id	sid	tid	token	lemma	pos
eurjchem-2297	1	1	electronic	electronic	ADJ
eurjchem-2297	1	2	band	band	NOUN
eurjchem-2297	1	3	structure	structure	NOUN
eurjchem-2297	1	4	of	of	ADP
eurjchem-2297	1	5	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	1	6	and	and	CCONJ
eurjchem-2297	1	7	its	its	PRON
eurjchem-2297	1	8	methyl	methyl	NOUN
eurjchem-2297	1	9	orange	orange	PROPN
eurjchem-2297	1	10	removal	removal	PROPN
eurjchem-2297	1	11	mechanism	mechanism	NOUN
eurjchem-2297	1	12	european	european	PROPN
eurjchem-2297	1	13	journal	journal	PROPN
eurjchem-2297	1	14	of	of	ADP
eurjchem-2297	1	15	chemistry	chemistry	NOUN
eurjchem-2297	1	16	13	13	NUM
eurjchem-2297	1	17	(	(	PUNCT
eurjchem-2297	1	18	3	3	NUM
eurjchem-2297	1	19	)	)	PUNCT
eurjchem-2297	1	20	(	(	PUNCT
eurjchem-2297	1	21	2022	2022	NUM
eurjchem-2297	1	22	)	)	PUNCT
eurjchem-2297	1	23	337	337	NUM
eurjchem-2297	1	24	-	-	SYM
eurjchem-2297	1	25	350	350	NUM
eurjchem-2297	1	26	european	european	ADJ
eurjchem-2297	1	27	journal	journal	NOUN
eurjchem-2297	1	28	of	of	ADP
eurjchem-2297	1	29	chemistry	chemistry	NOUN
eurjchem-2297	1	30	issn	issn	VERB
eurjchem-2297	1	31	2153	2153	NUM
eurjchem-2297	1	32	-	-	SYM
eurjchem-2297	1	33	2249	2249	NUM
eurjchem-2297	1	34	(	(	PUNCT
eurjchem-2297	1	35	print	print	NOUN
eurjchem-2297	1	36	)	)	PUNCT
eurjchem-2297	1	37	/	/	PUNCT
eurjchem-2297	1	38	issn	issn	PROPN
eurjchem-2297	1	39	2153	2153	NUM
eurjchem-2297	1	40	-	-	SYM
eurjchem-2297	1	41	2257	2257	NUM
eurjchem-2297	1	42	(	(	PUNCT
eurjchem-2297	1	43	online	online	ADJ
eurjchem-2297	1	44	)	)	PUNCT
eurjchem-2297	1	45	–	–	PUNCT
eurjchem-2297	2	1	copyright	copyright	NOUN
eurjchem-2297	2	2	©	©	PROPN
eurjchem-2297	2	3	2022	2022	NUM
eurjchem-2297	2	4	the	the	DET
eurjchem-2297	2	5	authors	author	NOUN
eurjchem-2297	2	6	–	–	PUNCT
eurjchem-2297	2	7	atlanta	atlanta	PROPN
eurjchem-2297	2	8	publishing	publishing	PROPN
eurjchem-2297	2	9	house	house	PROPN
eurjchem-2297	2	10	llc	llc	PROPN
eurjchem-2297	2	11	–	–	PUNCT
eurjchem-2297	2	12	printed	print	VERB
eurjchem-2297	2	13	in	in	ADP
eurjchem-2297	2	14	the	the	DET
eurjchem-2297	2	15	usa	usa	PROPN
eurjchem-2297	2	16	.	.	PUNCT
eurjchem-2297	3	1	this	this	DET
eurjchem-2297	3	2	work	work	NOUN
eurjchem-2297	3	3	is	be	AUX
eurjchem-2297	3	4	published	publish	VERB
eurjchem-2297	3	5	and	and	CCONJ
eurjchem-2297	3	6	licensed	license	VERB
eurjchem-2297	3	7	by	by	ADP
eurjchem-2297	3	8	atlanta	atlanta	PROPN
eurjchem-2297	3	9	publishing	publishing	PROPN
eurjchem-2297	3	10	house	house	PROPN
eurjchem-2297	3	11	llc	llc	PROPN
eurjchem-2297	3	12	–	–	PUNCT
eurjchem-2297	3	13	cc	cc	PROPN
eurjchem-2297	3	14	by	by	ADP
eurjchem-2297	3	15	nc	nc	PROPN
eurjchem-2297	3	16	–	–	PUNCT
eurjchem-2297	3	17	some	some	DET
eurjchem-2297	3	18	rights	right	NOUN
eurjchem-2297	3	19	reserved	reserve	VERB
eurjchem-2297	3	20	.	.	PUNCT
eurjchem-2297	4	1	https://dx.doi.org/10.5155/eurjchem.13.3.337-350.2297	https://dx.doi.org/10.5155/eurjchem.13.3.337-350.2297	PROPN
eurjchem-2297	4	2	european	european	PROPN
eurjchem-2297	4	3	journal	journal	PROPN
eurjchem-2297	4	4	of	of	ADP
eurjchem-2297	4	5	chemistry	chemistry	NOUN
eurjchem-2297	4	6	view	view	NOUN
eurjchem-2297	4	7	journal	journal	PROPN
eurjchem-2297	4	8	online	online	PROPN
eurjchem-2297	4	9	view	view	NOUN
eurjchem-2297	4	10	article	article	NOUN
eurjchem-2297	4	11	online	online	ADJ
eurjchem-2297	4	12	electronic	electronic	ADJ
eurjchem-2297	4	13	band	band	NOUN
eurjchem-2297	4	14	structure	structure	NOUN
eurjchem-2297	4	15	of	of	ADP
eurjchem-2297	4	16	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	4	17	and	and	CCONJ
eurjchem-2297	4	18	its	its	PRON
eurjchem-2297	4	19	methyl	methyl	NOUN
eurjchem-2297	4	20	orange	orange	PROPN
eurjchem-2297	4	21	removal	removal	PROPN
eurjchem-2297	4	22	mechanism	mechanism	NOUN
eurjchem-2297	4	23	eshraq	eshraq	PROPN
eurjchem-2297	4	24	ahmed	ahme	VERB
eurjchem-2297	4	25	abdullah	abdullah	PROPN
eurjchem-2297	4	26	*	*	PUNCT
eurjchem-2297	4	27	department	department	PROPN
eurjchem-2297	4	28	of	of	ADP
eurjchem-2297	4	29	chemistry	chemistry	NOUN
eurjchem-2297	4	30	,	,	PUNCT
eurjchem-2297	4	31	faculty	faculty	NOUN
eurjchem-2297	4	32	of	of	ADP
eurjchem-2297	4	33	education	education	NOUN
eurjchem-2297	4	34	,	,	PUNCT
eurjchem-2297	4	35	taiz	taiz	PROPN
eurjchem-2297	4	36	university	university	NOUN
eurjchem-2297	4	37	,	,	PUNCT
eurjchem-2297	4	38	taiz	taiz	ADJ
eurjchem-2297	4	39	,	,	PUNCT
eurjchem-2297	4	40	009674	009674	NUM
eurjchem-2297	4	41	,	,	PUNCT
eurjchem-2297	4	42	yemen	yemen	PROPN
eurjchem-2297	4	43	*	*	PUNCT
eurjchem-2297	4	44	corresponding	correspond	VERB
eurjchem-2297	4	45	author	author	NOUN
eurjchem-2297	4	46	at	at	ADP
eurjchem-2297	4	47	:	:	PUNCT
eurjchem-2297	4	48	department	department	NOUN
eurjchem-2297	4	49	of	of	ADP
eurjchem-2297	4	50	chemistry	chemistry	NOUN
eurjchem-2297	4	51	,	,	PUNCT
eurjchem-2297	4	52	faculty	faculty	NOUN
eurjchem-2297	4	53	of	of	ADP
eurjchem-2297	4	54	education	education	NOUN
eurjchem-2297	4	55	,	,	PUNCT
eurjchem-2297	4	56	taiz	taiz	PROPN
eurjchem-2297	4	57	university	university	NOUN
eurjchem-2297	4	58	,	,	PUNCT
eurjchem-2297	4	59	taiz	taiz	ADJ
eurjchem-2297	4	60	,	,	PUNCT
eurjchem-2297	4	61	009674	009674	NUM
eurjchem-2297	4	62	,	,	PUNCT
eurjchem-2297	4	63	yemen	yemen	PROPN
eurjchem-2297	4	64	.	.	PUNCT
eurjchem-2297	5	1	e	e	X
eurjchem-2297	5	2	-	-	NOUN
eurjchem-2297	5	3	mail	mail	NOUN
eurjchem-2297	5	4	:	:	PUNCT
eurjchem-2297	6	1	ali123456yemen@gmail.com	ali123456yemen@gmail.com	PROPN
eurjchem-2297	6	2	(	(	PUNCT
eurjchem-2297	6	3	e.a	e.a	PROPN
eurjchem-2297	6	4	.	.	PROPN
eurjchem-2297	6	5	abdullah	abdullah	PROPN
eurjchem-2297	6	6	)	)	PUNCT
eurjchem-2297	6	7	.	.	PUNCT
eurjchem-2297	7	1	10.5155	10.5155	NUM
eurjchem-2297	7	2	/	/	SYM
eurjchem-2297	7	3	eurjchem.13.3.337	eurjchem.13.3.337	NOUN
eurjchem-2297	7	4	-	-	SYM
eurjchem-2297	7	5	350.2297	350.2297	NUM
eurjchem-2297	7	6	received	receive	VERB
eurjchem-2297	7	7	:	:	PUNCT
eurjchem-2297	7	8	21	21	NUM
eurjchem-2297	7	9	june	june	PROPN
eurjchem-2297	7	10	2022	2022	NUM
eurjchem-2297	7	11	received	receive	VERB
eurjchem-2297	7	12	in	in	ADP
eurjchem-2297	7	13	revised	revise	VERB
eurjchem-2297	7	14	form	form	NOUN
eurjchem-2297	7	15	:	:	PUNCT
eurjchem-2297	7	16	15	15	NUM
eurjchem-2297	7	17	july	july	PROPN
eurjchem-2297	7	18	2022	2022	NUM
eurjchem-2297	7	19	accepted	accept	VERB
eurjchem-2297	7	20	:	:	PUNCT
eurjchem-2297	7	21	23	23	NUM
eurjchem-2297	7	22	july	july	NOUN
eurjchem-2297	7	23	2022	2022	NUM
eurjchem-2297	7	24	published	publish	VERB
eurjchem-2297	7	25	online	online	ADV
eurjchem-2297	7	26	:	:	PUNCT
eurjchem-2297	7	27	30	30	NUM
eurjchem-2297	7	28	september	september	PROPN
eurjchem-2297	7	29	2022	2022	NUM
eurjchem-2297	7	30	printed	print	VERB
eurjchem-2297	7	31	:	:	PUNCT
eurjchem-2297	7	32	30	30	NUM
eurjchem-2297	7	33	september	september	PROPN
eurjchem-2297	7	34	2022	2022	NUM
eurjchem-2297	7	35	a	a	DET
eurjchem-2297	7	36	detailed	detailed	ADJ
eurjchem-2297	7	37	study	study	NOUN
eurjchem-2297	7	38	of	of	ADP
eurjchem-2297	7	39	the	the	DET
eurjchem-2297	7	40	electronic	electronic	ADJ
eurjchem-2297	7	41	band	band	NOUN
eurjchem-2297	7	42	structures	structure	NOUN
eurjchem-2297	7	43	and	and	CCONJ
eurjchem-2297	7	44	partial	partial	ADJ
eurjchem-2297	7	45	density	density	NOUN
eurjchem-2297	7	46	of	of	ADP
eurjchem-2297	7	47	states	state	NOUN
eurjchem-2297	7	48	of	of	ADP
eurjchem-2297	7	49	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	7	50	with	with	ADP
eurjchem-2297	7	51	different	different	ADJ
eurjchem-2297	7	52	exchange	exchange	NOUN
eurjchem-2297	7	53	correlation	correlation	NOUN
eurjchem-2297	7	54	functionals	functional	NOUN
eurjchem-2297	7	55	was	be	AUX
eurjchem-2297	7	56	performed	perform	VERB
eurjchem-2297	7	57	using	use	VERB
eurjchem-2297	7	58	the	the	DET
eurjchem-2297	7	59	generalized	generalized	ADJ
eurjchem-2297	7	60	gradient	gradient	NOUN
eurjchem-2297	7	61	approximation	approximation	NOUN
eurjchem-2297	7	62	.	.	PUNCT
eurjchem-2297	8	1	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	8	2	has	have	VERB
eurjchem-2297	8	3	two	two	NUM
eurjchem-2297	8	4	direct	direct	ADJ
eurjchem-2297	8	5	energy	energy	NOUN
eurjchem-2297	8	6	gap	gap	NOUN
eurjchem-2297	8	7	transitions	transition	NOUN
eurjchem-2297	8	8	of	of	ADP
eurjchem-2297	8	9	2.84	2.84	NUM
eurjchem-2297	8	10	and	and	CCONJ
eurjchem-2297	8	11	3.66	3.66	NUM
eurjchem-2297	8	12	ev	ev	INTJ
eurjchem-2297	8	13	at	at	ADP
eurjchem-2297	8	14	the	the	DET
eurjchem-2297	8	15	experimental	experimental	ADJ
eurjchem-2297	8	16	lattice	lattice	PROPN
eurjchem-2297	8	17	parameters	parameter	NOUN
eurjchem-2297	8	18	,	,	PUNCT
eurjchem-2297	8	19	revealing	reveal	VERB
