajst-13265	48	15	can	can	AUX
ajst-13265	48	16	be	be	AUX
ajst-13265	48	17	estimated	estimate	VERB
ajst-13265	48	18	by	by	ADP
ajst-13265	48	19	using	use	VERB
ajst-13265	48	20	the	the	DET
ajst-13265	48	21	time	time	NOUN
ajst-13265	48	22	step	step	NOUN
ajst-13265	48	23	of	of	ADP
ajst-13265	48	24	its	its	PRON
ajst-13265	48	25	previous	previous	ADJ
ajst-13265	48	26	step	step	NOUN
ajst-13265	48	27	as	as	ADP
ajst-13265	48	28	a	a	DET
ajst-13265	48	29	reference	reference	NOUN
ajst-13265	48	30	.	.	PUNCT
ajst-13265	49	1	numerical	numerical	ADJ
ajst-13265	49	2	integration	integration	NOUN
ajst-13265	49	3	methods	method	NOUN
ajst-13265	49	4	for	for	ADP
ajst-13265	49	5	the	the	DET
ajst-13265	49	6	equations	equation	NOUN
ajst-13265	49	7	of	of	ADP
ajst-13265	49	8	motion	motion	NOUN
ajst-13265	49	9	can	can	AUX
ajst-13265	49	10	be	be	AUX
ajst-13265	49	11	classified	classify	VERB
ajst-13265	49	12	into	into	ADP
ajst-13265	49	13	verlet	verlet	NOUN
ajst-13265	49	14	's	's	PART
ajst-13265	49	15	algorithm	algorithm	NOUN
ajst-13265	49	16	,	,	PUNCT
ajst-13265	49	17	frog	frog	NOUN
ajst-13265	49	18	hopper	hopper	NOUN
ajst-13265	49	19	's	's	PART
ajst-13265	49	20	algorithm	algorithm	NOUN
ajst-13265	49	21	,	,	PUNCT
ajst-13265	49	22	and	and	CCONJ
ajst-13265	49	23	predictive	predictive	ADJ
ajst-13265	49	24	correction	correction	NOUN
ajst-13265	49	25	algorithm[9	algorithm[9	NOUN
ajst-13265	49	26	]	]	PUNCT
ajst-13265	49	27	.	.	PUNCT
ajst-13265	50	1	3.2.3	3.2.3	X
ajst-13265	50	2	.	.	PUNCT
ajst-13265	50	3	analogue	analogue	NOUN
ajst-13265	50	4	parameter	parameter	NOUN
ajst-13265	50	5	setting	set	VERB
ajst-13265	50	6	successful	successful	ADJ
ajst-13265	50	7	implementation	implementation	NOUN
ajst-13265	50	8	of	of	ADP
ajst-13265	50	9	md	md	PROPN
ajst-13265	50	10	simulations	simulation	NOUN
ajst-13265	50	11	depends	depend	VERB
ajst-13265	50	12	not	not	PART
ajst-13265	50	13	only	only	ADV
ajst-13265	50	14	on	on	ADP
ajst-13265	50	15	the	the	DET
ajst-13265	50	16	establishment	establishment	NOUN
ajst-13265	50	17	of	of	ADP
ajst-13265	50	18	a	a	DET
ajst-13265	50	19	reasonable	reasonable	ADJ
ajst-13265	50	20	initial	initial	ADJ
ajst-13265	50	21	model	model	NOUN
ajst-13265	50	22	and	and	CCONJ
ajst-13265	50	23	the	the	DET
ajst-13265	50	24	precise	precise	ADJ
ajst-13265	50	25	selection	selection	NOUN
ajst-13265	50	26	of	of	ADP
ajst-13265	50	27	the	the	DET
ajst-13265	50	28	optimal	optimal	ADJ
ajst-13265	50	29	numerical	numerical	ADJ
ajst-13265	50	30	integration	integration	NOUN
ajst-13265	50	31	algorithm	algorithm	NOUN
ajst-13265	50	32	,	,	PUNCT
ajst-13265	50	33	but	but	CCONJ
ajst-13265	50	34	also	also	ADV
ajst-13265	50	35	on	on	ADP
ajst-13265	50	36	the	the	DET
ajst-13265	50	37	precise	precise	ADJ
ajst-13265	50	38	tuning	tuning	NOUN
ajst-13265	50	39	of	of	ADP
ajst-13265	50	40	a	a	DET
ajst-13265	50	41	number	number	NOUN
ajst-13265	50	42	of	of	ADP
ajst-13265	50	43	key	key	ADJ
ajst-13265	50	44	parameters	parameter	NOUN
ajst-13265	50	45	to	to	PART
ajst-13265	50	46	ensure	ensure	VERB
ajst-13265	50	47	the	the	DET
ajst-13265	50	48	validity	validity	NOUN
ajst-13265	50	49	and	and	CCONJ
ajst-13265	50	50	accuracy	accuracy	NOUN
ajst-13265	50	51	of	of	ADP
ajst-13265	50	52	the	the	DET
ajst-13265	50	53	simulation	simulation	NOUN
ajst-13265	50	54	.	.	PUNCT
ajst-13265	51	1	(	(	PUNCT
ajst-13265	51	2	1	1	X
ajst-13265	51	3	)	)	PUNCT
ajst-13265	51	4	initial	initial	ADJ
ajst-13265	51	5	speed	speed	NOUN
ajst-13265	51	6	:	:	PUNCT
ajst-13265	51	7	before	before	SCONJ
ajst-13265	51	8	the	the	DET
ajst-13265	51	9	md	md	PROPN
ajst-13265	51	10	simulation	simulation	PROPN
ajst-13265	51	11	begins	begin	VERB
ajst-13265	51	12	,	,	PUNCT
ajst-13265	51	13	the	the	DET
ajst-13265	51	14	150	150	NUM
ajst-13265	51	15	initial	initial	ADJ
ajst-13265	51	16	speed	speed	NOUN
ajst-13265	51	17	that	that	PRON
ajst-13265	51	18	needs	need	VERB
ajst-13265	51	19	to	to	PART
ajst-13265	51	20	be	be	AUX
ajst-13265	51	21	assumed	assume	VERB
ajst-13265	51	22	for	for	ADP
ajst-13265	51	23	the	the	DET
ajst-13265	51	24	simulated	simulate	VERB
ajst-13265	51	25	system	system	NOUN
ajst-13265	51	26	.	.	PUNCT
ajst-13265	52	1	by	by	ADP
ajst-13265	52	2	adjusting	adjust	VERB
ajst-13265	52	3	the	the	DET
ajst-13265	52	4	initial	initial	ADJ
ajst-13265	52	5	running	running	NOUN
ajst-13265	52	6	rate	rate	NOUN
ajst-13265	52	7	of	of	ADP
ajst-13265	52	8	the	the	DET
ajst-13265	52	9	system	system	NOUN
ajst-13265	52	10	,	,	PUNCT
ajst-13265	52	11	the	the	DET
ajst-13265	52	12	time	time	NOUN
ajst-13265	52	13	for	for	SCONJ
ajst-13265	52	14	it	it	PRON
ajst-13265	52	15	to	to	PART
ajst-13265	52	16	achieve	achieve	VERB
ajst-13265	52	17	stable	stable	ADJ
ajst-13265	52	18	operation	operation	NOUN
ajst-13265	52	19	can	can	AUX
ajst-13265	52	20	be	be	AUX
ajst-13265	52	21	greatly	greatly	ADV
ajst-13265	52	22	reduced	reduce	VERB
ajst-13265	52	23	.	.	PUNCT
ajst-13265	53	1	at	at	ADP
ajst-13265	53	2	the	the	DET
ajst-13265	53	3	same	same	ADJ
ajst-13265	53	4	time	time	NOUN
ajst-13265	53	5	,	,	PUNCT
ajst-13265	53	6	its	its	PRON
ajst-13265	53	7	system	system	NOUN
ajst-13265	53	8	temperature	temperature	NOUN
ajst-13265	53	9	is	be	AUX
ajst-13265	53	10	also	also	ADV
ajst-13265	53	11	affected	affect	VERB
ajst-13265	53	12	by	by	ADP
ajst-13265	53	13	the	the	DET
ajst-13265	53	14	particle	particle	NOUN
ajst-13265	53	15	running	running	NOUN
ajst-13265	53	16	rate	rate	NOUN
ajst-13265	53	17	,	,	PUNCT
ajst-13265	53	18	and	and	CCONJ
ajst-13265	53	19	usually	usually	ADV
ajst-13265	53	20	an	an	DET
ajst-13265	53	21	initial	initial	ADJ
ajst-13265	53	22	rate	rate	NOUN
ajst-13265	53	23	as	as	ADP
ajst-13265	53	24	close	close	ADV
ajst-13265	53	25	to	to	ADP
ajst-13265	53	26	the	the	DET
ajst-13265	53	27	real	real	ADJ
ajst-13265	53	28	temperature	temperature	NOUN
ajst-13265	53	29	should	should	AUX
ajst-13265	53	30	be	be	AUX
ajst-13265	53	31	set	set	VERB
ajst-13265	53	32	for	for	ADP
ajst-13265	53	33	the	the	DET
ajst-13265	53	34	system	system	NOUN
ajst-13265	53	35	as	as	ADP
ajst-13265	53	36	possible	possible	ADJ
ajst-13265	53	37	.	.	PUNCT
ajst-13265	54	1	(	(	PUNCT
ajst-13265	54	2	2	2	X
ajst-13265	54	3	)	)	PUNCT
ajst-13265	54	4	potential	potential	ADJ
ajst-13265	54	5	functions	function	NOUN
ajst-13265	54	6	:	:	PUNCT
ajst-13265	54	7	potential	potential	ADJ
ajst-13265	54	8	functions	function	NOUN
ajst-13265	54	9	(	(	PUNCT
ajst-13265	54	10	or	or	CCONJ
ajst-13265	54	11	energy	energy	NOUN
ajst-13265	54	12	functions	function	NOUN
ajst-13265	54	13	)	)	PUNCT
ajst-13265	54	14	are	be	AUX
ajst-13265	54	15	mathematical	mathematical	ADJ
ajst-13265	54	16	functions	function	NOUN
ajst-13265	54	17	that	that	PRON
ajst-13265	54	18	describe	describe	VERB
ajst-13265	54	19	the	the	DET
ajst-13265	54	20	interactions	interaction	NOUN
ajst-13265	54	21	between	between	ADP
ajst-13265	54	22	molecules	molecule	NOUN
ajst-13265	54	23	.	.	PUNCT
ajst-13265	55	1	these	these	DET
ajst-13265	55	2	functions	function	NOUN
ajst-13265	55	3	are	be	AUX
ajst-13265	55	4	used	use	VERB
ajst-13265	55	5	to	to	PART
ajst-13265	55	6	calculate	calculate	VERB
ajst-13265	55	7	the	the	DET
ajst-13265	55	8	interaction	interaction	NOUN
ajst-13265	55	9	energies	energy	NOUN
ajst-13265	55	10	between	between	ADP
ajst-13265	55	11	molecules	molecule	NOUN
ajst-13265	55	12	in	in	ADP
ajst-13265	55	13	a	a	DET
ajst-13265	55	14	simulated	simulated	ADJ
ajst-13265	55	15	system	system	NOUN
ajst-13265	55	16	and	and	CCONJ
ajst-13265	55	17	thus	thus	ADV
ajst-13265	55	18	determine	determine	VERB
ajst-13265	55	19	the	the	DET
ajst-13265	55	20	motion	motion	NOUN
ajst-13265	55	21	and	and	CCONJ
ajst-13265	55	22	behaviour	behaviour	NOUN
ajst-13265	55	23	of	of	ADP
ajst-13265	55	24	the	the	DET
ajst-13265	55	25	molecules	molecule	NOUN
ajst-13265	55	26	.	.	PUNCT
ajst-13265	56	1	in	in	ADP
ajst-13265	56	2	organic	organic	ADJ
ajst-13265	56	3	matter	matter	NOUN
ajst-13265	56	4	,	,	PUNCT
ajst-13265	56	5	the	the	DET
ajst-13265	56	6	parameter	parameter	NOUN
ajst-13265	56	7	describing	describe	VERB
ajst-13265	56	8	the	the	DET
ajst-13265	56	9	interaction	interaction	NOUN
ajst-13265	56	10	between	between	ADP
ajst-13265	56	11	them	they	PRON
ajst-13265	56	12	is	be	AUX
ajst-13265	56	13	often	often	ADV
ajst-13265	56	14	referred	refer	VERB
ajst-13265	56	15	to	to	ADP
ajst-13265	56	16	as	as	ADP
ajst-13265	56	17	the	the	DET
ajst-13265	56	18	force	force	NOUN
ajst-13265	56	19	field	field	NOUN
ajst-13265	56	20	.	.	PUNCT
ajst-13265	57	1	different	different	ADJ
ajst-13265	57	2	potential	potential	ADJ
ajst-13265	57	3	functions	function	NOUN
ajst-13265	57	4	take	take	VERB
ajst-13265	57	5	into	into	ADP
ajst-13265	57	6	account	account	NOUN
ajst-13265	57	7	different	different	ADJ
ajst-13265	57	8	types	type	NOUN
ajst-13265	57	9	of	of	ADP
ajst-13265	57	10	interactions	interaction	NOUN
ajst-13265	57	11	,	,	PUNCT
ajst-13265	57	12	including	include	VERB
ajst-13265	57	13	bond	bond	NOUN
ajst-13265	57	14	energies	energy	NOUN
ajst-13265	57	15	,	,	PUNCT
ajst-13265	57	16	angular	angular	ADJ
ajst-13265	57	17	energies	energy	NOUN
ajst-13265	57	18	,	,	PUNCT
ajst-13265	57	19	van	van	PROPN
ajst-13265	57	20	der	der	NOUN
ajst-13265	57	21	waals	waal	NOUN
ajst-13265	57	22	forces	force	NOUN
ajst-13265	57	23	,	,	PUNCT
ajst-13265	57	24	coulomb	coulomb	NOUN
ajst-13265	57	25	interactions	interaction	NOUN
ajst-13265	57	26	,	,	PUNCT
ajst-13265	57	27	and	and	CCONJ
ajst-13265	57	28	so	so	ADV
ajst-13265	57	29	on	on	ADV
ajst-13265	57	30	.	.	PUNCT
ajst-13265	58	1	for	for	ADP
ajst-13265	58	2	the	the	DET
ajst-13265	58	3	simulation	simulation	NOUN
ajst-13265	58	4	of	of	ADP
ajst-13265	58	5	complex	complex	ADJ
ajst-13265	58	6	systems	system	NOUN
ajst-13265	58	7	,	,	PUNCT
ajst-13265	58	8	a	a	DET
ajst-13265	58	9	variety	variety	NOUN
ajst-13265	58	10	of	of	ADP
ajst-13265	58	11	hybrid	hybrid	ADJ
ajst-13265	58	12	potential	potential	ADJ
ajst-13265	58	13	functions	function	NOUN
ajst-13265	58	14	can	can	AUX
ajst-13265	58	15	be	be	AUX
ajst-13265	58	16	chosen	choose	VERB
ajst-13265	58	17	to	to	PART
ajst-13265	58	18	describe	describe	VERB
ajst-13265	58	19	the	the	DET
ajst-13265	58	20	simulated	simulated	ADJ
ajst-13265	58	21	system	system	NOUN
ajst-13265	58	22	.	.	PUNCT
ajst-13265	59	1	(	(	PUNCT
ajst-13265	59	2	3	3	X
ajst-13265	59	3	)	)	PUNCT
ajst-13265	59	4	boundary	boundary	ADJ
ajst-13265	59	5	conditions	condition	NOUN
ajst-13265	59	6	:	:	PUNCT
ajst-13265	59	7	when	when	SCONJ
ajst-13265	59	8	performing	perform	VERB
ajst-13265	59	9	molecular	molecular	ADJ
ajst-13265	59	10	dynamics	dynamic	NOUN
ajst-13265	59	11	simulations	simulation	NOUN
ajst-13265	59	12	,	,	PUNCT
ajst-13265	59	13	some	some	DET
ajst-13265	59	14	boundary	boundary	ADJ
ajst-13265	59	15	conditions	condition	NOUN
ajst-13265	59	16	are	be	AUX
ajst-13265	59	17	needed	need	VERB
ajst-13265	59	18	to	to	PART
ajst-13265	59	19	simulate	simulate	VERB
ajst-13265	59	20	the	the	DET
ajst-13265	59	21	interaction	interaction	NOUN
ajst-13265	59	22	of	of	ADP
ajst-13265	59	23	the	the	DET
ajst-13265	59	24	system	system	NOUN
ajst-13265	59	25	with	with	ADP
ajst-13265	59	26	the	the	DET
ajst-13265	59	27	outside	outside	ADJ
ajst-13265	59	28	world	world	NOUN
ajst-13265	59	29	,	,	PUNCT
ajst-13265	59	30	this	this	PRON
ajst-13265	59	31	is	be	AUX
ajst-13265	59	32	because	because	SCONJ
ajst-13265	59	33	in	in	ADP
ajst-13265	59	34	practical	practical	ADJ
ajst-13265	59	35	calculations	calculation	NOUN
ajst-13265	59	36	,	,	PUNCT
ajst-13265	59	37	molecular	molecular	ADJ