eurjchem-2297	8	20	a	a	DET
eurjchem-2297	8	21	semiconductor	semiconductor	NOUN
eurjchem-2297	8	22	characteristic	characteristic	NOUN
eurjchem-2297	8	23	of	of	ADP
eurjchem-2297	8	24	a	a	DET
eurjchem-2297	8	25	crystal	crystal	NOUN
eurjchem-2297	8	26	.	.	PUNCT
eurjchem-2297	9	1	molecular	molecular	ADJ
eurjchem-2297	9	2	mechanics	mechanic	NOUN
eurjchem-2297	9	3	;	;	PUNCT
eurjchem-2297	9	4	however	however	ADV
eurjchem-2297	9	5	,	,	PUNCT
eurjchem-2297	9	6	tends	tend	VERB
eurjchem-2297	9	7	to	to	PART
eurjchem-2297	9	8	underestimate	underestimate	VERB
eurjchem-2297	9	9	the	the	DET
eurjchem-2297	9	10	band	band	NOUN
eurjchem-2297	9	11	-	-	PUNCT
eurjchem-2297	9	12	gap	gap	NOUN
eurjchem-2297	9	13	energies	energy	NOUN
eurjchem-2297	9	14	with	with	ADP
eurjchem-2297	9	15	indirect	indirect	ADJ
eurjchem-2297	9	16	characters	character	NOUN
eurjchem-2297	9	17	.	.	PUNCT
eurjchem-2297	10	1	this	this	DET
eurjchem-2297	10	2	deviation	deviation	NOUN
eurjchem-2297	10	3	is	be	AUX
eurjchem-2297	10	4	due	due	ADJ
eurjchem-2297	10	5	to	to	ADP
eurjchem-2297	10	6	the	the	DET
eurjchem-2297	10	7	slight	slight	ADJ
eurjchem-2297	10	8	decrease	decrease	NOUN
eurjchem-2297	10	9	in	in	ADP
eurjchem-2297	10	10	the	the	DET
eurjchem-2297	10	11	cell	cell	NOUN
eurjchem-2297	10	12	edges	edge	NOUN
eurjchem-2297	10	13	and	and	CCONJ
eurjchem-2297	10	14	the	the	DET
eurjchem-2297	10	15	significant	significant	ADJ
eurjchem-2297	10	16	increase	increase	NOUN
eurjchem-2297	10	17	in	in	ADP
eurjchem-2297	10	18	the	the	DET
eurjchem-2297	10	19	β	β	PROPN
eurjchem-2297	10	20	angle	angle	NOUN
eurjchem-2297	10	21	during	during	ADP
eurjchem-2297	10	22	the	the	DET
eurjchem-2297	10	23	optimization	optimization	NOUN
eurjchem-2297	10	24	process	process	NOUN
eurjchem-2297	10	25	.	.	PUNCT
eurjchem-2297	11	1	the	the	DET
eurjchem-2297	11	2	mechanism	mechanism	NOUN
eurjchem-2297	11	3	of	of	ADP
eurjchem-2297	11	4	removal	removal	NOUN
eurjchem-2297	11	5	of	of	ADP
eurjchem-2297	11	6	methyl	methyl	PROPN
eurjchem-2297	11	7	orange	orange	PROPN
eurjchem-2297	11	8	and	and	CCONJ
eurjchem-2297	11	9	its	its	PRON
eurjchem-2297	11	10	derivatives	derivative	NOUN
eurjchem-2297	11	11	by	by	ADP
eurjchem-2297	11	12	the	the	DET
eurjchem-2297	11	13	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	11	14	unit	unit	NOUN
eurjchem-2297	11	15	cell	cell	NOUN
eurjchem-2297	11	16	,	,	PUNCT
eurjchem-2297	11	17	which	which	PRON
eurjchem-2297	11	18	has	have	VERB
eurjchem-2297	11	19	the	the	DET
eurjchem-2297	11	20	same	same	ADJ
eurjchem-2297	11	21	experimental	experimental	ADJ
eurjchem-2297	11	22	uvvis	uvvis	PROPN
eurjchem-2297	11	23	band	band	NOUN
eurjchem-2297	11	24	gap	gap	NOUN
eurjchem-2297	11	25	,	,	PUNCT
eurjchem-2297	11	26	was	be	AUX
eurjchem-2297	11	27	later	later	ADV
eurjchem-2297	11	28	investigated	investigate	VERB
eurjchem-2297	11	29	through	through	ADP
eurjchem-2297	11	30	a	a	DET
eurjchem-2297	11	31	dmol3	dmol3	NOUN
eurjchem-2297	11	32	module	module	NOUN
eurjchem-2297	11	33	.	.	PUNCT
eurjchem-2297	12	1	to	to	PART
eurjchem-2297	12	2	do	do	VERB
eurjchem-2297	12	3	that	that	PRON
eurjchem-2297	12	4	,	,	PUNCT
eurjchem-2297	12	5	frontier	frontier	NOUN
eurjchem-2297	12	6	molecular	molecular	ADJ
eurjchem-2297	12	7	orbitals	orbital	NOUN
eurjchem-2297	12	8	,	,	PUNCT
eurjchem-2297	12	9	global	global	ADJ
eurjchem-2297	12	10	reactivity	reactivity	NOUN
eurjchem-2297	12	11	parameters	parameter	NOUN
eurjchem-2297	12	12	,	,	PUNCT
eurjchem-2297	12	13	and	and	CCONJ
eurjchem-2297	12	14	electrostatic	electrostatic	ADJ
eurjchem-2297	12	15	potential	potential	ADJ
eurjchem-2297	12	16	surface	surface	NOUN
eurjchem-2297	12	17	maps	map	NOUN
eurjchem-2297	12	18	were	be	AUX
eurjchem-2297	12	19	evaluated	evaluate	VERB
eurjchem-2297	12	20	.	.	PUNCT
eurjchem-2297	13	1	the	the	DET
eurjchem-2297	13	2	high	high	ADJ
eurjchem-2297	13	3	values	value	NOUN
eurjchem-2297	13	4	of	of	ADP
eurjchem-2297	13	5	the	the	DET
eurjchem-2297	13	6	electrophilicity	electrophilicity	NOUN
eurjchem-2297	13	7	indexes	index	NOUN
eurjchem-2297	13	8	hint	hint	NOUN
eurjchem-2297	13	9	that	that	SCONJ
eurjchem-2297	13	10	the	the	DET
eurjchem-2297	13	11	dyes	dye	NOUN
eurjchem-2297	13	12	are	be	AUX
eurjchem-2297	13	13	more	more	ADV
eurjchem-2297	13	14	reactive	reactive	ADJ
eurjchem-2297	13	15	and	and	CCONJ
eurjchem-2297	13	16	can	can	AUX
eurjchem-2297	13	17	work	work	VERB
eurjchem-2297	13	18	as	as	ADP
eurjchem-2297	13	19	good	good	ADJ
eurjchem-2297	13	20	electrophile	electrophile	ADJ
eurjchem-2297	13	21	species	specie	NOUN
eurjchem-2297	13	22	.	.	PUNCT
eurjchem-2297	14	1	a	a	DET
eurjchem-2297	14	2	molecular	molecular	ADJ
eurjchem-2297	14	3	packing	packing	NOUN
eurjchem-2297	14	4	of	of	ADP
eurjchem-2297	14	5	dye	dye	NOUN
eurjchem-2297	14	6	molecules	molecule	NOUN
eurjchem-2297	14	7	and	and	CCONJ
eurjchem-2297	14	8	the	the	DET
eurjchem-2297	14	9	ionic	ionic	ADJ
eurjchem-2297	14	10	natural	natural	NOUN
eurjchem-2297	14	11	of	of	ADP
eurjchem-2297	14	12	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	14	13	generate	generate	VERB
eurjchem-2297	14	14	a	a	DET
eurjchem-2297	14	15	synergistic	synergistic	ADJ
eurjchem-2297	14	16	effect	effect	NOUN
eurjchem-2297	14	17	between	between	ADP
eurjchem-2297	14	18	π	π	PROPN
eurjchem-2297	14	19	-	-	PROPN
eurjchem-2297	14	20	π	π	ADJ
eurjchem-2297	14	21	stacking	stacking	NOUN
eurjchem-2297	14	22	,	,	PUNCT
eurjchem-2297	14	23	anion	anion	NOUN
eurjchem-2297	14	24	-	-	PUNCT
eurjchem-2297	14	25	π	π	NOUN
eurjchem-2297	14	26	stacking	stacking	NOUN
eurjchem-2297	14	27	,	,	PUNCT
eurjchem-2297	14	28	cation	cation	NOUN
eurjchem-2297	14	29	-	-	PUNCT
eurjchem-2297	14	30	π	π	NOUN
eurjchem-2297	14	31	stacking	stacking	NOUN
eurjchem-2297	14	32	and	and	CCONJ
eurjchem-2297	14	33	electrostatic	electrostatic	ADJ
eurjchem-2297	14	34	interactions	interaction	NOUN
eurjchem-2297	14	35	,	,	PUNCT
eurjchem-2297	14	36	which	which	PRON
eurjchem-2297	14	37	are	be	AUX
eurjchem-2297	14	38	thought	think	VERB
eurjchem-2297	14	39	to	to	PART
eurjchem-2297	14	40	be	be	AUX
eurjchem-2297	14	41	the	the	DET
eurjchem-2297	14	42	driven	drive	VERB
eurjchem-2297	14	43	forces	force	NOUN
eurjchem-2297	14	44	during	during	ADP
eurjchem-2297	14	45	dye	dye	NOUN
eurjchem-2297	14	46	removal	removal	NOUN
eurjchem-2297	14	47	.	.	PUNCT
eurjchem-2297	15	1	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	16	1	π	π	PROPN
eurjchem-2297	16	2	-	-	PROPN
eurjchem-2297	16	3	π	π	ADJ
eurjchem-2297	16	4	stacking	stack	VERB
eurjchem-2297	16	5	semiconductor	semiconductor	NOUN
eurjchem-2297	16	6	electrostatic	electrostatic	ADJ
eurjchem-2297	16	7	interactions	interaction	NOUN
eurjchem-2297	16	8	electronic	electronic	ADJ
eurjchem-2297	16	9	band	band	NOUN
eurjchem-2297	16	10	structure	structure	NOUN
eurjchem-2297	16	11	electrostatic	electrostatic	ADJ
eurjchem-2297	16	12	potential	potential	ADJ
eurjchem-2297	16	13	surface	surface	NOUN
eurjchem-2297	16	14	cite	cite	VERB
eurjchem-2297	16	15	this	this	PRON
eurjchem-2297	16	16	:	:	PUNCT
eurjchem-2297	16	17	eur	eur	PROPN
eurjchem-2297	16	18	.	.	PUNCT
eurjchem-2297	17	1	j.	j.	PROPN
eurjchem-2297	17	2	chem	chem	PROPN
eurjchem-2297	17	3	.	.	PUNCT
eurjchem-2297	18	1	2022	2022	NUM
eurjchem-2297	18	2	,	,	PUNCT
eurjchem-2297	18	3	13(3	13(3	NUM
eurjchem-2297	18	4	)	)	PUNCT
eurjchem-2297	18	5	,	,	PUNCT
eurjchem-2297	18	6	337	337	NUM
eurjchem-2297	18	7	-	-	SYM
eurjchem-2297	18	8	350	350	NUM
eurjchem-2297	18	9	journal	journal	NOUN
eurjchem-2297	18	10	website	website	NOUN
eurjchem-2297	18	11	:	:	PUNCT
eurjchem-2297	18	12	www.eurjchem.com	www.eurjchem.com	X
eurjchem-2297	18	13	1	1	X
eurjchem-2297	18	14	.	.	PUNCT
eurjchem-2297	18	15	introduction	introduction	NOUN
eurjchem-2297	18	16	in	in	ADP
eurjchem-2297	18	17	recent	recent	ADJ
eurjchem-2297	18	18	years	year	NOUN
eurjchem-2297	18	19	,	,	PUNCT
eurjchem-2297	18	20	bismuth	bismuth	NOUN
eurjchem-2297	18	21	oxide	oxide	NOUN
eurjchem-2297	18	22	and	and	CCONJ
eurjchem-2297	18	23	its	its	PRON
eurjchem-2297	18	24	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	18	25	oxynitride	oxynitride	ADJ
eurjchem-2297	18	26	derivative	derivative	NOUN
eurjchem-2297	18	27	have	have	AUX
eurjchem-2297	18	28	been	be	AUX
eurjchem-2297	18	29	chosen	choose	VERB
eurjchem-2297	18	30	as	as	ADP
eurjchem-2297	18	31	potential	potential	ADJ
eurjchem-2297	18	32	candidates	candidate	NOUN
eurjchem-2297	18	33	for	for	ADP
eurjchem-2297	18	34	a	a	DET
eurjchem-2297	18	35	visible	visible	ADJ
eurjchem-2297	18	36	light	light	NOUN
eurjchem-2297	18	37	-	-	PUNCT
eurjchem-2297	18	38	driven	drive	VERB
eurjchem-2297	18	39	photocatalyst	photocatalyst	NOUN
eurjchem-2297	18	40	and	and	CCONJ
eurjchem-2297	18	41	as	as	ADP