ajst-13265	59	38	dynamics	dynamic	NOUN
ajst-13265	59	39	methods	method	NOUN
ajst-13265	59	40	are	be	AUX
ajst-13265	59	41	limited	limit	VERB
ajst-13265	59	42	by	by	ADP
ajst-13265	59	43	finite	finite	ADJ
ajst-13265	59	44	observation	observation	NOUN
ajst-13265	59	45	time	time	NOUN
ajst-13265	59	46	and	and	CCONJ
ajst-13265	59	47	finite	finite	ADJ
ajst-13265	59	48	system	system	NOUN
ajst-13265	59	49	size	size	NOUN
ajst-13265	59	50	,	,	PUNCT
ajst-13265	59	51	and	and	CCONJ
ajst-13265	59	52	the	the	DET
ajst-13265	59	53	way	way	NOUN
ajst-13265	59	54	to	to	PART
ajst-13265	59	55	overcome	overcome	VERB
ajst-13265	59	56	this	this	DET
ajst-13265	59	57	difficulty	difficulty	NOUN
ajst-13265	59	58	is	be	AUX
ajst-13265	59	59	to	to	PART
ajst-13265	59	60	impose	impose	VERB
ajst-13265	59	61	periodic	periodic	ADJ
ajst-13265	59	62	boundary	boundary	ADJ
ajst-13265	59	63	conditions	condition	NOUN
ajst-13265	59	64	[	[	X
ajst-13265	59	65	11	11	NUM
ajst-13265	59	66	]	]	PUNCT
ajst-13265	59	67	.	.	PUNCT
ajst-13265	60	1	the	the	DET
ajst-13265	60	2	periodic	periodic	ADJ
ajst-13265	60	3	boundary	boundary	ADJ
ajst-13265	60	4	condition	condition	NOUN
ajst-13265	60	5	is	be	AUX
ajst-13265	60	6	one	one	NUM
ajst-13265	60	7	of	of	ADP
ajst-13265	60	8	the	the	DET
ajst-13265	60	9	most	most	ADV
ajst-13265	60	10	widely	widely	ADV
ajst-13265	60	11	used	use	VERB
ajst-13265	60	12	boundary	boundary	ADJ
ajst-13265	60	13	conditions	condition	NOUN
ajst-13265	60	14	in	in	ADP
ajst-13265	60	15	molecular	molecular	ADJ
ajst-13265	60	16	dynamics	dynamic	NOUN
ajst-13265	60	17	simulations	simulation	NOUN
ajst-13265	60	18	,	,	PUNCT
ajst-13265	60	19	in	in	ADP
ajst-13265	60	20	which	which	PRON
ajst-13265	60	21	the	the	DET
ajst-13265	60	22	simulated	simulate	VERB
ajst-13265	60	23	system	system	NOUN
ajst-13265	60	24	is	be	AUX
ajst-13265	60	25	considered	consider	VERB
ajst-13265	60	26	to	to	PART
ajst-13265	60	27	repeat	repeat	VERB
ajst-13265	60	28	infinitely	infinitely	ADV
ajst-13265	60	29	periodically	periodically	ADV
ajst-13265	60	30	,	,	PUNCT
ajst-13265	60	31	like	like	ADP
ajst-13265	60	32	an	an	DET
ajst-13265	60	33	infinitely	infinitely	ADV
ajst-13265	60	34	large	large	ADJ
ajst-13265	60	35	crystal	crystal	NOUN
ajst-13265	60	36	.	.	PUNCT
ajst-13265	61	1	when	when	SCONJ
ajst-13265	61	2	a	a	DET
ajst-13265	61	3	molecule	molecule	NOUN
ajst-13265	61	4	leaves	leave	VERB
ajst-13265	61	5	one	one	NUM
ajst-13265	61	6	side	side	NOUN
ajst-13265	61	7	of	of	ADP
ajst-13265	61	8	a	a	DET
ajst-13265	61	9	simulation	simulation	NOUN
ajst-13265	61	10	box	box	NOUN
ajst-13265	61	11	,	,	PUNCT
ajst-13265	61	12	it	it	PRON
ajst-13265	61	13	re	re	VERB
ajst-13265	61	14	-	-	NOUN
ajst-13265	61	15	enters	enter	VERB
ajst-13265	61	16	from	from	ADP
ajst-13265	61	17	the	the	DET
ajst-13265	61	18	opposite	opposite	ADJ
ajst-13265	61	19	side	side	NOUN
ajst-13265	61	20	to	to	PART
ajst-13265	61	21	maintain	maintain	VERB
ajst-13265	61	22	the	the	DET
ajst-13265	61	23	continuity	continuity	NOUN
ajst-13265	61	24	of	of	ADP
ajst-13265	61	25	the	the	DET
ajst-13265	61	26	system	system	NOUN
ajst-13265	61	27	,	,	PUNCT
ajst-13265	61	28	which	which	PRON
ajst-13265	61	29	avoids	avoid	VERB
ajst-13265	61	30	the	the	DET
ajst-13265	61	31	influence	influence	NOUN
ajst-13265	61	32	of	of	ADP
ajst-13265	61	33	surface	surface	NOUN
ajst-13265	61	34	effects	effect	NOUN
ajst-13265	61	35	on	on	ADP
ajst-13265	61	36	the	the	DET
ajst-13265	61	37	simulation	simulation	NOUN
ajst-13265	61	38	results	result	VERB
ajst-13265	61	39	.	.	PUNCT
ajst-13265	62	1	in	in	ADP
ajst-13265	62	2	addition	addition	NOUN
ajst-13265	62	3	to	to	ADP
ajst-13265	62	4	the	the	DET
ajst-13265	62	5	periodic	periodic	ADJ
ajst-13265	62	6	boundary	boundary	ADJ
ajst-13265	62	7	conditions	condition	NOUN
ajst-13265	62	8	,	,	PUNCT
ajst-13265	62	9	there	there	PRON
ajst-13265	62	10	are	be	VERB
ajst-13265	62	11	also	also	ADV
ajst-13265	62	12	fixed	fix	VERB
ajst-13265	62	13	boundary	boundary	ADJ
ajst-13265	62	14	conditions	condition	NOUN
ajst-13265	62	15	and	and	CCONJ
ajst-13265	62	16	free	free	ADJ
ajst-13265	62	17	boundary	boundary	ADJ
ajst-13265	62	18	conditions	condition	NOUN
ajst-13265	62	19	.	.	PUNCT
ajst-13265	63	1	fixed	fix	VERB
ajst-13265	63	2	boundary	boundary	ADJ
ajst-13265	63	3	conditions	condition	NOUN
ajst-13265	63	4	that	that	SCONJ
ajst-13265	63	5	the	the	DET
ajst-13265	63	6	boundary	boundary	NOUN
ajst-13265	63	7	of	of	ADP
ajst-13265	63	8	the	the	DET
ajst-13265	63	9	simulation	simulation	NOUN
ajst-13265	63	10	unit	unit	NOUN
ajst-13265	63	11	is	be	AUX
ajst-13265	63	12	fixed	fix	VERB
ajst-13265	63	13	,	,	PUNCT
ajst-13265	63	14	the	the	DET
ajst-13265	63	15	atomic	atomic	ADJ
ajst-13265	63	16	coordinates	coordinate	NOUN
ajst-13265	63	17	can	can	AUX
ajst-13265	63	18	not	not	PART
ajst-13265	63	19	exceed	exceed	VERB
ajst-13265	63	20	the	the	DET
ajst-13265	63	21	specified	specified	ADJ
ajst-13265	63	22	boundary	boundary	ADJ
ajst-13265	63	23	range	range	NOUN
ajst-13265	63	24	.	.	PUNCT
ajst-13265	64	1	the	the	DET
ajst-13265	64	2	free	free	ADJ
ajst-13265	64	3	boundary	boundary	ADJ
ajst-13265	64	4	condition	condition	NOUN
ajst-13265	64	5	means	mean	VERB
ajst-13265	64	6	that	that	SCONJ
ajst-13265	64	7	the	the	DET
ajst-13265	64	8	boundary	boundary	NOUN
ajst-13265	64	9	of	of	ADP
ajst-13265	64	10	the	the	DET
ajst-13265	64	11	simulation	simulation	NOUN
ajst-13265	64	12	cell	cell	NOUN
ajst-13265	64	13	is	be	AUX
ajst-13265	64	14	unrestricted	unrestricted	ADJ
ajst-13265	64	15	and	and	CCONJ
ajst-13265	64	16	the	the	DET
ajst-13265	64	17	atoms	atom	NOUN
ajst-13265	64	18	are	be	AUX
ajst-13265	64	19	allowed	allow	VERB
ajst-13265	64	20	to	to	PART
ajst-13265	64	21	move	move	VERB
ajst-13265	64	22	freely	freely	ADV