eurjchem-2297	18	42	an	an	DET
eurjchem-2297	18	43	adsorbent	adsorbent	NOUN
eurjchem-2297	18	44	for	for	ADP
eurjchem-2297	18	45	the	the	DET
eurjchem-2297	18	46	removal	removal	NOUN
eurjchem-2297	18	47	of	of	ADP
eurjchem-2297	18	48	colored	colored	ADJ
eurjchem-2297	18	49	organic	organic	ADJ
eurjchem-2297	18	50	compounds	compound	NOUN
eurjchem-2297	18	51	[	[	X
eurjchem-2297	18	52	1,2	1,2	NUM
eurjchem-2297	18	53	]	]	PUNCT
eurjchem-2297	18	54	.	.	PUNCT
eurjchem-2297	19	1	therefore	therefore	ADV
eurjchem-2297	19	2	,	,	PUNCT
eurjchem-2297	19	3	the	the	DET
eurjchem-2297	19	4	structural	structural	ADJ
eurjchem-2297	19	5	features	feature	NOUN
eurjchem-2297	19	6	of	of	ADP
eurjchem-2297	19	7	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	19	8	were	be	AUX
eurjchem-2297	19	9	the	the	DET
eurjchem-2297	19	10	center	center	NOUN
eurjchem-2297	19	11	of	of	ADP
eurjchem-2297	19	12	the	the	DET
eurjchem-2297	19	13	previous	previous	ADJ
eurjchem-2297	19	14	experimental	experimental	ADJ
eurjchem-2297	19	15	investigations	investigation	NOUN
eurjchem-2297	19	16	.	.	PUNCT
eurjchem-2297	20	1	in	in	ADP
eurjchem-2297	20	2	detail	detail	NOUN
eurjchem-2297	20	3	,	,	PUNCT
eurjchem-2297	20	4	abdullah	abdullah	PROPN
eurjchem-2297	20	5	et	et	PROPN
eurjchem-2297	20	6	al	al	PROPN
eurjchem-2297	20	7	.	.	PROPN
eurjchem-2297	20	8	successfully	successfully	ADV
eurjchem-2297	20	9	synthesized	synthesize	VERB
eurjchem-2297	20	10	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	20	11	using	use	VERB
eurjchem-2297	20	12	a	a	DET
eurjchem-2297	20	13	chemical	chemical	ADJ
eurjchem-2297	20	14	precipitation	precipitation	NOUN
eurjchem-2297	20	15	method	method	NOUN
eurjchem-2297	20	16	[	[	X
eurjchem-2297	20	17	3	3	NUM
eurjchem-2297	20	18	]	]	PUNCT
eurjchem-2297	20	19	.	.	PUNCT
eurjchem-2297	21	1	characterization	characterization	NOUN
eurjchem-2297	21	2	techniques	technique	NOUN
eurjchem-2297	21	3	revealed	reveal	VERB
eurjchem-2297	21	4	that	that	SCONJ
eurjchem-2297	21	5	the	the	DET
eurjchem-2297	21	6	point	point	NOUN
eurjchem-2297	21	7	of	of	ADP
eurjchem-2297	21	8	zero	zero	NUM
eurjchem-2297	21	9	charge	charge	NOUN
eurjchem-2297	21	10	of	of	ADP
eurjchem-2297	21	11	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	21	12	in	in	ADP
eurjchem-2297	21	13	the	the	DET
eurjchem-2297	21	14	orthorhombic	orthorhombic	NOUN
eurjchem-2297	21	15	crystal	crystal	NOUN
eurjchem-2297	21	16	structure	structure	NOUN
eurjchem-2297	21	17	was	be	AUX
eurjchem-2297	21	18	found	find	VERB
eurjchem-2297	21	19	to	to	PART
eurjchem-2297	21	20	be	be	AUX
eurjchem-2297	21	21	9.7	9.7	NUM
eurjchem-2297	21	22	implying	imply	VERB
eurjchem-2297	21	23	that	that	SCONJ
eurjchem-2297	21	24	the	the	DET
eurjchem-2297	21	25	positively	positively	ADV
eurjchem-2297	21	26	charged	charge	VERB
eurjchem-2297	21	27	surface	surface	NOUN
eurjchem-2297	21	28	of	of	ADP
eurjchem-2297	21	29	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	21	30	occupied	occupy	VERB
eurjchem-2297	21	31	a	a	DET
eurjchem-2297	21	32	wide	wide	ADJ
eurjchem-2297	21	33	range	range	NOUN
eurjchem-2297	21	34	of	of	ADP
eurjchem-2297	21	35	ph	ph	NOUN
eurjchem-2297	21	36	[	[	X
eurjchem-2297	21	37	3	3	NUM
eurjchem-2297	21	38	]	]	PUNCT
eurjchem-2297	21	39	.	.	PUNCT
eurjchem-2297	22	1	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	22	2	has	have	VERB
eurjchem-2297	22	3	a	a	DET
eurjchem-2297	22	4	narrow	narrow	ADJ
eurjchem-2297	22	5	band	band	NOUN
eurjchem-2297	22	6	gap	gap	NOUN
eurjchem-2297	22	7	in	in	ADP
eurjchem-2297	22	8	the	the	DET
eurjchem-2297	22	9	energy	energy	NOUN
eurjchem-2297	22	10	range	range	NOUN
eurjchem-2297	22	11	of	of	ADP
eurjchem-2297	22	12	2.7	2.7	NUM
eurjchem-2297	22	13	-	-	SYM
eurjchem-2297	22	14	2.9	2.9	NUM
eurjchem-2297	22	15	ev	ev	NOUN
eurjchem-2297	22	16	with	with	ADP
eurjchem-2297	22	17	high	high	ADJ
eurjchem-2297	22	18	charge	charge	NOUN
eurjchem-2297	22	19	carrier	carrier	NOUN
eurjchem-2297	22	20	mobility	mobility	NOUN
eurjchem-2297	22	21	,	,	PUNCT
eurjchem-2297	22	22	so	so	SCONJ
eurjchem-2297	22	23	it	it	PRON
eurjchem-2297	22	24	is	be	AUX
eurjchem-2297	22	25	a	a	DET
eurjchem-2297	22	26	good	good	ADJ
eurjchem-2297	22	27	photocatalyst	photocatalyst	NOUN
eurjchem-2297	22	28	for	for	ADP
eurjchem-2297	22	29	utilizing	utilize	VERB
eurjchem-2297	22	30	visible	visible	ADJ
eurjchem-2297	22	31	light	light	NOUN
eurjchem-2297	22	32	[	[	X
eurjchem-2297	22	33	4	4	NUM
eurjchem-2297	22	34	]	]	PUNCT
eurjchem-2297	22	35	.	.	PUNCT
eurjchem-2297	23	1	however	however	ADV
eurjchem-2297	23	2	,	,	PUNCT
eurjchem-2297	23	3	a	a	DET
eurjchem-2297	23	4	proper	proper	ADJ
eurjchem-2297	23	5	description	description	NOUN
eurjchem-2297	23	6	of	of	ADP
eurjchem-2297	23	7	the	the	DET
eurjchem-2297	23	8	electronic	electronic	ADJ
eurjchem-2297	23	9	structure	structure	NOUN
eurjchem-2297	23	10	of	of	ADP
eurjchem-2297	23	11	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	23	12	is	be	AUX
eurjchem-2297	23	13	still	still	ADV
eurjchem-2297	23	14	unaddressed	unaddresse	VERB
eurjchem-2297	23	15	in	in	ADP
eurjchem-2297	23	16	details	detail	NOUN
eurjchem-2297	23	17	.	.	PUNCT
eurjchem-2297	24	1	recently	recently	ADV
eurjchem-2297	24	2	,	,	PUNCT
eurjchem-2297	24	3	a	a	DET
eurjchem-2297	24	4	band	band	NOUN
eurjchem-2297	24	5	structure	structure	NOUN
eurjchem-2297	24	6	approach	approach	NOUN
eurjchem-2297	24	7	to	to	ADP
eurjchem-2297	24	8	semiconductor	semiconductor	NOUN
eurjchem-2297	24	9	solid	solid	ADJ
eurjchem-2297	24	10	systems	system	NOUN
eurjchem-2297	24	11	based	base	VERB
eurjchem-2297	24	12	on	on	ADP
eurjchem-2297	24	13	self	self	NOUN
eurjchem-2297	24	14	-	-	PUNCT
eurjchem-2297	24	15	consistent	consistent	ADJ
eurjchem-2297	24	16	kohnsham	kohnsham	NOUN
eurjchem-2297	24	17	density	density	NOUN
eurjchem-2297	24	18	functional	functional	ADJ
eurjchem-2297	24	19	theory	theory	NOUN
eurjchem-2297	24	20	(	(	PUNCT
eurjchem-2297	24	21	dft	dft	NOUN
eurjchem-2297	24	22	)	)	PUNCT
eurjchem-2297	24	23	has	have	AUX
eurjchem-2297	24	24	gained	gain	VERB
eurjchem-2297	24	25	a	a	DET
eurjchem-2297	24	26	great	great	ADJ
eurjchem-2297	24	27	attention	attention	NOUN
eurjchem-2297	24	28	in	in	ADP
eurjchem-2297	24	29	theoretical	theoretical	ADJ
eurjchem-2297	24	30	physics	physics	NOUN
eurjchem-2297	24	31	and	and	CCONJ
eurjchem-2297	24	32	quantum	quantum	ADJ
eurjchem-2297	24	33	chemistry	chemistry	NOUN
eurjchem-2297	24	34	[	[	X
eurjchem-2297	24	35	5,6	5,6	NUM
eurjchem-2297	24	36	]	]	PUNCT
eurjchem-2297	24	37	.	.	PUNCT
eurjchem-2297	25	1	this	this	DET
eurjchem-2297	25	2	approach	approach	NOUN
eurjchem-2297	25	3	provides	provide	VERB
eurjchem-2297	25	4	an	an	DET
eurjchem-2297	25	5	effective	effective	ADJ
eurjchem-2297	25	6	way	way	NOUN
eurjchem-2297	25	7	to	to	PART
eurjchem-2297	25	8	estimate	estimate	VERB
eurjchem-2297	25	9	the	the	DET
eurjchem-2297	25	10	electronic	electronic	ADJ
eurjchem-2297	25	11	structure	structure	NOUN
eurjchem-2297	25	12	of	of	ADP
eurjchem-2297	25	13	a	a	DET
eurjchem-2297	25	14	matter	matter	NOUN
eurjchem-2297	25	15	such	such	ADJ
eurjchem-2297	25	16	as	as	ADP
eurjchem-2297	25	17	;	;	PUNCT
eurjchem-2297	25	18	band	band	NOUN
eurjchem-2297	25	19	gap	gap	NOUN
eurjchem-2297	25	20	edges	edge	NOUN
eurjchem-2297	25	21	,	,	PUNCT
eurjchem-2297	25	22	the	the	DET
eurjchem-2297	25	23	chemical	chemical	ADJ
eurjchem-2297	25	24	nature	nature	NOUN
eurjchem-2297	25	25	of	of	ADP
eurjchem-2297	25	26	valence	valence	NOUN
eurjchem-2297	25	27	and	and	CCONJ
eurjchem-2297	25	28	conduction	conduction	NOUN
eurjchem-2297	25	29	bands	band	NOUN
eurjchem-2297	25	30	,	,	PUNCT
eurjchem-2297	25	31	and	and	CCONJ
eurjchem-2297	25	32	their	their	PRON
eurjchem-2297	25	33	ability	ability	NOUN
eurjchem-2297	25	34	to	to	PART
eurjchem-2297	25	35	disperse	disperse	VERB
eurjchem-2297	25	36	in	in	ADP
eurjchem-2297	25	37	the	the	DET
eurjchem-2297	25	38	matter	matter	NOUN
eurjchem-2297	25	39	.	.	PUNCT
eurjchem-2297	26	1	therefore	therefore	ADV
eurjchem-2297	26	2	,	,	PUNCT
eurjchem-2297	26	3	the	the	DET
eurjchem-2297	26	4	first	first	ADJ
eurjchem-2297	26	5	key	key	ADJ
eurjchem-2297	26	6	point	point	NOUN
eurjchem-2297	26	7	of	of	ADP
eurjchem-2297	26	8	this	this	DET
eurjchem-2297	26	9	study	study	NOUN
eurjchem-2297	26	10	is	be	AUX
eurjchem-2297	26	11	to	to	PART
eurjchem-2297	26	12	determine	determine	VERB
eurjchem-2297	26	13	the	the	DET
eurjchem-2297	26	14	electronic	electronic	ADJ
eurjchem-2297	26	15	band	band	NOUN
eurjchem-2297	26	16	structure	structure	NOUN
eurjchem-2297	26	17	of	of	ADP
eurjchem-2297	26	18	the	the	DET
eurjchem-2297	26	19	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	26	20	unit	unit	NOUN
eurjchem-2297	26	21	cell	cell	NOUN
eurjchem-2297	26	22	using	use	VERB
eurjchem-2297	26	23	periodic	periodic	ADJ
eurjchem-2297	26	24	dft	dft	NOUN
eurjchem-2297	26	25	calculations	calculation	NOUN
eurjchem-2297	26	26	.	.	PUNCT
eurjchem-2297	27	1	to	to	PART
eurjchem-2297	27	2	do	do	VERB
eurjchem-2297	27	3	that	that	PRON
eurjchem-2297	27	4	,	,	PUNCT
eurjchem-2297	27	5	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	27	6	(	(	PUNCT
eurjchem-2297	27	7	monoclinic	monoclinic	ADJ
eurjchem-2297	27	8	,	,	PUNCT
eurjchem-2297	27	9	p21	p21	NOUN
eurjchem-2297	27	10	/	/	SYM
eurjchem-2297	27	11	c	c	NOUN
eurjchem-2297	27	12	)	)	PUNCT
eurjchem-2297	27	13	was	be	AUX
eurjchem-2297	27	14	selected	select	VERB
eurjchem-2297	27	15	as	as	ADP
eurjchem-2297	27	16	a	a	DET
eurjchem-2297	27	17	target	target	NOUN
eurjchem-2297	27	18	crystal	crystal	NOUN
eurjchem-2297	27	19	in	in	ADP
eurjchem-2297	27	20	this	this	DET
eurjchem-2297	27	21	study	study	NOUN
eurjchem-2297	27	22	.	.	PUNCT
eurjchem-2297	28	1	its	its	PRON
eurjchem-2297	28	2	crystal	crystal	NOUN
eurjchem-2297	28	3	structure	structure	NOUN
eurjchem-2297	28	4	consists	consist	VERB
eurjchem-2297	28	5	of	of	ADP
eurjchem-2297	28	6	[	[	X
eurjchem-2297	28	7	𝐵𝐵𝐵𝐵𝐵𝐵]+∞	𝐵𝐵𝐵𝐵𝐵𝐵]+∞	NOUN
eurjchem-2297	28	8	2	2	NUM
eurjchem-2297	28	9	layers	layer	NOUN
eurjchem-2297	28	10	that	that	PRON
eurjchem-2297	28	11	are	be	AUX
eurjchem-2297	28	12	linked	link	VERB
eurjchem-2297	28	13	through	through	ADP
eurjchem-2297	28	14	[	[	PUNCT
eurjchem-2297	28	15	𝐵𝐵𝐵𝐵4𝐵𝐵8]4−	𝐵𝐵𝐵𝐵4𝐵𝐵8]4−	NOUN
eurjchem-2297	28	16	units	unit	NOUN
eurjchem-2297	28	17	to	to	PART
eurjchem-2297	28	18	form	form	VERB
eurjchem-2297	28	19	a	a	DET
eurjchem-2297	28	20	framework	framework	NOUN
eurjchem-2297	28	21	structure	structure	NOUN
eurjchem-2297	28	22	[	[	X
eurjchem-2297	28	23	7	7	NUM
eurjchem-2297	28	24	]	]	PUNCT
eurjchem-2297	28	25	.	.	PUNCT
eurjchem-2297	29	1	nitrate	nitrate	NOUN
eurjchem-2297	29	2	groups	group	NOUN
eurjchem-2297	29	3	fill	fill	VERB
eurjchem-2297	29	4	the	the	DET
eurjchem-2297	29	5	channels	channel	NOUN
eurjchem-2297	29	6	in	in	ADP
eurjchem-2297	29	7	this	this	DET
eurjchem-2297	29	8	structure	structure	NOUN
eurjchem-2297	29	9	as	as	SCONJ
eurjchem-2297	29	10	shown	show	VERB
eurjchem-2297	29	11	in	in	ADP
eurjchem-2297	29	12	figure	figure	NOUN
eurjchem-2297	29	13	1a	1a	NOUN
eurjchem-2297	29	14	.	.	PUNCT
eurjchem-2297	30	1	the	the	DET
eurjchem-2297	30	2	calculations	calculation	NOUN
eurjchem-2297	30	3	have	have	AUX
eurjchem-2297	30	4	been	be	AUX
eurjchem-2297	30	5	carried	carry	VERB
eurjchem-2297	30	6	out	out	ADP
eurjchem-2297	30	7	using	use	VERB
eurjchem-2297	30	8	the	the	DET
eurjchem-2297	30	9	generalized	generalized	ADJ
eurjchem-2297	30	10	gradient	gradient	NOUN
eurjchem-2297	30	11	approximation	approximation	NOUN
eurjchem-2297	30	12	(	(	PUNCT
eurjchem-2297	30	13	gga	gga	PROPN
eurjchem-2297	30	14	)	)	PUNCT
eurjchem-2297	30	15	with	with	ADP
eurjchem-2297	30	16	the	the	DET
eurjchem-2297	30	17	help	help	NOUN
eurjchem-2297	30	18	of	of	ADP
eurjchem-2297	30	19	different	different	ADJ
eurjchem-2297	30	20	exchange	exchange	NOUN
eurjchem-2297	30	21	correlation	correlation	NOUN
eurjchem-2297	30	22	functionals	functional	NOUN
eurjchem-2297	30	23	and	and	CCONJ
eurjchem-2297	30	24	k	k	ADJ
eurjchem-2297	30	25	-	-	PUNCT
eurjchem-2297	30	26	point	point	NOUN
eurjchem-2297	30	27	grids	grid	NOUN
eurjchem-2297	30	28	.	.	PUNCT
eurjchem-2297	31	1	in	in	ADP
eurjchem-2297	31	2	the	the	DET
eurjchem-2297	31	3	global	global	ADJ
eurjchem-2297	31	4	market	market	NOUN
eurjchem-2297	31	5	,	,	PUNCT
eurjchem-2297	31	6	azo	azo	PROPN
eurjchem-2297	31	7	dyes	dye	NOUN
eurjchem-2297	31	8	represent	represent	VERB
eurjchem-2297	31	9	a	a	DET
eurjchem-2297	31	10	large	large	ADJ
eurjchem-2297	31	11	proportion	proportion	NOUN
eurjchem-2297	31	12	of	of	ADP
eurjchem-2297	31	13	applied	applied	ADJ
eurjchem-2297	31	14	dyes	dye	NOUN
eurjchem-2297	31	15	in	in	ADP
eurjchem-2297	31	16	printing	printing	NOUN
eurjchem-2297	31	17	,	,	PUNCT
eurjchem-2297	31	18	dyeing	dyeing	NOUN
eurjchem-2297	31	19	,	,	PUNCT
eurjchem-2297	31	20	textiles	textile	NOUN
eurjchem-2297	31	21	,	,	PUNCT
eurjchem-2297	31	22	paper	paper	NOUN
eurjchem-2297	31	23	,	,	PUNCT
eurjchem-2297	31	24	and	and	CCONJ
eurjchem-2297	31	25	plastics	plastic	NOUN
eurjchem-2297	31	26	industries	industry	NOUN
eurjchem-2297	31	27	[	[	X
eurjchem-2297	31	28	8	8	NUM
eurjchem-2297	31	29	]	]	PUNCT
eurjchem-2297	31	30	.	.	PUNCT
eurjchem-2297	32	1	the	the	DET
eurjchem-2297	32	2	discharge	discharge	NOUN
eurjchem-2297	32	3	of	of	ADP
eurjchem-2297	32	4	large	large	ADJ
eurjchem-2297	32	5	amounts	amount	NOUN
eurjchem-2297	32	6	of	of	ADP
eurjchem-2297	32	7	these	these	DET
eurjchem-2297	32	8	dyes	dye	NOUN
eurjchem-2297	32	9	produces	produce	VERB
eurjchem-2297	32	10	environmental	environmental	ADJ
eurjchem-2297	32	11	risks	risk	NOUN
eurjchem-2297	32	12	due	due	ADP
eurjchem-2297	32	13	to	to	ADP
eurjchem-2297	32	14	their	their	PRON
eurjchem-2297	32	15	hard	hard	ADJ
eurjchem-2297	32	16	biodegradability	biodegradability	NOUN
eurjchem-2297	32	17	[	[	X
eurjchem-2297	32	18	9,10	9,10	NUM
eurjchem-2297	32	19	]	]	X
eurjchem-2297	32	20	.	.	PUNCT
eurjchem-2297	33	1	thus	thus	ADV
eurjchem-2297	33	2	,	,	PUNCT
eurjchem-2297	33	3	the	the	DET
eurjchem-2297	33	4	adsorption	adsorption	NOUN
eurjchem-2297	33	5	technique	technique	NOUN
eurjchem-2297	33	6	was	be	AUX
eurjchem-2297	33	7	selected	select	VERB
eurjchem-2297	33	8	as	as	ADP
eurjchem-2297	33	9	an	an	DET
eurjchem-2297	33	10	economical	economical	ADJ
eurjchem-2297	33	11	method	method	NOUN
eurjchem-2297	33	12	for	for	ADP
eurjchem-2297	33	13	dye	dye	NOUN
eurjchem-2297	33	14	removal	removal	NOUN
eurjchem-2297	33	15	due	due	ADP
eurjchem-2297	33	16	to	to	ADP
eurjchem-2297	33	17	its	its	PRON
eurjchem-2297	33	18	efficiency	efficiency	NOUN
eurjchem-2297	33	19	,	,	PUNCT
eurjchem-2297	33	20	simplicity	simplicity	NOUN
eurjchem-2297	33	21	in	in	ADP
eurjchem-2297	33	22	design	design	NOUN
eurjchem-2297	33	23	and	and	CCONJ
eurjchem-2297	33	24	operation	operation	NOUN
eurjchem-2297	33	25	,	,	PUNCT
eurjchem-2297	33	26	and	and	CCONJ
eurjchem-2297	33	27	low	low	ADJ
eurjchem-2297	33	28	energy	energy	NOUN
eurjchem-2297	33	29	consumption	consumption	NOUN
eurjchem-2297	33	30	.	.	PUNCT
eurjchem-2297	34	1	in	in	ADP
eurjchem-2297	34	2	this	this	DET
eurjchem-2297	34	3	regard	regard	NOUN
eurjchem-2297	34	4	,	,	PUNCT
eurjchem-2297	34	5	several	several	ADJ
eurjchem-2297	34	6	adsorbent	adsorbent	NOUN
eurjchem-2297	34	7	systems	system	NOUN
eurjchem-2297	34	8	have	have	AUX
eurjchem-2297	34	9	been	be	AUX
eurjchem-2297	34	10	reported	report	VERB
eurjchem-2297	34	11	for	for	ADP
eurjchem-2297	34	12	dye	dye	NOUN
eurjchem-2297	34	13	wastewater	wastewater	NOUN
eurjchem-2297	34	14	treatment	treatment	NOUN
eurjchem-2297	34	15	in	in	ADP
eurjchem-2297	34	16	recent	recent	ADJ
eurjchem-2297	34	17	years	year	NOUN
eurjchem-2297	35	1	[	[	X
eurjchem-2297	35	2	11,12	11,12	NUM
eurjchem-2297	35	3	]	]	PUNCT
eurjchem-2297	35	4	.	.	PUNCT
eurjchem-2297	36	1	the	the	DET
eurjchem-2297	36	2	ability	ability	NOUN
eurjchem-2297	36	3	of	of	ADP
eurjchem-2297	36	4	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	36	5	to	to	PART
eurjchem-2297	36	6	work	work	VERB
eurjchem-2297	36	7	as	as	ADP
eurjchem-2297	36	8	an	an	DET
eurjchem-2297	36	9	adsorbent	adsorbent	NOUN
eurjchem-2297	36	10	has	have	AUX
eurjchem-2297	36	11	been	be	AUX
eurjchem-2297	36	12	described	describe	VERB
eurjchem-2297	36	13	in	in	ADP
eurjchem-2297	36	14	the	the	DET
eurjchem-2297	36	15	prior	prior	ADJ
eurjchem-2297	36	16	literature	literature	NOUN
eurjchem-2297	36	17	[	[	X
eurjchem-2297	36	18	1	1	NUM
eurjchem-2297	36	19	]	]	PUNCT
eurjchem-2297	36	20	.	.	PUNCT
eurjchem-2297	37	1	in	in	ADP
eurjchem-2297	37	2	this	this	DET
eurjchem-2297	37	3	study	study	NOUN
eurjchem-2297	37	4	,	,	PUNCT
eurjchem-2297	37	5	the	the	DET
eurjchem-2297	37	6	langmuir	langmuir	PROPN
eurjchem-2297	37	7	model	model	NOUN
eurjchem-2297	37	8	showed	show	VERB
eurjchem-2297	37	9	that	that	SCONJ
eurjchem-2297	37	10	adsorption	adsorption	NOUN
eurjchem-2297	37	11	occurs	occur	VERB
eurjchem-2297	37	12	through	through	ADP
eurjchem-2297	37	13	a	a	DET
eurjchem-2297	37	14	monolayer	monolayer	NOUN
eurjchem-2297	37	15	chemisorption	chemisorption	NOUN
eurjchem-2297	37	16	coverage	coverage	NOUN
eurjchem-2297	37	17	and	and	CCONJ
eurjchem-2297	37	18	fits	fit	VERB
eurjchem-2297	37	19	well	well	INTJ
eurjchem-2297	37	20	the	the	DET
eurjchem-2297	37	21	pseudo	pseudo	NOUN
eurjchem-2297	37	22	-	-	ADJ
eurjchem-2297	37	23	second	second	ADJ
eurjchem-2297	37	24	order	order	NOUN
eurjchem-2297	37	25	kinetic	kinetic	NOUN