ajst-13265	64	23	.	.	PUNCT
ajst-13265	65	1	(	(	PUNCT
ajst-13265	65	2	4	4	X
ajst-13265	65	3	)	)	PUNCT
ajst-13265	65	4	system	system	NOUN
ajst-13265	65	5	of	of	ADP
ajst-13265	65	6	systems	system	NOUN
ajst-13265	65	7	:	:	PUNCT
ajst-13265	65	8	under	under	ADP
ajst-13265	65	9	certain	certain	ADJ
ajst-13265	65	10	macroscopic	macroscopic	ADJ
ajst-13265	65	11	conditions	condition	NOUN
ajst-13265	65	12	,	,	PUNCT
ajst-13265	65	13	a	a	DET
ajst-13265	65	14	large	large	ADJ
ajst-13265	65	15	number	number	NOUN
ajst-13265	65	16	of	of	ADP
ajst-13265	65	17	properties	property	NOUN
ajst-13265	65	18	and	and	CCONJ
ajst-13265	65	19	structures	structure	NOUN
ajst-13265	65	20	are	be	AUX
ajst-13265	65	21	identical	identical	ADJ
ajst-13265	65	22	,	,	PUNCT
ajst-13265	65	23	in	in	ADP
ajst-13265	65	24	various	various	ADJ
ajst-13265	65	25	states	state	NOUN
ajst-13265	65	26	of	of	ADP
ajst-13265	65	27	motion	motion	NOUN
ajst-13265	65	28	,	,	PUNCT
ajst-13265	65	29	the	the	DET
ajst-13265	65	30	collection	collection	NOUN
ajst-13265	65	31	of	of	ADP
ajst-13265	65	32	independent	independent	ADJ
ajst-13265	65	33	systems	system	NOUN
ajst-13265	65	34	,	,	PUNCT
ajst-13265	65	35	all	all	PRON
ajst-13265	65	36	known	know	VERB
ajst-13265	65	37	as	as	ADP
ajst-13265	65	38	statistical	statistical	ADJ
ajst-13265	65	39	system	system	NOUN
ajst-13265	65	40	of	of	ADP
ajst-13265	65	41	systems	system	NOUN
ajst-13265	65	42	.	.	PUNCT
ajst-13265	66	1	the	the	DET
ajst-13265	66	2	system	system	NOUN
ajst-13265	66	3	is	be	AUX
ajst-13265	66	4	a	a	DET
ajst-13265	66	5	basic	basic	ADJ
ajst-13265	66	6	concept	concept	NOUN
ajst-13265	66	7	introduced	introduce	VERB
ajst-13265	66	8	when	when	SCONJ
ajst-13265	66	9	describing	describe	VERB
ajst-13265	66	10	the	the	DET
ajst-13265	66	11	statistical	statistical	ADJ
ajst-13265	66	12	regularity	regularity	NOUN
ajst-13265	66	13	of	of	ADP
ajst-13265	66	14	the	the	DET
ajst-13265	66	15	thermodynamic	thermodynamic	ADJ
ajst-13265	66	16	system	system	NOUN
ajst-13265	66	17	by	by	ADP
ajst-13265	66	18	statistical	statistical	ADJ
ajst-13265	66	19	method	method	NOUN
ajst-13265	66	20	,	,	PUNCT
ajst-13265	66	21	and	and	CCONJ
ajst-13265	66	22	the	the	DET
ajst-13265	66	23	system	system	NOUN
ajst-13265	66	24	is	be	AUX
ajst-13265	66	25	a	a	DET
ajst-13265	66	26	kind	kind	NOUN
ajst-13265	66	27	of	of	ADP
ajst-13265	66	28	expression	expression	NOUN
ajst-13265	66	29	of	of	ADP
ajst-13265	66	30	statistical	statistical	ADJ
ajst-13265	66	31	theory	theory	NOUN
ajst-13265	66	32	.	.	PUNCT
ajst-13265	67	1	the	the	DET
ajst-13265	67	2	choice	choice	NOUN
ajst-13265	67	3	of	of	ADP
ajst-13265	67	4	the	the	DET
ajst-13265	67	5	system	system	NOUN
ajst-13265	67	6	is	be	AUX
ajst-13265	67	7	based	base	VERB
ajst-13265	67	8	on	on	ADP
ajst-13265	67	9	the	the	DET
ajst-13265	67	10	needs	need	NOUN
ajst-13265	67	11	of	of	ADP
ajst-13265	67	12	the	the	DET
ajst-13265	67	13	simulation	simulation	NOUN
ajst-13265	67	14	to	to	ADP
ajst-13265	67	15	a	a	DET
ajst-13265	67	16	reasonable	reasonable	ADJ
ajst-13265	67	17	choice	choice	NOUN
ajst-13265	67	18	.	.	PUNCT
ajst-13265	68	1	some	some	DET
ajst-13265	68	2	common	common	ADJ
ajst-13265	68	3	types	type	NOUN
ajst-13265	68	4	of	of	ADP
ajst-13265	68	5	system	system	NOUN
ajst-13265	68	6	are	be	AUX
ajst-13265	68	7	:	:	PUNCT
ajst-13265	68	8	nvt	nvt	PROPN
ajst-13265	68	9	(	(	PUNCT
ajst-13265	68	10	regular	regular	ADJ
ajst-13265	68	11	system	system	NOUN
ajst-13265	68	12	,	,	PUNCT
ajst-13265	68	13	which	which	PRON
ajst-13265	68	14	fixes	fix	VERB
ajst-13265	68	15	the	the	DET
ajst-13265	68	16	number	number	NOUN
ajst-13265	68	17	of	of	ADP
ajst-13265	68	18	particles	particle	NOUN
ajst-13265	68	19	,	,	PUNCT
ajst-13265	68	20	volume	volume	NOUN
ajst-13265	68	21	and	and	CCONJ
ajst-13265	68	22	temperature	temperature	NOUN
ajst-13265	68	23	)	)	PUNCT
ajst-13265	68	24	,	,	PUNCT
ajst-13265	68	25	npt	npt	PROPN
ajst-13265	68	26	(	(	PUNCT
ajst-13265	68	27	isothermal	isothermal	ADJ
ajst-13265	68	28	and	and	CCONJ
ajst-13265	68	29	isobaric	isobaric	ADJ
ajst-13265	68	30	system	system	NOUN
ajst-13265	68	31	,	,	PUNCT
ajst-13265	68	32	which	which	PRON
ajst-13265	68	33	fixes	fix	VERB
ajst-13265	68	34	the	the	DET
ajst-13265	68	35	number	number	NOUN
ajst-13265	68	36	of	of	ADP
ajst-13265	68	37	particles	particle	NOUN
ajst-13265	68	38	,	,	PUNCT
ajst-13265	68	39	temperature	temperature	NOUN
ajst-13265	68	40	and	and	CCONJ
ajst-13265	68	41	pressure	pressure	NOUN
ajst-13265	68	42	)	)	PUNCT
ajst-13265	68	43	,	,	PUNCT
ajst-13265	68	44	and	and	CCONJ
ajst-13265	68	45	nve	nve	NOUN
ajst-13265	68	46	(	(	PUNCT
ajst-13265	68	47	microregular	microregular	NOUN
ajst-13265	68	48	system	system	NOUN
ajst-13265	68	49	,	,	PUNCT
ajst-13265	68	50	which	which	PRON
ajst-13265	68	51	fixes	fix	VERB
ajst-13265	68	52	the	the	DET
ajst-13265	68	53	number	number	NOUN
ajst-13265	68	54	of	of	ADP
ajst-13265	68	55	particles	particle	NOUN
ajst-13265	68	56	,	,	PUNCT
ajst-13265	68	57	volume	volume	NOUN
ajst-13265	68	58	and	and	CCONJ
ajst-13265	68	59	total	total	ADJ
ajst-13265	68	60	energy	energy	NOUN
ajst-13265	68	61	)	)	PUNCT
ajst-13265	69	1	[	[	X
ajst-13265	69	2	12	12	NUM
ajst-13265	69	3	]	]	PUNCT
ajst-13265	69	4	.	.	PUNCT
ajst-13265	70	1	(	(	PUNCT
ajst-13265	70	2	5	5	NUM
ajst-13265	70	3	)	)	PUNCT
ajst-13265	70	4	time	time	NOUN
ajst-13265	70	5	step	step	NOUN
ajst-13265	70	6	:	:	PUNCT
ajst-13265	70	7	in	in	ADP
ajst-13265	70	8	md	md	PROPN
ajst-13265	70	9	simulation	simulation	PROPN
ajst-13265	70	10	,	,	PUNCT
ajst-13265	70	11	the	the	DET
ajst-13265	70	12	interval	interval	NOUN
ajst-13265	70	13	between	between	ADP
ajst-13265	70	14	numerical	numerical	ADJ
ajst-13265	70	15	integration	integration	NOUN
ajst-13265	70	16	of	of	ADP