eurjchem-2297	37	26	model	model	NOUN
eurjchem-2297	37	27	in	in	ADP
eurjchem-2297	37	28	which	which	PRON
eurjchem-2297	37	29	the	the	DET
eurjchem-2297	37	30	intraparticle	intraparticle	NOUN
eurjchem-2297	37	31	diffusion	diffusion	NOUN
eurjchem-2297	37	32	is	be	AUX
eurjchem-2297	37	33	the	the	DET
eurjchem-2297	37	34	ratedetermining	ratedetermining	NOUN
eurjchem-2297	37	35	step	step	NOUN
eurjchem-2297	37	36	.	.	PUNCT
eurjchem-2297	38	1	the	the	DET
eurjchem-2297	38	2	maximum	maximum	ADJ
eurjchem-2297	38	3	removal	removal	NOUN
eurjchem-2297	38	4	ability	ability	NOUN
eurjchem-2297	38	5	is	be	AUX
eurjchem-2297	38	6	in	in	ADP
eurjchem-2297	38	7	the	the	DET
eurjchem-2297	38	8	ph	ph	ADJ
eurjchem-2297	38	9	range	range	NOUN
eurjchem-2297	38	10	of	of	ADP
eurjchem-2297	38	11	6	6	NUM
eurjchem-2297	38	12	-	-	SYM
eurjchem-2297	38	13	8	8	NUM
eurjchem-2297	38	14	,	,	PUNCT
eurjchem-2297	38	15	while	while	SCONJ
eurjchem-2297	38	16	the	the	DET
eurjchem-2297	38	17	minimum	minimum	NOUN
eurjchem-2297	38	18	capacity	capacity	NOUN
eurjchem-2297	38	19	appears	appear	VERB
eurjchem-2297	38	20	at	at	ADP
eurjchem-2297	38	21	the	the	DET
eurjchem-2297	38	22	more	more	ADV
eurjchem-2297	38	23	acidic	acidic	ADJ
eurjchem-2297	38	24	and	and	CCONJ
eurjchem-2297	38	25	basic	basic	ADJ
eurjchem-2297	38	26	mediums	medium	NOUN
eurjchem-2297	38	27	conforming	conform	VERB
eurjchem-2297	38	28	the	the	DET
eurjchem-2297	38	29	electrostatic	electrostatic	ADJ
eurjchem-2297	38	30	interaction	interaction	NOUN
eurjchem-2297	38	31	between	between	ADP
eurjchem-2297	38	32	the	the	DET
eurjchem-2297	38	33	positively	positively	ADV
eurjchem-2297	38	34	charged	charge	VERB
eurjchem-2297	38	35	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	38	36	surface	surface	NOUN
eurjchem-2297	38	37	and	and	CCONJ
eurjchem-2297	38	38	the	the	DET
eurjchem-2297	38	39	anionic	anionic	ADJ
eurjchem-2297	38	40	dye	dye	NOUN
eurjchem-2297	38	41	molecules	molecule	NOUN
eurjchem-2297	38	42	.	.	PUNCT
eurjchem-2297	39	1	abstract	abstract	ADJ
eurjchem-2297	39	2	research	research	NOUN
eurjchem-2297	39	3	article	article	NOUN
eurjchem-2297	39	4	keywords	keyword	VERB
eurjchem-2297	39	5	https://dx.doi.org/10.5155/eurjchem.13.3.337-350.2297	https://dx.doi.org/10.5155/eurjchem.13.3.337-350.2297	PROPN
eurjchem-2297	39	6	https://www.eurjchem.com/	https://www.eurjchem.com/	PROPN
eurjchem-2297	39	7	https://dx.doi.org/10.5155/eurjchem.13.3.337-350.2297	https://dx.doi.org/10.5155/eurjchem.13.3.337-350.2297	PROPN
eurjchem-2297	39	8	mailto:ali123456yemen@gmail.com	mailto:ali123456yemen@gmail.com	PROPN
eurjchem-2297	39	9	http://www.eurjchem.com/	http://www.eurjchem.com/	PROPN
eurjchem-2297	39	10	https://crossmark.crossref.org/dialog/?doi=10.5155/eurjchem.13.3.337-350.2297&domain=pdf&date_stamp=2022-09-30	https://crossmark.crossref.org/dialog/?doi=10.5155/eurjchem.13.3.337-350.2297&domain=pdf&date_stamp=2022-09-30	PROPN
eurjchem-2297	39	11	338	338	NUM
eurjchem-2297	39	12	eshraq	eshraq	NOUN
eurjchem-2297	39	13	ahmed	ahmed	PROPN
eurjchem-2297	39	14	abdullah	abdullah	PROPN
eurjchem-2297	39	15	/	/	SYM
eurjchem-2297	39	16	european	european	PROPN
eurjchem-2297	39	17	journal	journal	PROPN
eurjchem-2297	39	18	of	of	ADP
eurjchem-2297	39	19	chemistry	chemistry	NOUN
eurjchem-2297	39	20	13	13	NUM
eurjchem-2297	39	21	(	(	PUNCT
eurjchem-2297	39	22	3	3	NUM
eurjchem-2297	39	23	)	)	PUNCT
eurjchem-2297	39	24	(	(	PUNCT
eurjchem-2297	39	25	2022	2022	NUM
eurjchem-2297	39	26	)	)	PUNCT
eurjchem-2297	39	27	337	337	NUM
eurjchem-2297	39	28	-	-	SYM
eurjchem-2297	39	29	350	350	NUM
eurjchem-2297	39	30	2022	2022	NUM
eurjchem-2297	39	31	–	–	PUNCT
eurjchem-2297	39	32	european	european	ADJ
eurjchem-2297	39	33	journal	journal	NOUN
eurjchem-2297	39	34	of	of	ADP
eurjchem-2297	39	35	chemistry	chemistry	NOUN
eurjchem-2297	39	36	–	–	PUNCT
eurjchem-2297	39	37	cc	cc	NOUN
eurjchem-2297	39	38	by	by	ADP
eurjchem-2297	39	39	nc	nc	PROPN
eurjchem-2297	39	40	–	–	PUNCT
eurjchem-2297	39	41	doi	doi	NOUN
eurjchem-2297	39	42	:	:	PUNCT
eurjchem-2297	39	43	10.5155	10.5155	NUM
eurjchem-2297	39	44	/	/	SYM
eurjchem-2297	39	45	eurjchem.13.3.337	eurjchem.13.3.337	NOUN
eurjchem-2297	39	46	-	-	SYM
eurjchem-2297	39	47	350.2297	350.2297	NUM
eurjchem-2297	39	48	(	(	PUNCT
eurjchem-2297	39	49	a	a	NOUN
eurjchem-2297	39	50	)	)	PUNCT
eurjchem-2297	39	51	(	(	PUNCT
eurjchem-2297	39	52	b	b	X
eurjchem-2297	39	53	)	)	PUNCT
eurjchem-2297	39	54	figure	figure	NOUN
eurjchem-2297	39	55	1	1	NUM
eurjchem-2297	39	56	.	.	PUNCT
eurjchem-2297	39	57	schematic	schematic	ADJ
eurjchem-2297	39	58	representation	representation	NOUN
eurjchem-2297	39	59	of	of	ADP
eurjchem-2297	39	60	(	(	PUNCT
eurjchem-2297	39	61	a	a	PRON
eurjchem-2297	39	62	)	)	PUNCT
eurjchem-2297	39	63	unoptimized	unoptimized	ADJ
eurjchem-2297	39	64	and	and	CCONJ
eurjchem-2297	39	65	(	(	PUNCT
eurjchem-2297	39	66	b	b	NOUN
eurjchem-2297	39	67	)	)	PUNCT
eurjchem-2297	39	68	optimized	optimize	VERB
eurjchem-2297	39	69	structures	structure	NOUN
eurjchem-2297	39	70	of	of	ADP
eurjchem-2297	39	71	the	the	DET
eurjchem-2297	39	72	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	39	73	crystal	crystal	PROPN
eurjchem-2297	39	74	.	.	PUNCT
eurjchem-2297	40	1	x	x	X
eurjchem-2297	40	2	-	-	PUNCT
eurjchem-2297	40	3	ray	ray	NOUN
eurjchem-2297	40	4	photoelectron	photoelectron	NOUN
eurjchem-2297	40	5	spectroscopy	spectroscopy	NOUN
eurjchem-2297	40	6	results	result	NOUN
eurjchem-2297	40	7	suggested	suggest	VERB
eurjchem-2297	40	8	that	that	SCONJ
eurjchem-2297	40	9	ion	ion	NOUN
eurjchem-2297	40	10	exchange	exchange	NOUN
eurjchem-2297	40	11	is	be	AUX
eurjchem-2297	40	12	the	the	DET
eurjchem-2297	40	13	dominant	dominant	ADJ
eurjchem-2297	40	14	removal	removal	NOUN
eurjchem-2297	40	15	mechanism	mechanism	NOUN
eurjchem-2297	40	16	.	.	PUNCT
eurjchem-2297	41	1	however	however	ADV
eurjchem-2297	41	2	,	,	PUNCT
eurjchem-2297	41	3	how	how	SCONJ
eurjchem-2297	41	4	the	the	DET
eurjchem-2297	41	5	dye	dye	NOUN
eurjchem-2297	41	6	can	can	AUX
eurjchem-2297	41	7	accumulate	accumulate	VERB
eurjchem-2297	41	8	on	on	ADP
eurjchem-2297	41	9	the	the	DET
eurjchem-2297	41	10	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	41	11	surface	surface	NOUN
eurjchem-2297	41	12	has	have	AUX
eurjchem-2297	41	13	never	never	ADV
eurjchem-2297	41	14	been	be	AUX
eurjchem-2297	41	15	addressed	address	VERB
eurjchem-2297	41	16	by	by	ADP
eurjchem-2297	41	17	the	the	DET
eurjchem-2297	41	18	researchers	researcher	NOUN
eurjchem-2297	41	19	before	before	ADV
eurjchem-2297	41	20	.	.	PUNCT
eurjchem-2297	42	1	this	this	DET
eurjchem-2297	42	2	lack	lack	NOUN
eurjchem-2297	42	3	motivated	motivate	VERB
eurjchem-2297	42	4	us	we	PRON
eurjchem-2297	42	5	to	to	PART
eurjchem-2297	42	6	select	select	VERB
eurjchem-2297	42	7	the	the	DET
eurjchem-2297	42	8	second	second	ADJ
eurjchem-2297	42	9	key	key	ADJ
eurjchem-2297	42	10	point	point	NOUN
eurjchem-2297	42	11	of	of	ADP
eurjchem-2297	42	12	this	this	DET
eurjchem-2297	42	13	research	research	NOUN
eurjchem-2297	42	14	by	by	ADP
eurjchem-2297	42	15	elucidating	elucidate	VERB
eurjchem-2297	42	16	the	the	DET
eurjchem-2297	42	17	adsorption	adsorption	NOUN
eurjchem-2297	42	18	mechanism	mechanism	NOUN
eurjchem-2297	42	19	of	of	ADP
eurjchem-2297	42	20	various	various	ADJ
eurjchem-2297	42	21	structures	structure	NOUN
eurjchem-2297	42	22	of	of	ADP
eurjchem-2297	42	23	methyl	methyl	PROPN
eurjchem-2297	42	24	orange	orange	PROPN
eurjchem-2297	42	25	dye	dye	PROPN
eurjchem-2297	42	26	on	on	ADP
eurjchem-2297	42	27	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	42	28	using	use	VERB
eurjchem-2297	42	29	the	the	DET
eurjchem-2297	42	30	dmol3	dmol3	NOUN
eurjchem-2297	42	31	module	module	NOUN
eurjchem-2297	42	32	with	with	ADP
eurjchem-2297	42	33	the	the	DET
eurjchem-2297	42	34	periodic	periodic	ADJ
eurjchem-2297	42	35	dft	dft	NOUN
eurjchem-2297	42	36	approach	approach	NOUN
eurjchem-2297	42	37	.	.	PUNCT
eurjchem-2297	43	1	2	2	X
eurjchem-2297	43	2	.	.	X
eurjchem-2297	43	3	computational	computational	ADJ
eurjchem-2297	43	4	methods	method	NOUN
eurjchem-2297	43	5	2.1	2.1	NUM
eurjchem-2297	43	6	.	.	PUNCT
eurjchem-2297	44	1	electronic	electronic	ADJ
eurjchem-2297	44	2	structures	structure	NOUN
eurjchem-2297	44	3	of	of	ADP
eurjchem-2297	44	4	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	44	5	a	a	DET
eurjchem-2297	44	6	total	total	NOUN
eurjchem-2297	44	7	of	of	ADP
eurjchem-2297	44	8	64	64	NUM
eurjchem-2297	44	9	atoms	atom	NOUN
eurjchem-2297	44	10	of	of	ADP
eurjchem-2297	44	11	the	the	DET
eurjchem-2297	44	12	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	44	13	crystal	crystal	PROPN
eurjchem-2297	44	14	was	be	AUX
eurjchem-2297	44	15	optimized	optimize	VERB
eurjchem-2297	44	16	using	use	VERB
eurjchem-2297	44	17	a	a	DET
eurjchem-2297	44	18	universal	universal	ADJ
eurjchem-2297	44	19	force	force	NOUN
eurjchem-2297	44	20	field	field	NOUN
eurjchem-2297	44	21	(	(	PUNCT
eurjchem-2297	44	22	uff	uff	PROPN
eurjchem-2297	44	23	)	)	PUNCT
eurjchem-2297	44	24	as	as	ADP
eurjchem-2297	44	25	a	a	DET
eurjchem-2297	44	26	molecular	molecular	ADJ
eurjchem-2297	44	27	mechanics	mechanic	NOUN
eurjchem-2297	44	28	(	(	PUNCT
eurjchem-2297	44	29	mm	mm	NOUN
eurjchem-2297	44	30	)	)	PUNCT
eurjchem-2297	44	31	tool	tool	NOUN
eurjchem-2297	44	32	of	of	ADP
eurjchem-2297	44	33	a	a	DET
eurjchem-2297	44	34	forcite	forcite	ADJ
eurjchem-2297	44	35	module	module	NOUN
eurjchem-2297	44	36	implemented	implement	VERB
eurjchem-2297	44	37	in	in	ADP
eurjchem-2297	44	38	a	a	DET
eurjchem-2297	44	39	biovia	biovia	NOUN
eurjchem-2297	44	40	material	material	NOUN
eurjchem-2297	44	41	studio	studio	NOUN
eurjchem-2297	44	42	2017	2017	NUM
eurjchem-2297	44	43	package	package	NOUN
eurjchem-2297	44	44	to	to	PART
eurjchem-2297	44	45	achieve	achieve	VERB
eurjchem-2297	44	46	stable	stable	ADJ
eurjchem-2297	44	47	ground	ground	NOUN
eurjchem-2297	44	48	state	state	NOUN
eurjchem-2297	44	49	parameters	parameter	NOUN
eurjchem-2297	44	50	[	[	X
eurjchem-2297	44	51	13	13	NUM
eurjchem-2297	44	52	]	]	PUNCT
eurjchem-2297	44	53	.	.	PUNCT
eurjchem-2297	45	1	during	during	ADP
eurjchem-2297	45	2	this	this	DET
eurjchem-2297	45	3	process	process	NOUN
eurjchem-2297	45	4	,	,	PUNCT
eurjchem-2297	45	5	the	the	DET
eurjchem-2297	45	6	nitrate	nitrate	NOUN
eurjchem-2297	45	7	groups	group	NOUN
eurjchem-2297	45	8	were	be	AUX
eurjchem-2297	45	9	held	hold	VERB
eurjchem-2297	45	10	rigid	rigid	ADJ
eurjchem-2297	45	11	while	while	SCONJ
eurjchem-2297	45	12	the	the	DET
eurjchem-2297	45	13	framework	framework	NOUN
eurjchem-2297	45	14	atoms	atom	NOUN
eurjchem-2297	45	15	were	be	AUX
eurjchem-2297	45	16	allowed	allow	VERB
eurjchem-2297	45	17	to	to	PART
eurjchem-2297	45	18	relax	relax	VERB
eurjchem-2297	45	19	.	.	PUNCT
eurjchem-2297	46	1	the	the	DET
eurjchem-2297	46	2	convergence	convergence	NOUN
eurjchem-2297	46	3	tolerances	tolerance	NOUN
eurjchem-2297	46	4	were	be	AUX
eurjchem-2297	46	5	1×10	1×10	NUM
eurjchem-2297	46	6	-	-	SYM
eurjchem-2297	46	7	5	5	NUM
eurjchem-2297	46	8	kcal	kcal	NOUN
eurjchem-2297	46	9	/	/	SYM
eurjchem-2297	46	10	mol	mol	NOUN
eurjchem-2297	46	11	for	for	ADP
eurjchem-2297	46	12	the	the	DET
eurjchem-2297	46	13	total	total	ADJ
eurjchem-2297	46	14	energy	energy	NOUN
eurjchem-2297	46	15	,	,	PUNCT
eurjchem-2297	46	16	1×10	1×10	NUM
eurjchem-2297	46	17	-	-	SYM
eurjchem-2297	46	18	3	3	NUM
eurjchem-2297	46	19	kcal	kcal	NOUN
eurjchem-2297	46	20	/	/	SYM
eurjchem-2297	46	21	mol	mol	PROPN
eurjchem-2297	46	22	/	/	SYM
eurjchem-2297	46	23	å	å	PROPN
eurjchem-2297	46	24	for	for	ADP
eurjchem-2297	46	25	the	the	DET
eurjchem-2297	46	26	force	force	NOUN
eurjchem-2297	46	27	between	between	ADP
eurjchem-2297	46	28	the	the	DET
eurjchem-2297	46	29	atoms	atom	NOUN
eurjchem-2297	46	30	and	and	CCONJ
eurjchem-2297	46	31	1×10	1×10	NUM
eurjchem-2297	46	32	-	-	SYM
eurjchem-2297	46	33	5	5	NUM
eurjchem-2297	46	34	å	å	NOUN
eurjchem-2297	46	35	for	for	ADP
eurjchem-2297	46	36	the	the	DET
eurjchem-2297	46	37	maximum	maximum	ADJ
eurjchem-2297	46	38	displacement	displacement	NOUN
eurjchem-2297	46	39	.	.	PUNCT
eurjchem-2297	47	1	to	to	PART
eurjchem-2297	47	2	gain	gain	VERB
eurjchem-2297	47	3	the	the	DET
eurjchem-2297	47	4	best	good	ADJ
eurjchem-2297	47	5	understanding	understanding	NOUN
eurjchem-2297	47	6	,	,	PUNCT
eurjchem-2297	47	7	the	the	DET
eurjchem-2297	47	8	calculations	calculation	NOUN
eurjchem-2297	47	9	were	be	AUX
eurjchem-2297	47	10	carried	carry	VERB
eurjchem-2297	47	11	out	out	ADP
eurjchem-2297	47	12	with	with	ADP
eurjchem-2297	47	13	respect	respect	NOUN
eurjchem-2297	47	14	to	to	ADP
eurjchem-2297	47	15	the	the	DET
eurjchem-2297	47	16	experimental	experimental	ADJ
eurjchem-2297	47	17	lattice	lattice	PROPN
eurjchem-2297	47	18	parameters	parameter	NOUN
eurjchem-2297	47	19	[	[	X
eurjchem-2297	47	20	7	7	NUM
eurjchem-2297	47	21	]	]	PUNCT
eurjchem-2297	47	22	.	.	PUNCT
eurjchem-2297	48	1	in	in	ADP
eurjchem-2297	48	2	detail	detail	NOUN
eurjchem-2297	48	3	,	,	PUNCT
eurjchem-2297	48	4	the	the	DET
eurjchem-2297	48	5	band	band	NOUN
eurjchem-2297	48	6	gap	gap	NOUN
eurjchem-2297	48	7	value	value	NOUN
eurjchem-2297	48	8	was	be	AUX
eurjchem-2297	48	9	first	first	ADV
eurjchem-2297	48	10	evaluated	evaluate	VERB
eurjchem-2297	48	11	using	use	VERB
eurjchem-2297	48	12	the	the	DET
eurjchem-2297	48	13	generalized	generalized	ADJ
eurjchem-2297	48	14	gradient	gradient	NOUN
eurjchem-2297	48	15	approximation	approximation	NOUN
eurjchem-2297	48	16	with	with	ADP
eurjchem-2297	48	17	different	different	ADJ
eurjchem-2297	48	18	exchange	exchange	NOUN
eurjchem-2297	48	19	correlation	correlation	NOUN
eurjchem-2297	48	20	functionals	functional	NOUN
eurjchem-2297	48	21	of	of	ADP
eurjchem-2297	48	22	perdew	perdew	NOUN
eurjchem-2297	48	23	,	,	PUNCT
eurjchem-2297	48	24	burke	burke	NOUN
eurjchem-2297	48	25	and	and	CCONJ
eurjchem-2297	48	26	ernzerhof	ernzerhof	NOUN
eurjchem-2297	48	27	(	(	PUNCT
eurjchem-2297	48	28	pbe	pbe	PROPN
eurjchem-2297	48	29	)	)	PUNCT
eurjchem-2297	48	30	,	,	PUNCT
eurjchem-2297	48	31	hamprecht	hamprecht	NOUN
eurjchem-2297	48	32	-	-	PUNCT
eurjchem-2297	48	33	cohentozer	cohentozer	NOUN
eurjchem-2297	48	34	-	-	PUNCT
eurjchem-2297	48	35	handy	handy	ADJ
eurjchem-2297	48	36	(	(	PUNCT
eurjchem-2297	48	37	hcth/407	hcth/407	NOUN
eurjchem-2297	48	38	)	)	PUNCT
eurjchem-2297	48	39	becke	becke	PROPN
eurjchem-2297	48	40	-	-	PUNCT
eurjchem-2297	48	41	lee	lee	PROPN
eurjchem-2297	48	42	-	-	PUNCT
eurjchem-2297	48	43	yang	yang	PROPN
eurjchem-2297	48	44	-	-	PUNCT
eurjchem-2297	48	45	parr	parr	PROPN
eurjchem-2297	48	46	(	(	PUNCT
eurjchem-2297	48	47	blyp	blyp	NOUN
eurjchem-2297	48	48	)	)	PUNCT
eurjchem-2297	48	49	in	in	ADP
eurjchem-2297	48	50	the	the	DET
eurjchem-2297	48	51	dmol3	dmol3	NOUN
eurjchem-2297	48	52	module	module	NOUN
eurjchem-2297	48	53	[	[	X
eurjchem-2297	48	54	14,15	14,15	NUM
eurjchem-2297	48	55	]	]	PUNCT
eurjchem-2297	48	56	.	.	PUNCT
eurjchem-2297	49	1	the	the	DET
eurjchem-2297	49	2	optimal	optimal	ADJ
eurjchem-2297	49	3	functional	functional	NOUN
eurjchem-2297	49	4	was	be	AUX
eurjchem-2297	49	5	then	then	ADV
eurjchem-2297	49	6	examined	examine	VERB
eurjchem-2297	49	7	at	at	ADP
eurjchem-2297	49	8	different	different	ADJ
eurjchem-2297	49	9	monkhorst	monkhorst	NOUN
eurjchem-2297	49	10	-	-	PUNCT
eurjchem-2297	49	11	pack	pack	NOUN
eurjchem-2297	49	12	grids	grid	NOUN
eurjchem-2297	49	13	of	of	ADP
eurjchem-2297	49	14	1×1×1	1×1×1	NUM
eurjchem-2297	49	15	,	,	PUNCT
eurjchem-2297	49	16	2×1×3	2×1×3	NUM
eurjchem-2297	49	17	,	,	PUNCT
eurjchem-2297	49	18	2×1×4	2×1×4	NUM
eurjchem-2297	49	19	,	,	PUNCT
eurjchem-2297	49	20	and	and	CCONJ
eurjchem-2297	49	21	3×1×5	3×1×5	NUM
eurjchem-2297	49	22	to	to	PART
eurjchem-2297	49	23	determine	determine	VERB
eurjchem-2297	49	24	the	the	DET
eurjchem-2297	49	25	impact	impact	NOUN
eurjchem-2297	49	26	of	of	ADP
eurjchem-2297	49	27	the	the	DET
eurjchem-2297	49	28	brillouin	brillouin	NOUN
eurjchem-2297	49	29	zone	zone	NOUN
eurjchem-2297	49	30	size	size	NOUN
eurjchem-2297	49	31	.	.	PUNCT
eurjchem-2297	50	1	the	the	DET
eurjchem-2297	50	2	electrons	electron	NOUN
eurjchem-2297	50	3	were	be	AUX
eurjchem-2297	50	4	treated	treat	VERB
eurjchem-2297	50	5	using	use	VERB
eurjchem-2297	50	6	a	a	DET
eurjchem-2297	50	7	dnd	dnd	NOUN
eurjchem-2297	50	8	4.4	4.4	NUM
eurjchem-2297	50	9	basis	basis	NOUN
eurjchem-2297	50	10	set	set	NOUN
eurjchem-2297	50	11	and	and	CCONJ
eurjchem-2297	50	12	the	the	DET
eurjchem-2297	50	13	effective	effective	ADJ
eurjchem-2297	50	14	core	core	NOUN
eurjchem-2297	50	15	potential	potential	NOUN
eurjchem-2297	50	16	(	(	PUNCT
eurjchem-2297	50	17	ecp	ecp	NOUN
eurjchem-2297	50	18	)	)	PUNCT
eurjchem-2297	50	19	approach	approach	NOUN
eurjchem-2297	50	20	.	.	PUNCT
eurjchem-2297	51	1	finally	finally	ADV
eurjchem-2297	51	2	,	,	PUNCT
eurjchem-2297	51	3	the	the	DET
eurjchem-2297	51	4	electronic	electronic	ADJ
eurjchem-2297	51	5	band	band	NOUN
eurjchem-2297	51	6	structures	structure	NOUN
eurjchem-2297	51	7	and	and	CCONJ
eurjchem-2297	51	8	partial	partial	ADJ
eurjchem-2297	51	9	density	density	NOUN
eurjchem-2297	51	10	of	of	ADP
eurjchem-2297	51	11	states	state	NOUN
eurjchem-2297	51	12	were	be	AUX
eurjchem-2297	51	13	calculated	calculate	VERB
eurjchem-2297	51	14	for	for	ADP
eurjchem-2297	51	15	the	the	DET
eurjchem-2297	51	16	optimized	optimize	VERB
eurjchem-2297	51	17	and	and	CCONJ