ajst-13265	70	17	particle	particle	NOUN
ajst-13265	70	18	position	position	NOUN
ajst-13265	70	19	and	and	CCONJ
ajst-13265	70	20	velocity	velocity	NOUN
ajst-13265	70	21	is	be	AUX
ajst-13265	70	22	the	the	DET
ajst-13265	70	23	time	time	NOUN
ajst-13265	70	24	step	step	NOUN
ajst-13265	70	25	.	.	PUNCT
ajst-13265	71	1	the	the	DET
ajst-13265	71	2	use	use	NOUN
ajst-13265	71	3	of	of	ADP
ajst-13265	71	4	shorter	short	ADJ
ajst-13265	71	5	time	time	NOUN
ajst-13265	71	6	steps	step	NOUN
ajst-13265	71	7	can	can	AUX
ajst-13265	71	8	significantly	significantly	ADV
ajst-13265	71	9	improve	improve	VERB
ajst-13265	71	10	the	the	DET
ajst-13265	71	11	accuracy	accuracy	NOUN
ajst-13265	71	12	of	of	ADP
ajst-13265	71	13	the	the	DET
ajst-13265	71	14	computation	computation	NOUN
ajst-13265	71	15	,	,	PUNCT
ajst-13265	71	16	but	but	CCONJ
ajst-13265	71	17	at	at	ADP
ajst-13265	71	18	the	the	DET
ajst-13265	71	19	same	same	ADJ
ajst-13265	71	20	time	time	NOUN
ajst-13265	71	21	it	it	PRON
ajst-13265	71	22	may	may	AUX
ajst-13265	71	23	lead	lead	VERB
ajst-13265	71	24	to	to	ADP
ajst-13265	71	25	a	a	DET
ajst-13265	71	26	large	large	ADJ
ajst-13265	71	27	amount	amount	NOUN
ajst-13265	71	28	of	of	ADP
ajst-13265	71	29	computational	computational	ADJ
ajst-13265	71	30	resources	resource	NOUN
ajst-13265	71	31	being	be	AUX
ajst-13265	71	32	wasted	waste	VERB
ajst-13265	71	33	.	.	PUNCT
ajst-13265	72	1	in	in	ADP
ajst-13265	72	2	order	order	NOUN
ajst-13265	72	3	to	to	PART
ajst-13265	72	4	obtain	obtain	VERB
ajst-13265	72	5	the	the	DET
ajst-13265	72	6	best	good	ADJ
ajst-13265	72	7	simulation	simulation	NOUN
ajst-13265	72	8	results	result	NOUN
ajst-13265	72	9	,	,	PUNCT
ajst-13265	72	10	it	it	PRON
ajst-13265	72	11	is	be	AUX
ajst-13265	72	12	often	often	ADV
ajst-13265	72	13	necessary	necessary	ADJ
ajst-13265	72	14	to	to	PART
ajst-13265	72	15	perform	perform	VERB
ajst-13265	72	16	an	an	DET
ajst-13265	72	17	accurate	accurate	ADJ
ajst-13265	72	18	test	test	NOUN
ajst-13265	72	19	of	of	ADP
ajst-13265	72	20	the	the	DET
ajst-13265	72	21	time	time	NOUN
ajst-13265	72	22	step	step	NOUN
ajst-13265	72	23	to	to	PART
ajst-13265	72	24	determine	determine	VERB
ajst-13265	72	25	the	the	DET
ajst-13265	72	26	optimal	optimal	ADJ
ajst-13265	72	27	time	time	NOUN
ajst-13265	72	28	step	step	NOUN
ajst-13265	72	29	value	value	NOUN
ajst-13265	72	30	.	.	PUNCT
ajst-13265	73	1	(	(	PUNCT
ajst-13265	73	2	6	6	X
ajst-13265	73	3	)	)	PUNCT
ajst-13265	73	4	heat	heat	NOUN
ajst-13265	73	5	bath	bath	NOUN
ajst-13265	73	6	:	:	PUNCT
ajst-13265	73	7	its	its	PRON
ajst-13265	73	8	function	function	NOUN
ajst-13265	73	9	is	be	AUX
ajst-13265	73	10	to	to	PART
ajst-13265	73	11	regulate	regulate	VERB
ajst-13265	73	12	the	the	DET
ajst-13265	73	13	temperature	temperature	NOUN
ajst-13265	73	14	of	of	ADP
ajst-13265	73	15	the	the	DET
ajst-13265	73	16	system	system	NOUN
ajst-13265	73	17	,	,	PUNCT
ajst-13265	73	18	and	and	CCONJ
ajst-13265	73	19	it	it	PRON
ajst-13265	73	20	can	can	AUX
ajst-13265	73	21	help	help	VERB
ajst-13265	73	22	to	to	PART
ajst-13265	73	23	control	control	VERB
ajst-13265	73	24	the	the	DET
ajst-13265	73	25	operation	operation	NOUN
ajst-13265	73	26	of	of	ADP
ajst-13265	73	27	the	the	DET
ajst-13265	73	28	system	system	NOUN
ajst-13265	73	29	so	so	SCONJ
ajst-13265	73	30	as	as	SCONJ
ajst-13265	73	31	to	to	PART
ajst-13265	73	32	achieve	achieve	VERB
ajst-13265	73	33	the	the	DET
ajst-13265	73	34	best	good	ADJ
ajst-13265	73	35	results	result	NOUN
ajst-13265	73	36	.	.	PUNCT
ajst-13265	74	1	4	4	X
ajst-13265	74	2	.	.	X
ajst-13265	74	3	conclusion	conclusion	NOUN
ajst-13265	74	4	charge	charge	NOUN
ajst-13265	74	5	mechanism	mechanism	NOUN
ajst-13265	74	6	transport	transport	NOUN
ajst-13265	74	7	studies	study	NOUN
ajst-13265	74	8	of	of	ADP
ajst-13265	74	9	organic	organic	ADJ
ajst-13265	74	10	semiconductors	semiconductor	NOUN
ajst-13265	74	11	based	base	VERB
ajst-13265	74	12	on	on	ADP
ajst-13265	74	13	molecular	molecular	ADJ
ajst-13265	74	14	dynamics	dynamic	NOUN
ajst-13265	74	15	simulations	simulation	NOUN
ajst-13265	74	16	provide	provide	VERB
ajst-13265	74	17	insight	insight	NOUN
ajst-13265	74	18	into	into	ADP
ajst-13265	74	19	the	the	DET
ajst-13265	74	20	charge	charge	NOUN
ajst-13265	74	21	transport	transport	NOUN
ajst-13265	74	22	behaviour	behaviour	NOUN
ajst-13265	74	23	in	in	ADP
ajst-13265	74	24	organic	organic	ADJ
ajst-13265	74	25	semiconductor	semiconductor	NOUN
ajst-13265	74	26	materials	material	NOUN
ajst-13265	74	27	.	.	PUNCT
ajst-13265	75	1	through	through	ADP
ajst-13265	75	2	simulation	simulation	NOUN
ajst-13265	75	3	analysis	analysis	NOUN
ajst-13265	75	4	,	,	PUNCT
ajst-13265	75	5	the	the	DET
ajst-13265	75	6	microscopic	microscopic	ADJ
ajst-13265	75	7	mechanisms	mechanism	NOUN
ajst-13265	75	8	of	of	ADP
ajst-13265	75	9	charge	charge	NOUN
ajst-13265	75	10	transport	transport	NOUN
ajst-13265	75	11	in	in	ADP
ajst-13265	75	12	organic	organic	ADJ
ajst-13265	75	13	semiconductor	semiconductor	NOUN
ajst-13265	75	14	materials	material	NOUN
ajst-13265	75	15	can	can	AUX
ajst-13265	75	16	be	be	AUX
ajst-13265	75	17	revealed	reveal	VERB
ajst-13265	75	18	,	,	PUNCT
ajst-13265	75	19	including	include	VERB
ajst-13265	75	20	the	the	DET
ajst-13265	75	21	influence	influence	NOUN
ajst-13265	75	22	of	of	ADP
ajst-13265	75	23	key	key	ADJ
ajst-13265	75	24	parameters	parameter	NOUN
ajst-13265	75	25	such	such	ADJ
ajst-13265	75	26	as	as	ADP
ajst-13265	75	27	charge	charge	NOUN
ajst-13265	75	28	migration	migration	NOUN
ajst-13265	75	29	paths	path	NOUN
ajst-13265	75	30	,	,	PUNCT
ajst-13265	75	31	carrier	carrier	NOUN
ajst-13265	75	32	mobility	mobility	NOUN
ajst-13265	75	33	,	,	PUNCT
ajst-13265	75	34	and	and	CCONJ
ajst-13265	75	35	interfacial	interfacial	ADJ
ajst-13265	75	36	effects	effect	NOUN
ajst-13265	75	37	.	.	PUNCT
ajst-13265	76	1	this	this	DET
ajst-13265	76	2	information	information	NOUN
ajst-13265	76	3	is	be	AUX
ajst-13265	76	4	important	important	ADJ
ajst-13265	76	5	for	for	ADP
ajst-13265	76	6	the	the	DET
ajst-13265	76	7	design	design	NOUN
ajst-13265	76	8	and	and	CCONJ
ajst-13265	76	9	optimisation	optimisation	NOUN
ajst-13265	76	10	of	of	ADP
ajst-13265	76	11	organic	organic	ADJ
ajst-13265	76	12	semiconductor	semiconductor	NOUN
ajst-13265	76	13	devices	device	NOUN
ajst-13265	76	14	.	.	PUNCT
ajst-13265	77	1	however	however	ADV
ajst-13265	77	2	,	,	PUNCT
ajst-13265	77	3	there	there	PRON
ajst-13265	77	4	are	be	VERB
ajst-13265	77	5	some	some	DET
ajst-13265	77	6	limitations	limitation	NOUN
ajst-13265	77	7	of	of	ADP
ajst-13265	77	8	molecular	molecular	ADJ
ajst-13265	77	9	dynamics	dynamic	NOUN
ajst-13265	77	10	simulations	simulation	NOUN
ajst-13265	77	11	,	,	PUNCT
ajst-13265	77	12	such	such	ADJ
ajst-13265	77	13	as	as	ADP
ajst-13265	77	14	high	high	ADJ
ajst-13265	77	15	computational	computational	ADJ
ajst-13265	77	16	cost	cost	NOUN
ajst-13265	77	17	and	and	CCONJ
ajst-13265	77	18	limited	limited	ADJ
ajst-13265	77	19	time	time	NOUN
ajst-13265	77	20	scale	scale	NOUN
ajst-13265	77	21	.	.	PUNCT
ajst-13265	78	1	future	future	ADJ
ajst-13265	78	2	studies	study	NOUN
ajst-13265	78	3	can	can	AUX
ajst-13265	78	4	combine	combine	VERB
ajst-13265	78	5	other	other	ADJ
ajst-13265	78	6	computational	computational	ADJ
ajst-13265	78	7	methods	method	NOUN
ajst-13265	78	8	and	and	CCONJ
ajst-13265	78	9	experimental	experimental	ADJ
ajst-13265	78	10	techniques	technique	NOUN
ajst-13265	78	11	to	to	PART
ajst-13265	78	12	further	far	ADV
ajst-13265	78	13	improve	improve	VERB
ajst-13265	78	14	the	the	DET
ajst-13265	78	15	understanding	understanding	NOUN
ajst-13265	78	16	and	and	CCONJ
ajst-13265	78	17	prediction	prediction	NOUN
ajst-13265	78	18	of	of	ADP
ajst-13265	78	19	charge	charge	NOUN
ajst-13265	78	20	transport	transport	NOUN
ajst-13265	78	21	mechanisms	mechanism	NOUN
ajst-13265	78	22	in	in	ADP
ajst-13265	78	23	organic	organic	ADJ
ajst-13265	78	24	semiconductors	semiconductor	NOUN
ajst-13265	78	25	.	.	PUNCT
ajst-13265	79	1	in	in	ADP
ajst-13265	79	2	summary	summary	NOUN
ajst-13265	79	3	,	,	PUNCT
ajst-13265	79	4	organic	organic	ADJ
ajst-13265	79	5	semiconductor	semiconductor	NOUN
ajst-13265	79	6	charge	charge	NOUN
ajst-13265	79	7	mechanism	mechanism	NOUN
ajst-13265	79	8	transport	transport	NOUN
ajst-13265	79	9	studies	study	NOUN
ajst-13265	79	10	based	base	VERB
ajst-13265	79	11	on	on	ADP
ajst-13265	79	12	molecular	molecular	ADJ
ajst-13265	79	13	dynamics	dynamic	NOUN
ajst-13265	79	14	simulations	simulation	NOUN
ajst-13265	79	15	provide	provide	VERB
ajst-13265	79	16	a	a	DET
ajst-13265	79	17	powerful	powerful	ADJ
ajst-13265	79	18	tool	tool	NOUN
ajst-13265	79	19	for	for	ADP
ajst-13265	79	20	in	in	ADP
ajst-13265	79	21	-	-	PUNCT
ajst-13265	79	22	depth	depth	NOUN
ajst-13265	79	23	understanding	understanding	NOUN
ajst-13265	79	24	of	of	ADP
ajst-13265	79	25	the	the	DET
ajst-13265	79	26	charge	charge	NOUN
ajst-13265	79	27	transport	transport	NOUN
ajst-13265	79	28	behaviour	behaviour	NOUN
ajst-13265	79	29	of	of	ADP
ajst-13265	79	30	organic	organic	ADJ
ajst-13265	79	31	semiconductor	semiconductor	NOUN
ajst-13265	79	32	materials	material	NOUN
ajst-13265	79	33	,	,	PUNCT
ajst-13265	79	34	and	and	CCONJ
ajst-13265	79	35	provide	provide	VERB
ajst-13265	79	36	a	a	DET
ajst-13265	79	37	theoretical	theoretical	ADJ
ajst-13265	79	38	basis	basis	NOUN
ajst-13265	79	39	and	and	CCONJ
ajst-13265	79	40	guidance	guidance	NOUN
ajst-13265	79	41	for	for	ADP
ajst-13265	79	42	the	the	DET
ajst-13265	79	43	design	design	NOUN
ajst-13265	79	44	and	and	CCONJ
ajst-13265	79	45	optimization	optimization	NOUN
ajst-13265	79	46	of	of	ADP
ajst-13265	79	47	organic	organic	ADJ
ajst-13265	79	48	semiconductor	semiconductor	NOUN
ajst-13265	79	49	devices	device	NOUN
ajst-13265	79	50	.	.	PUNCT
ajst-13265	80	1	references	reference	NOUN
ajst-13265	80	2	[	[	X
ajst-13265	80	3	1	1	NUM
ajst-13265	80	4	]	]	X
ajst-13265	80	5	zhou	zhou	PROPN
ajst-13265	80	6	,	,	PUNCT
ajst-13265	80	7	x.	x.	PROPN
ajst-13265	80	8	,	,	PUNCT
ajst-13265	80	9	wang	wang	PROPN
ajst-13265	80	10	,	,	PUNCT
ajst-13265	80	11	m.	m.	NOUN
ajst-13265	80	12	,	,	PUNCT
ajst-13265	80	13	yang	yang	PROPN
ajst-13265	80	14	,	,	PUNCT
ajst-13265	80	15	s.	s.	PROPN
ajst-13265	80	16	(	(	PUNCT
ajst-13265	80	17	2000	2000	NUM
ajst-13265	80	18	)	)	PUNCT
ajst-13265	80	19	charge	charge	NOUN
ajst-13265	80	20	transfer	transfer	NOUN
ajst-13265	80	21	in	in	ADP
ajst-13265	80	22	organic	organic	ADJ
ajst-13265	80	23	semiconductor	semiconductor	NOUN
ajst-13265	80	24	materials	material	NOUN
ajst-13265	80	25	.	.	PUNCT
ajst-13265	81	1	journal	journal	NOUN
ajst-13265	81	2	of	of	ADP
ajst-13265	81	3	chemistry	chemistry	NOUN
ajst-13265	81	4	in	in	ADP
ajst-13265	81	5	higher	high	ADJ
ajst-13265	81	6	education	education	NOUN
ajst-13265	81	7	,	,	PUNCT
ajst-13265	81	8	8:1312	8:1312	NUM
ajst-13265	81	9	-	-	SYM
ajst-13265	81	10	1317	1317	NUM
ajst-13265	81	11	.	.	PUNCT
ajst-13265	82	1	[	[	X
ajst-13265	82	2	2	2	NUM
ajst-13265	82	3	]	]	X
ajst-13265	82	4	marcus	marcus	PROPN
ajst-13265	82	5	,	,	PUNCT
ajst-13265	82	6	r.a	r.a	PROPN
ajst-13265	82	7	.	.	PROPN
ajst-13265	82	8	(	(	PUNCT
ajst-13265	82	9	1964	1964	NUM
ajst-13265	82	10	)	)	PUNCT
ajst-13265	82	11	chemical	chemical	NOUN
ajst-13265	82	12	and	and	CCONJ
ajst-13265	82	13	electrochemical	electrochemical	ADJ
ajst-13265	82	14	electrontransfer	electrontransfer	NOUN
ajst-13265	82	15	theory	theory	NOUN
ajst-13265	82	16	.	.	PUNCT
ajst-13265	83	1	annual	annual	ADJ
ajst-13265	83	2	review	review	NOUN