eurjchem-2297	51	18	unoptimized	unoptimized	ADJ
eurjchem-2297	51	19	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	51	20	structures	structure	NOUN
eurjchem-2297	51	21	using	use	VERB
eurjchem-2297	51	22	the	the	DET
eurjchem-2297	51	23	optimal	optimal	ADJ
eurjchem-2297	51	24	functional	functional	ADJ
eurjchem-2297	51	25	and	and	CCONJ
eurjchem-2297	51	26	k	k	ADJ
eurjchem-2297	51	27	-	-	PUNCT
eurjchem-2297	51	28	point	point	NOUN
eurjchem-2297	51	29	grid	grid	NOUN
eurjchem-2297	51	30	.	.	PUNCT
eurjchem-2297	52	1	to	to	PART
eurjchem-2297	52	2	verify	verify	VERB
eurjchem-2297	52	3	the	the	DET
eurjchem-2297	52	4	computational	computational	ADJ
eurjchem-2297	52	5	method	method	NOUN
eurjchem-2297	52	6	,	,	PUNCT
eurjchem-2297	52	7	the	the	DET
eurjchem-2297	52	8	uv	uv	NOUN
eurjchem-2297	52	9	-	-	PUNCT
eurjchem-2297	52	10	vis	vis	X
eurjchem-2297	52	11	diffuse	diffuse	NOUN
eurjchem-2297	52	12	reflectance	reflectance	NOUN
eurjchem-2297	52	13	spectrum	spectrum	NOUN
eurjchem-2297	52	14	(	(	PUNCT
eurjchem-2297	52	15	drs	drs	PROPN
eurjchem-2297	52	16	)	)	PUNCT
eurjchem-2297	52	17	of	of	ADP
eurjchem-2297	52	18	the	the	DET
eurjchem-2297	52	19	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	52	20	sample	sample	NOUN
eurjchem-2297	52	21	was	be	AUX
eurjchem-2297	52	22	recorded	record	VERB
eurjchem-2297	52	23	using	use	VERB
eurjchem-2297	52	24	a	a	DET
eurjchem-2297	52	25	perkin	perkin	PROPN
eurjchem-2297	52	26	elmer	elmer	PROPN
eurjchem-2297	52	27	lambda	lambda	PROPN
eurjchem-2297	52	28	35	35	NUM
eurjchem-2297	52	29	uv	uv	NOUN
eurjchem-2297	52	30	-	-	PUNCT
eurjchem-2297	52	31	vis	vis	X
eurjchem-2297	52	32	spectrophotometer	spectrophotometer	NOUN
eurjchem-2297	52	33	in	in	ADP
eurjchem-2297	52	34	the	the	DET
eurjchem-2297	52	35	wavelength	wavelength	NOUN
eurjchem-2297	52	36	range	range	NOUN
eurjchem-2297	52	37	of	of	ADP
eurjchem-2297	52	38	200	200	NUM
eurjchem-2297	52	39	-	-	SYM
eurjchem-2297	52	40	800	800	NUM
eurjchem-2297	52	41	nm	nm	NOUN
eurjchem-2297	52	42	.	.	PUNCT
eurjchem-2297	53	1	2.2	2.2	NUM
eurjchem-2297	53	2	.	.	PUNCT
eurjchem-2297	54	1	adsorption	adsorption	NOUN
eurjchem-2297	54	2	studies	study	NOUN
eurjchem-2297	54	3	the	the	DET
eurjchem-2297	54	4	adsorption	adsorption	NOUN
eurjchem-2297	54	5	study	study	NOUN
eurjchem-2297	54	6	was	be	AUX
eurjchem-2297	54	7	carried	carry	VERB
eurjchem-2297	54	8	out	out	ADP
eurjchem-2297	54	9	with	with	ADP
eurjchem-2297	54	10	the	the	DET
eurjchem-2297	54	11	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	54	12	unit	unit	NOUN
eurjchem-2297	54	13	cell	cell	NOUN
eurjchem-2297	54	14	at	at	ADP
eurjchem-2297	54	15	the	the	DET
eurjchem-2297	54	16	experimental	experimental	ADJ
eurjchem-2297	54	17	lattice	lattice	PROPN
eurjchem-2297	54	18	parameters	parameter	NOUN
eurjchem-2297	54	19	,	,	PUNCT
eurjchem-2297	54	20	which	which	PRON
eurjchem-2297	54	21	has	have	VERB
eurjchem-2297	54	22	the	the	DET
eurjchem-2297	54	23	same	same	ADJ
eurjchem-2297	54	24	experimental	experimental	ADJ
eurjchem-2297	54	25	uv	uv	NOUN
eurjchem-2297	54	26	-	-	PUNCT
eurjchem-2297	54	27	vis	vis	X
eurjchem-2297	54	28	band	band	NOUN
eurjchem-2297	54	29	gap	gap	NOUN
eurjchem-2297	54	30	.	.	PUNCT
eurjchem-2297	55	1	to	to	PART
eurjchem-2297	55	2	do	do	VERB
eurjchem-2297	55	3	that	that	PRON
eurjchem-2297	55	4	,	,	PUNCT
eurjchem-2297	55	5	methyl	methyl	PROPN
eurjchem-2297	55	6	orange	orange	PROPN
eurjchem-2297	55	7	dyes	dyes	PROPN
eurjchem-2297	55	8	(	(	PUNCT
eurjchem-2297	55	9	mo	mo	NOUN
eurjchem-2297	55	10	)	)	PUNCT
eurjchem-2297	55	11	in	in	ADP
eurjchem-2297	55	12	the	the	DET
eurjchem-2297	55	13	structures	structure	NOUN
eurjchem-2297	55	14	of	of	ADP
eurjchem-2297	55	15	mo_h	mo_h	NUM
eurjchem-2297	55	16	,	,	PUNCT
eurjchem-2297	55	17	mo_na	mo_na	ADJ
eurjchem-2297	55	18	,	,	PUNCT
eurjchem-2297	55	19	and	and	CCONJ
eurjchem-2297	55	20	mo_zwitterion	mo_zwitterion	NOUN
eurjchem-2297	55	21	are	be	AUX
eurjchem-2297	55	22	first	first	ADV
eurjchem-2297	55	23	relaxed	relax	VERB
eurjchem-2297	55	24	in	in	ADP
eurjchem-2297	55	25	the	the	DET
eurjchem-2297	55	26	dmol3	dmol3	NOUN
eurjchem-2297	55	27	module	module	NOUN
eurjchem-2297	55	28	using	use	VERB
eurjchem-2297	55	29	the	the	DET
eurjchem-2297	55	30	all	all	DET
eurjchem-2297	55	31	-	-	PUNCT
eurjchem-2297	55	32	electrons	electron	NOUN
eurjchem-2297	55	33	approach	approach	NOUN
eurjchem-2297	55	34	at	at	ADP
eurjchem-2297	55	35	the	the	DET
eurjchem-2297	55	36	gga	gga	PROPN
eurjchem-2297	55	37	/	/	SYM
eurjchem-2297	55	38	hcth	hcth	NOUN
eurjchem-2297	55	39	level	level	NOUN
eurjchem-2297	55	40	of	of	ADP
eurjchem-2297	55	41	theory	theory	NOUN
eurjchem-2297	55	42	.	.	PUNCT
eurjchem-2297	56	1	the	the	DET
eurjchem-2297	56	2	self	self	NOUN
eurjchem-2297	56	3	-	-	PUNCT
eurjchem-2297	56	4	consistent	consistent	ADJ
eurjchem-2297	56	5	field	field	NOUN
eurjchem-2297	56	6	convergence	convergence	NOUN
eurjchem-2297	56	7	criteria	criterion	NOUN
eurjchem-2297	56	8	of	of	ADP
eurjchem-2297	56	9	iteration	iteration	NOUN
eurjchem-2297	56	10	processes	process	NOUN
eurjchem-2297	56	11	are	be	AUX
eurjchem-2297	56	12	1×10	1×10	NUM
eurjchem-2297	56	13	-	-	SYM
eurjchem-2297	56	14	5	5	NUM
eurjchem-2297	56	15	ha	ha	NOUN
eurjchem-2297	56	16	.	.	PUNCT
eurjchem-2297	57	1	secondly	secondly	ADV
eurjchem-2297	57	2	,	,	PUNCT
eurjchem-2297	57	3	the	the	DET
eurjchem-2297	57	4	relaxed	relaxed	ADJ
eurjchem-2297	57	5	mo	mo	PROPN
eurjchem-2297	57	6	molecules	molecule	NOUN
eurjchem-2297	57	7	were	be	AUX
eurjchem-2297	57	8	copied	copy	VERB
eurjchem-2297	57	9	on	on	ADP
eurjchem-2297	57	10	the	the	DET
eurjchem-2297	57	11	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	57	12	unit	unit	NOUN
eurjchem-2297	57	13	cell	cell	NOUN
eurjchem-2297	57	14	.	.	PUNCT
eurjchem-2297	58	1	interestingly	interestingly	ADV
eurjchem-2297	58	2	,	,	PUNCT
eurjchem-2297	58	3	the	the	DET
eurjchem-2297	58	4	material	material	NOUN
eurjchem-2297	58	5	studio	studio	NOUN
eurjchem-2297	58	6	program	program	NOUN
eurjchem-2297	58	7	copied	copy	VERB
eurjchem-2297	58	8	four	four	NUM
eurjchem-2297	58	9	mo	mo	ADJ
eurjchem-2297	58	10	relaxed	relaxed	ADJ
eurjchem-2297	58	11	molecules	molecule	NOUN
eurjchem-2297	58	12	,	,	PUNCT
eurjchem-2297	58	13	which	which	PRON
eurjchem-2297	58	14	are	be	AUX
eurjchem-2297	58	15	consistent	consistent	ADJ
eurjchem-2297	58	16	with	with	ADP
eurjchem-2297	58	17	the	the	DET
eurjchem-2297	58	18	number	number	NOUN
eurjchem-2297	58	19	of	of	ADP
eurjchem-2297	58	20	bi5o7no3	bi5o7no3	ADJ
eurjchem-2297	58	21	molecules	molecule	NOUN
eurjchem-2297	58	22	in	in	ADP
eurjchem-2297	58	23	each	each	DET
eurjchem-2297	58	24	unit	unit	NOUN
eurjchem-2297	58	25	cell	cell	NOUN
eurjchem-2297	58	26	.	.	PUNCT
eurjchem-2297	59	1	the	the	DET
eurjchem-2297	59	2	material	material	PROPN
eurjchem-2297	59	3	studio	studio	NOUN
eurjchem-2297	59	4	program	program	NOUN
eurjchem-2297	59	5	automatically	automatically	ADV
eurjchem-2297	59	6	controlled	control	VERB
eurjchem-2297	59	7	the	the	DET
eurjchem-2297	59	8	position	position	NOUN
eurjchem-2297	59	9	of	of	ADP
eurjchem-2297	59	10	the	the	DET
eurjchem-2297	59	11	added	add	VERB
eurjchem-2297	59	12	molecules	molecule	NOUN
eurjchem-2297	59	13	.	.	PUNCT
eurjchem-2297	60	1	due	due	ADP
eurjchem-2297	60	2	to	to	ADP
eurjchem-2297	60	3	the	the	DET
eurjchem-2297	60	4	prohibitive	prohibitive	ADJ
eurjchem-2297	60	5	cost	cost	NOUN
eurjchem-2297	60	6	of	of	ADP
eurjchem-2297	60	7	the	the	DET
eurjchem-2297	60	8	calculations	calculation	NOUN
eurjchem-2297	60	9	,	,	PUNCT
eurjchem-2297	60	10	memory	memory	NOUN
eurjchem-2297	60	11	and	and	CCONJ
eurjchem-2297	60	12	disk	disk	NOUN
eurjchem-2297	60	13	storage	storage	NOUN
eurjchem-2297	60	14	requirements	requirement	NOUN
eurjchem-2297	60	15	,	,	PUNCT
eurjchem-2297	60	16	only	only	ADV
eurjchem-2297	60	17	single	single	ADJ
eurjchem-2297	60	18	point	point	NOUN
eurjchem-2297	60	19	energy	energy	NOUN
eurjchem-2297	60	20	calculations	calculation	NOUN
eurjchem-2297	60	21	with	with	ADP
eurjchem-2297	60	22	effective	effective	ADJ
eurjchem-2297	60	23	core	core	NOUN
eurjchem-2297	60	24	potential	potential	NOUN
eurjchem-2297	60	25	(	(	PUNCT
eurjchem-2297	60	26	ecp	ecp	NOUN
eurjchem-2297	60	27	)	)	PUNCT
eurjchem-2297	60	28	at	at	ADP
eurjchem-2297	60	29	the	the	DET
eurjchem-2297	60	30	gga	gga	PROPN
eurjchem-2297	60	31	/	/	SYM
eurjchem-2297	60	32	hcth	hcth	NOUN
eurjchem-2297	60	33	level	level	NOUN
eurjchem-2297	60	34	of	of	ADP
eurjchem-2297	60	35	theory	theory	NOUN
eurjchem-2297	60	36	were	be	AUX
eurjchem-2297	60	37	conducted	conduct	VERB
eurjchem-2297	60	38	for	for	ADP
eurjchem-2297	60	39	adsorption	adsorption	NOUN
eurjchem-2297	60	40	systems	system	NOUN