ajst-13265	83	3	of	of	ADP
ajst-13265	83	4	physical	physical	ADJ
ajst-13265	83	5	chemistry	chemistry	NOUN
ajst-13265	83	6	,	,	PUNCT
ajst-13265	83	7	15:155196	15:155196	NUM
ajst-13265	83	8	.	.	PUNCT
ajst-13265	84	1	[	[	X
ajst-13265	84	2	3	3	NUM
ajst-13265	84	3	]	]	X
ajst-13265	84	4	marcus	marcus	PROPN
ajst-13265	84	5	,	,	PUNCT
ajst-13265	84	6	r.a	r.a	PROPN
ajst-13265	84	7	.	.	PROPN
ajst-13265	84	8	(	(	PUNCT
ajst-13265	84	9	1965	1965	NUM
ajst-13265	84	10	)	)	PUNCT
ajst-13265	84	11	on	on	ADP
ajst-13265	84	12	the	the	DET
ajst-13265	84	13	theory	theory	NOUN
ajst-13265	84	14	of	of	ADP
ajst-13265	84	15	electron	electron	NOUN
ajst-13265	84	16	-	-	PUNCT
ajst-13265	84	17	transfer	transfer	NOUN
ajst-13265	84	18	reactions	reaction	NOUN
ajst-13265	84	19	:	:	PUNCT
ajst-13265	84	20	unified	unified	ADJ
ajst-13265	84	21	treatment	treatment	NOUN
ajst-13265	84	22	for	for	ADP
ajst-13265	84	23	homogeneous	homogeneous	ADJ
ajst-13265	84	24	and	and	CCONJ
ajst-13265	84	25	electrode	electrode	NOUN
ajst-13265	84	26	reactions	reaction	NOUN
ajst-13265	84	27	.	.	PUNCT
ajst-13265	85	1	the	the	DET
ajst-13265	85	2	journal	journal	PROPN
ajst-13265	85	3	of	of	ADP
ajst-13265	85	4	chemical	chemical	PROPN
ajst-13265	85	5	physics	physics	PROPN
ajst-13265	85	6	,	,	PUNCT
ajst-13265	85	7	43:679	43:679	PROPN
ajst-13265	85	8	-	-	PUNCT
ajst-13265	85	9	701	701	NUM
ajst-13265	85	10	.	.	PUNCT
ajst-13265	86	1	[	[	X
ajst-13265	86	2	4	4	NUM
ajst-13265	86	3	]	]	X
ajst-13265	86	4	chen	chen	PROPN
ajst-13265	86	5	,	,	PUNCT
ajst-13265	86	6	h.	h.	PROPN
ajst-13265	86	7	,	,	PUNCT
ajst-13265	86	8	jin	jin	PROPN
ajst-13265	86	9	,	,	PUNCT
ajst-13265	86	10	b.	b.	PROPN
ajst-13265	86	11	(	(	PUNCT
ajst-13265	86	12	2010	2010	NUM
ajst-13265	86	13	)	)	PUNCT
ajst-13265	86	14	current	current	ADJ
ajst-13265	86	15	status	status	NOUN
ajst-13265	86	16	and	and	CCONJ
ajst-13265	86	17	development	development	NOUN
ajst-13265	86	18	trend	trend	NOUN
ajst-13265	86	19	of	of	ADP
ajst-13265	86	20	organic	organic	ADJ
ajst-13265	86	21	semiconductor	semiconductor	NOUN
ajst-13265	86	22	devices	device	NOUN
ajst-13265	86	23	.	.	PUNCT
ajst-13265	87	1	micro	micro	PROPN
ajst-13265	87	2	and	and	CCONJ
ajst-13265	87	3	nano	nano	NOUN
ajst-13265	87	4	electronics	electronic	NOUN
ajst-13265	87	5	,	,	PUNCT
ajst-13265	87	6	47:470	47:470	PROPN
ajst-13265	87	7	-	-	PUNCT
ajst-13265	87	8	474	474	NUM
ajst-13265	87	9	.	.	PUNCT
ajst-13265	88	1	[	[	X
ajst-13265	88	2	5	5	NUM
ajst-13265	88	3	]	]	PUNCT
ajst-13265	88	4	kulkarni	kulkarni	PROPN
ajst-13265	88	5	,	,	PUNCT
ajst-13265	88	6	a.p	a.p	PROPN
ajst-13265	88	7	.	.	PROPN
ajst-13265	88	8	,	,	PUNCT
ajst-13265	88	9	tonzola	tonzola	PROPN
ajst-13265	88	10	,	,	PUNCT
ajst-13265	88	11	c.j	c.j	PROPN
ajst-13265	88	12	.	.	PROPN
ajst-13265	88	13	,	,	PUNCT
ajst-13265	88	14	babel	babel	PROPN
ajst-13265	88	15	,	,	PUNCT
ajst-13265	88	16	a.	a.	PROPN
ajst-13265	88	17	,	,	PUNCT
ajst-13265	88	18	et	et	PROPN
ajst-13265	88	19	al	al	PROPN
ajst-13265	88	20	.	.	PROPN
ajst-13265	89	1	(	(	PUNCT
ajst-13265	89	2	2004	2004	NUM
ajst-13265	89	3	)	)	PUNCT
ajst-13265	89	4	electron	electron	NOUN
ajst-13265	89	5	transport	transport	NOUN
ajst-13265	89	6	materials	material	NOUN
ajst-13265	89	7	for	for	ADP
ajst-13265	89	8	organic	organic	ADJ
ajst-13265	89	9	light	light	ADJ
ajst-13265	89	10	-	-	PUNCT
ajst-13265	89	11	emitting	emit	VERB
ajst-13265	89	12	diodes	diode	NOUN
ajst-13265	89	13	.	.	PUNCT
ajst-13265	90	1	chem	chem	NOUN
ajst-13265	90	2	mater	mater	NOUN
ajst-13265	90	3	.	.	PUNCT
ajst-13265	90	4	,	,	PUNCT
ajst-13265	90	5	16:4556	16:4556	NUM
ajst-13265	90	6	-	-	SYM
ajst-13265	90	7	4573	4573	NUM
ajst-13265	90	8	.	.	PUNCT
ajst-13265	91	1	[	[	X
ajst-13265	91	2	6	6	NUM
ajst-13265	91	3	]	]	SYM
ajst-13265	91	4	deng	deng	PROPN
ajst-13265	91	5	,	,	PUNCT
ajst-13265	91	6	h.	h.	PROPN
ajst-13265	91	7	,	,	PUNCT
ajst-13265	91	8	li	li	PROPN
ajst-13265	91	9	,	,	PUNCT
ajst-13265	91	10	j.	j.	PROPN
ajst-13265	91	11	(	(	PUNCT
ajst-13265	91	12	2023	2023	NUM
ajst-13265	91	13	)	)	PUNCT
ajst-13265	91	14	progress	progress	NOUN
ajst-13265	91	15	of	of	ADP
ajst-13265	91	16	hole	hole	NOUN
ajst-13265	91	17	transport	transport	NOUN
ajst-13265	91	18	materials	material	NOUN
ajst-13265	91	19	for	for	ADP
ajst-13265	91	20	organic	organic	ADJ
ajst-13265	91	21	solar	solar	ADJ
ajst-13265	91	22	cells	cell	NOUN
ajst-13265	91	23	.	.	PUNCT
ajst-13265	92	1	guangzhou	guangzhou	PROPN
ajst-13265	92	2	chemistry	chemistry	PROPN
ajst-13265	92	3	,	,	PUNCT
ajst-13265	92	4	48:1	48:1	NUM
ajst-13265	92	5	-	-	SYM
ajst-13265	92	6	9	9	NUM
ajst-13265	92	7	.	.	PUNCT
ajst-13265	93	1	[	[	X
ajst-13265	93	2	7	7	NUM
ajst-13265	93	3	]	]	SYM
ajst-13265	93	4	li	li	PROPN
ajst-13265	93	5	,	,	PUNCT
ajst-13265	93	6	j.	j.	PROPN
ajst-13265	93	7	,	,	PUNCT
ajst-13265	93	8	yang	yang	PROPN
ajst-13265	93	9	,	,	PUNCT
ajst-13265	93	10	y.	y.	PROPN
ajst-13265	93	11	,	,	PUNCT
ajst-13265	93	12	luo	luo	PROPN
ajst-13265	93	13	,	,	PUNCT
ajst-13265	93	14	x.	x.	PROPN
ajst-13265	93	15	,	,	PUNCT
ajst-13265	93	16	et	et	PROPN
ajst-13265	93	17	al	al	PROPN
ajst-13265	93	18	.	.	PROPN
ajst-13265	94	1	(	(	PUNCT
ajst-13265	94	2	2013	2013	NUM
ajst-13265	94	3	)	)	PUNCT
ajst-13265	94	4	progress	progress	NOUN
ajst-13265	94	5	of	of	ADP
ajst-13265	94	6	molecular	molecular	ADJ
ajst-13265	94	7	dynamics	dynamic	NOUN
ajst-13265	94	8	simulation	simulation	NOUN
ajst-13265	94	9	in	in	ADP
ajst-13265	94	10	the	the	DET
ajst-13265	94	11	study	study	NOUN
ajst-13265	94	12	of	of	ADP
ajst-13265	94	13	composite	composite	ADJ
ajst-13265	94	14	interfaces	interface	NOUN
ajst-13265	94	15	.	.	PUNCT
ajst-13265	95	1	rare	rare	ADJ
ajst-13265	95	2	metal	metal	NOUN
ajst-13265	95	3	materials	material	NOUN
ajst-13265	95	4	and	and	CCONJ
ajst-13265	95	5	engineering	engineering	NOUN
ajst-13265	95	6	,	,	PUNCT
ajst-13265	95	7	42	42	NUM
ajst-13265	95	8	:	:	PUNCT
ajst-13265	95	9	644	644	NUM
ajst-13265	95	10	-	-	SYM
ajst-13265	95	11	648	648	NUM
ajst-13265	95	12	.	.	PUNCT
ajst-13265	96	1	[	[	X
ajst-13265	96	2	8	8	NUM
ajst-13265	96	3	]	]	PUNCT
ajst-13265	96	4	cygan	cygan	NOUN
ajst-13265	96	5	,	,	PUNCT
ajst-13265	96	6	r.t	r.t	PROPN
ajst-13265	96	7	.	.	PROPN
ajst-13265	96	8	,	,	PUNCT
ajst-13265	96	9	liang	liang	PROPN
ajst-13265	96	10	,	,	PUNCT
ajst-13265	96	11	j.	j.	PROPN
ajst-13265	96	12	,	,	PUNCT
ajst-13265	96	13	kalinichev	kalinichev	PROPN
ajst-13265	96	14	,	,	PUNCT
ajst-13265	96	15	a.g	a.g	PROPN
ajst-13265	96	16	.	.	PROPN
ajst-13265	96	17	(	(	PUNCT
ajst-13265	96	18	2004	2004	NUM
ajst-13265	96	19	)	)	PUNCT
ajst-13265	96	20	molecular	molecular	ADJ
ajst-13265	96	21	models	model	NOUN
ajst-13265	96	22	of	of	ADP
ajst-13265	96	23	hydroxide	hydroxide	NOUN
ajst-13265	96	24	,	,	PUNCT
ajst-13265	96	25	oxyhydroxide	oxyhydroxide	ADV
ajst-13265	96	26	,	,	PUNCT
ajst-13265	96	27	and	and	CCONJ
ajst-13265	96	28	clay	clay	NOUN
ajst-13265	96	29	phases	phase	NOUN
ajst-13265	96	30	and	and	CCONJ
ajst-13265	96	31	the	the	DET
ajst-13265	96	32	development	development	NOUN
ajst-13265	96	33	of	of	ADP
ajst-13265	96	34	a	a	DET
ajst-13265	96	35	general	general	ADJ
ajst-13265	96	36	force	force	NOUN
ajst-13265	96	37	field	field	NOUN
ajst-13265	96	38	.	.	PUNCT
ajst-13265	97	1	journal	journal	NOUN
ajst-13265	97	2	of	of	ADP
ajst-13265	97	3	physical	physical	ADJ
ajst-13265	97	4	chemistry	chemistry	NOUN
ajst-13265	97	5	b	b	NOUN
ajst-13265	97	6	,	,	PUNCT
ajst-13265	97	7	108:1255	108:1255	NUM
ajst-13265	97	8	-	-	SYM
ajst-13265	97	9	1266	1266	NUM
ajst-13265	97	10	.	.	PUNCT
ajst-13265	98	1	[	[	X
ajst-13265	98	2	9	9	NUM
ajst-13265	98	3	]	]	X
ajst-13265	98	4	qu	qu	PROPN
ajst-13265	98	5	,	,	PUNCT
ajst-13265	98	6	z.	z.	PROPN
ajst-13265	98	7	(	(	PUNCT
ajst-13265	98	8	2018	2018	NUM
ajst-13265	98	9	)	)	PUNCT
ajst-13265	98	10	molecular	molecular	ADJ
ajst-13265	98	11	dynamics	dynamic	NOUN
ajst-13265	98	12	simulation	simulation	NOUN
ajst-13265	98	13	study	study	NOUN
ajst-13265	98	14	of	of	ADP
ajst-13265	98	15	oilwater	oilwater	ADJ
ajst-13265	98	16	interfacial	interfacial	ADJ
ajst-13265	98	17	properties	property	NOUN
ajst-13265	98	18	of	of	ADP
ajst-13265	98	19	surfactant	surfactant	ADJ
ajst-13265	98	20	molecules	molecule	NOUN
ajst-13265	98	21	.	.	PUNCT
ajst-13265	99	1	thesis	thesis	NOUN
ajst-13265	99	2	of	of	ADP
ajst-13265	99	3	xiangtan	xiangtan	PROPN
ajst-13265	99	4	university	university	PROPN
ajst-13265	99	5	.	.	PUNCT
ajst-13265	100	1	[	[	X
ajst-13265	100	2	10	10	NUM
ajst-13265	100	3	]	]	X
ajst-13265	100	4	honeycutt	honeycutt	PROPN
ajst-13265	100	5	,	,	PUNCT
ajst-13265	100	6	r.w	r.w	PROPN
ajst-13265	100	7	.	.	PROPN
ajst-13265	100	8	(	(	PUNCT
ajst-13265	100	9	1970	1970	NUM
ajst-13265	100	10	)	)	PUNCT
ajst-13265	100	11	thepotential	thepotential	ADJ
ajst-13265	100	12	calculation	calculation	NOUN
ajst-13265	100	13	and	and	CCONJ
ajst-13265	100	14	some	some	DET
ajst-13265	100	15	applications	application	NOUN
ajst-13265	100	16	.	.	PUNCT
ajst-13265	101	1	mcthods	mcthod	NOUN
ajst-13265	101	2	in	in	ADP
ajst-13265	101	3	computational	computational	ADJ
ajst-13265	101	4	physics	physic	NOUN
ajst-13265	101	5	,	,	PUNCT
ajst-13265	101	6	9:136	9:136	NUM
ajst-13265	101	7	-	-	SYM
ajst-13265	101	8	211	211	NUM
ajst-13265	101	9	.	.	PUNCT
ajst-13265	102	1	[	[	X
ajst-13265	102	2	11	11	NUM
ajst-13265	102	3	]	]	SYM
ajst-13265	102	4	li	li	PROPN
ajst-13265	102	5	,	,	PUNCT
ajst-13265	102	6	h.	h.	PROPN
ajst-13265	102	7	,	,	PUNCT
ajst-13265	102	8	lu	lu	PROPN
ajst-13265	102	9	,	,	PUNCT
ajst-13265	102	10	h.	h.	PROPN
ajst-13265	102	11	,	,	PUNCT
ajst-13265	102	12	chen	chen	PROPN
ajst-13265	102	13	,	,	PUNCT
ajst-13265	102	14	q.	q.	PROPN
ajst-13265	102	15	,	,	PUNCT
ajst-13265	102	16	et	et	PROPN
ajst-13265	102	17	al	al	PROPN
ajst-13265	102	18	.	.	PUNCT
ajst-13265	103	1	(	(	PUNCT
ajst-13265	103	2	2018	2018	NUM
ajst-13265	103	3	)	)	PUNCT
ajst-13265	103	4	basic	basic	ADJ
ajst-13265	103	5	principles	principle	NOUN
ajst-13265	103	6	of	of	ADP
ajst-13265	103	7	molecular	molecular	ADJ
ajst-13265	103	8	dynamics	dynamic	NOUN
ajst-13265	103	9	simulation	simulation	NOUN
ajst-13265	103	10	and	and	CCONJ
ajst-13265	103	11	its	its	PRON
ajst-13265	103	12	applications	application	NOUN
ajst-13265	103	13	.	.	PUNCT
ajst-13265	104	1	science	science	NOUN
ajst-13265	104	2	and	and	CCONJ
ajst-13265	104	3	technology	technology	NOUN
ajst-13265	104	4	perspectives	perspective	NOUN
ajst-13265	104	5	,	,	PUNCT
ajst-13265	104	6	5:25	5:25	NUM
ajst-13265	104	7	-	-	SYM
ajst-13265	104	8	26	26	NUM
ajst-13265	104	9	.	.	PUNCT
ajst-13265	105	1	[	[	X
ajst-13265	105	2	12	12	NUM
ajst-13265	105	3	]	]	X
ajst-13265	105	4	zhao	zhao	PROPN
ajst-13265	105	5	,	,	PUNCT
ajst-13265	105	6	h.	h.	PROPN
ajst-13265	105	7	,	,	PUNCT
ajst-13265	105	8	ma	ma	PROPN
ajst-13265	105	9	,	,	PUNCT
ajst-13265	105	10	y.	y.	PROPN
ajst-13265	105	11	,	,	PUNCT
ajst-13265	105	12	yang	yang	PROPN
ajst-13265	105	13	,	,	PUNCT
ajst-13265	105	14	x.	x.	NOUN
ajst-13265	105	15	(	(	PUNCT
ajst-13265	105	16	2012	2012	NUM
ajst-13265	105	17	)	)	PUNCT
ajst-13265	105	18	calculation	calculation	NOUN
ajst-13265	105	19	and	and	CCONJ
ajst-13265	105	20	application	application	NOUN
ajst-13265	105	21	of	of	ADP
ajst-13265	105	22	molecular	molecular	ADJ
ajst-13265	105	23	dynamics	dynamic	NOUN
ajst-13265	105	24	simulation	simulation	NOUN
ajst-13265	105	25	.	.	PUNCT
ajst-13265	106	1	silicon	silicon	PROPN
ajst-13265	106	2	valley	valley	PROPN
ajst-13265	106	3	,	,	PUNCT
ajst-13265	106	4	4:148	4:148	NUM
ajst-13265	106	5	-	-	SYM
ajst-13265	106	6	149	149	NUM
ajst-13265	106	7	.	.	PUNCT