eurjchem-2297	60	41	.	.	PUNCT
eurjchem-2297	61	1	finally	finally	ADV
eurjchem-2297	61	2	,	,	PUNCT
eurjchem-2297	61	3	frontier	frontier	NOUN
eurjchem-2297	61	4	molecular	molecular	ADJ
eurjchem-2297	61	5	orbitals	orbital	NOUN
eurjchem-2297	61	6	and	and	CCONJ
eurjchem-2297	61	7	electrostatic	electrostatic	ADJ
eurjchem-2297	61	8	potential	potential	ADJ
eurjchem-2297	61	9	surface	surface	NOUN
eurjchem-2297	61	10	maps	map	NOUN
eurjchem-2297	61	11	were	be	AUX
eurjchem-2297	61	12	acquired	acquire	VERB
eurjchem-2297	61	13	to	to	PART
eurjchem-2297	61	14	investigate	investigate	VERB
eurjchem-2297	61	15	plausible	plausible	ADJ
eurjchem-2297	61	16	adsorption	adsorption	NOUN
eurjchem-2297	61	17	sites	site	NOUN
eurjchem-2297	61	18	.	.	PUNCT
eurjchem-2297	62	1	2.3	2.3	NUM
eurjchem-2297	62	2	.	.	PUNCT
eurjchem-2297	63	1	theoretical	theoretical	ADJ
eurjchem-2297	63	2	background	background	NOUN
eurjchem-2297	63	3	in	in	ADP
eurjchem-2297	63	4	modern	modern	ADJ
eurjchem-2297	63	5	quantum	quantum	ADJ
eurjchem-2297	63	6	chemistry	chemistry	NOUN
eurjchem-2297	63	7	,	,	PUNCT
eurjchem-2297	63	8	the	the	DET
eurjchem-2297	63	9	solving	solving	NOUN
eurjchem-2297	63	10	of	of	ADP
eurjchem-2297	63	11	the	the	DET
eurjchem-2297	63	12	schrödinger	schrödinger	ADJ
eurjchem-2297	63	13	wave	wave	NOUN
eurjchem-2297	63	14	function	function	NOUN
eurjchem-2297	63	15	relies	rely	VERB
eurjchem-2297	63	16	on	on	ADP
eurjchem-2297	63	17	the	the	DET
eurjchem-2297	63	18	electron	electron	NOUN
eurjchem-2297	63	19	hamiltonian	hamiltonian	NOUN
eurjchem-2297	63	20	(	(	PUNCT
eurjchem-2297	63	21	𝐻𝐻	𝐻𝐻	PROPN
eurjchem-2297	63	22	�	�	PROPN
eurjchem-2297	63	23	)	)	PUNCT
eurjchem-2297	64	1	[	[	X
eurjchem-2297	64	2	16	16	NUM
eurjchem-2297	64	3	]	]	PUNCT
eurjchem-2297	64	4	that	that	PRON
eurjchem-2297	64	5	is	be	AUX
eurjchem-2297	64	6	given	give	VERB
eurjchem-2297	64	7	by	by	ADP
eurjchem-2297	64	8	the	the	DET
eurjchem-2297	64	9	equation	equation	NOUN
eurjchem-2297	64	10	(	(	PUNCT
eurjchem-2297	64	11	1	1	NUM
eurjchem-2297	64	12	)	)	PUNCT
eurjchem-2297	64	13	,	,	PUNCT
eurjchem-2297	64	14	𝐻𝐻	𝐻𝐻	PROPN
eurjchem-2297	64	15	�	�	PROPN
eurjchem-2297	64	16	=	=	SYM
eurjchem-2297	64	17	𝑇𝑇	𝑇𝑇	PROPN
eurjchem-2297	64	18	�	�	PROPN
eurjchem-2297	64	19	+	+	CCONJ
eurjchem-2297	64	20	𝑉𝑉	𝑉𝑉	PROPN
eurjchem-2297	64	21	�	�	NOUN
eurjchem-2297	64	22	𝑒𝑒𝑒𝑒	𝑒𝑒𝑒𝑒	VERB
eurjchem-2297	64	23	+	+	CCONJ
eurjchem-2297	64	24	∑	∑	PROPN
eurjchem-2297	64	25	𝑣𝑣(𝑟𝑟)𝑁𝑁	𝑣𝑣(𝑟𝑟)𝑁𝑁	NUM
eurjchem-2297	64	26	𝑖𝑖=1	𝑖𝑖=1	PROPN
eurjchem-2297	64	27	(	(	PUNCT
eurjchem-2297	64	28	1	1	X
eurjchem-2297	64	29	)	)	PUNCT
eurjchem-2297	64	30	where	where	SCONJ
eurjchem-2297	64	31	𝑣𝑣(𝑟𝑟	𝑣𝑣(𝑟𝑟	PROPN
eurjchem-2297	64	32	)	)	PUNCT
eurjchem-2297	64	33	is	be	AUX
eurjchem-2297	64	34	the	the	DET
eurjchem-2297	64	35	electron	electron	NOUN
eurjchem-2297	64	36	-	-	PUNCT
eurjchem-2297	64	37	nuclear	nuclear	ADJ
eurjchem-2297	64	38	attraction	attraction	NOUN
eurjchem-2297	64	39	potential	potential	NOUN
eurjchem-2297	64	40	,	,	PUNCT
eurjchem-2297	64	41	𝑇𝑇	𝑇𝑇	PROPN
eurjchem-2297	64	42	�	�	PROPN
eurjchem-2297	64	43	is	be	AUX
eurjchem-2297	64	44	the	the	DET
eurjchem-2297	64	45	kinetic	kinetic	ADJ
eurjchem-2297	64	46	energy	energy	NOUN
eurjchem-2297	64	47	operator	operator	NOUN
eurjchem-2297	64	48	and	and	CCONJ
eurjchem-2297	64	49	𝑉𝑉	𝑉𝑉	PROPN
eurjchem-2297	64	50	�	�	PROPN
eurjchem-2297	64	51	𝑒𝑒𝑒𝑒	𝑒𝑒𝑒𝑒	NOUN
eurjchem-2297	64	52	is	be	AUX
eurjchem-2297	64	53	the	the	DET
eurjchem-2297	64	54	electron	electron	NOUN
eurjchem-2297	64	55	-	-	PUNCT
eurjchem-2297	64	56	electron	electron	NOUN
eurjchem-2297	64	57	repulsion	repulsion	NOUN
eurjchem-2297	64	58	operator	operator	NOUN
eurjchem-2297	64	59	.	.	PUNCT
eurjchem-2297	65	1	this	this	DET
eurjchem-2297	65	2	hamiltonian	hamiltonian	NOUN
eurjchem-2297	65	3	can	can	AUX
eurjchem-2297	65	4	only	only	ADV
eurjchem-2297	65	5	be	be	AUX
eurjchem-2297	65	6	obtained	obtain	VERB
eurjchem-2297	65	7	for	for	ADP
eurjchem-2297	65	8	very	very	ADV
eurjchem-2297	65	9	small	small	ADJ
eurjchem-2297	65	10	systems	system	NOUN
eurjchem-2297	65	11	.	.	PUNCT
eurjchem-2297	66	1	thus	thus	ADV
eurjchem-2297	66	2	,	,	PUNCT
eurjchem-2297	66	3	hohenberg	hohenberg	PROPN
eurjchem-2297	66	4	-	-	PUNCT
eurjchem-2297	66	5	kohn	kohn	PROPN
eurjchem-2297	66	6	-	-	PUNCT
eurjchem-2297	66	7	sham	sham	PROPN
eurjchem-2297	66	8	density	density	NOUN
eurjchem-2297	66	9	functional	functional	ADJ
eurjchem-2297	66	10	theory	theory	NOUN
eurjchem-2297	66	11	was	be	AUX
eurjchem-2297	66	12	suggested	suggest	VERB
eurjchem-2297	66	13	as	as	ADP
eurjchem-2297	66	14	an	an	DET
eurjchem-2297	66	15	alternative	alternative	ADJ
eurjchem-2297	66	16	way	way	NOUN
eurjchem-2297	66	17	to	to	PART
eurjchem-2297	66	18	solve	solve	VERB
eurjchem-2297	66	19	the	the	DET
eurjchem-2297	66	20	schrödinger	schrödinger	ADJ
eurjchem-2297	66	21	equation	equation	NOUN
eurjchem-2297	66	22	.	.	PUNCT
eurjchem-2297	67	1	in	in	ADP
eurjchem-2297	67	2	this	this	DET
eurjchem-2297	67	3	approach	approach	NOUN
eurjchem-2297	67	4	,	,	PUNCT
eurjchem-2297	67	5	the	the	DET
eurjchem-2297	67	6	ground	ground	NOUN
eurjchem-2297	67	7	-	-	PUNCT
eurjchem-2297	67	8	state	state	NOUN
eurjchem-2297	67	9	energy	energy	NOUN
eurjchem-2297	67	10	is	be	AUX
eurjchem-2297	67	11	approximated	approximate	VERB
eurjchem-2297	67	12	as	as	ADP
eurjchem-2297	67	13	a	a	DET
eurjchem-2297	67	14	function	function	NOUN
eurjchem-2297	67	15	of	of	ADP
eurjchem-2297	67	16	a	a	DET
eurjchem-2297	67	17	non	non	ADJ
eurjchem-2297	67	18	-	-	ADJ
eurjchem-2297	67	19	interacting	interacting	ADJ
eurjchem-2297	67	20	collection	collection	NOUN
eurjchem-2297	67	21	of	of	ADP
eurjchem-2297	67	22	electrons	electron	NOUN
eurjchem-2297	67	23	enclosed	enclose	VERB
eurjchem-2297	67	24	in	in	ADP
eurjchem-2297	67	25	a	a	DET
eurjchem-2297	67	26	box	box	NOUN
eurjchem-2297	67	27	that	that	PRON
eurjchem-2297	67	28	is	be	AUX
eurjchem-2297	67	29	influenced	influence	VERB
eurjchem-2297	67	30	by	by	ADP
eurjchem-2297	67	31	an	an	DET
eurjchem-2297	67	32	external	external	ADJ
eurjchem-2297	67	33	potential	potential	ADJ
eurjchem-2297	67	34	𝑣𝑣(𝑟𝑟	𝑣𝑣(𝑟𝑟	PROPN
eurjchem-2297	67	35	)	)	PUNCT
eurjchem-2297	67	36	.	.	PUNCT
eurjchem-2297	68	1	for	for	ADP
eurjchem-2297	68	2	a	a	DET
eurjchem-2297	68	3	given	give	VERB
eurjchem-2297	68	4	𝑣𝑣(𝑟𝑟	𝑣𝑣(𝑟𝑟	PROPN
eurjchem-2297	68	5	)	)	PUNCT
eurjchem-2297	68	6	,	,	PUNCT
eurjchem-2297	68	7	the	the	DET
eurjchem-2297	68	8	ground	ground	NOUN
eurjchem-2297	68	9	state	state	NOUN
eurjchem-2297	68	10	energy	energy	NOUN
eurjchem-2297	68	11	𝐸𝐸𝐺𝐺𝐺𝐺	𝐸𝐸𝐺𝐺𝐺𝐺	PROPN
eurjchem-2297	68	12	can	can	AUX
eurjchem-2297	68	13	be	be	AUX
eurjchem-2297	68	14	obtained	obtain	VERB
eurjchem-2297	68	15	by	by	ADP
eurjchem-2297	68	16	minimizing	minimize	VERB
eurjchem-2297	68	17	the	the	DET
eurjchem-2297	68	18	electron	electron	NOUN
eurjchem-2297	68	19	density	density	NOUN
eurjchem-2297	68	20	using	use	VERB
eurjchem-2297	68	21	a	a	DET
eurjchem-2297	68	22	variational	variational	ADJ
eurjchem-2297	68	23	principle	principle	NOUN
eurjchem-2297	68	24	as	as	SCONJ
eurjchem-2297	68	25	follows	follow	VERB
eurjchem-2297	68	26	,	,	PUNCT
eurjchem-2297	68	27	𝐸𝐸𝐺𝐺𝐺𝐺	𝐸𝐸𝐺𝐺𝐺𝐺	PROPN
eurjchem-2297	68	28	=	=	PUNCT
eurjchem-2297	68	29	𝑚𝑚𝐵𝐵𝑚𝑚𝜌𝜌[∫𝑣𝑣(𝑟𝑟)𝜌𝜌(𝑟𝑟)𝑑𝑑𝑟𝑟	𝑚𝑚𝐵𝐵𝑚𝑚𝜌𝜌[∫𝑣𝑣(𝑟𝑟)𝜌𝜌(𝑟𝑟)𝑑𝑑𝑟𝑟	NUM
eurjchem-2297	68	30	+	+	CCONJ
eurjchem-2297	68	31	𝐹𝐹𝐻𝐻𝐻𝐻[𝜌𝜌(𝑟𝑟	𝐹𝐹𝐻𝐻𝐻𝐻[𝜌𝜌(𝑟𝑟	PROPN
eurjchem-2297	68	32	)	)	PUNCT
eurjchem-2297	68	33	]	]	X
eurjchem-2297	68	34	]	]	X
eurjchem-2297	69	1	(	(	PUNCT
eurjchem-2297	69	2	2	2	X
eurjchem-2297	69	3	)	)	PUNCT
eurjchem-2297	69	4	where	where	SCONJ
eurjchem-2297	69	5	𝜌𝜌(𝑟𝑟	𝜌𝜌(𝑟𝑟	ADV
eurjchem-2297	69	6	)	)	PUNCT
eurjchem-2297	69	7	is	be	AUX
eurjchem-2297	69	8	a	a	DET
eurjchem-2297	69	9	trail	trail	NOUN
eurjchem-2297	69	10	electron	electron	NOUN
eurjchem-2297	69	11	density	density	NOUN
eurjchem-2297	69	12	and	and	CCONJ
eurjchem-2297	69	13	𝐹𝐹𝐻𝐻𝐻𝐻[𝜌𝜌(𝑟𝑟	𝐹𝐹𝐻𝐻𝐻𝐻[𝜌𝜌(𝑟𝑟	PROPN
eurjchem-2297	69	14	)	)	PUNCT
eurjchem-2297	69	15	]	]	PUNCT
eurjchem-2297	70	1	is	be	AUX
eurjchem-2297	70	2	an	an	DET
eurjchem-2297	70	3	unknown	unknown	ADJ
eurjchem-2297	70	4	universal	universal	ADJ
eurjchem-2297	70	5	functional	functional	ADJ
eurjchem-2297	70	6	of	of	ADP
eurjchem-2297	70	7	𝜌𝜌(𝑟𝑟	𝜌𝜌(𝑟𝑟	PROPN
eurjchem-2297	70	8	)	)	PUNCT
eurjchem-2297	70	9	that	that	PRON
eurjchem-2297	70	10	must	must	AUX
eurjchem-2297	70	11	be	be	AUX
eurjchem-2297	70	12	approximated	approximate	VERB
eurjchem-2297	70	13	.	.	PUNCT
eurjchem-2297	71	1	in	in	ADP
eurjchem-2297	71	2	fact	fact	NOUN
eurjchem-2297	71	3	,	,	PUNCT
eurjchem-2297	71	4	this	this	DET
eurjchem-2297	71	5	term	term	NOUN
eurjchem-2297	71	6	equals	equal	VERB
eurjchem-2297	71	7	to	to	ADP
eurjchem-2297	71	8	the	the	DET
eurjchem-2297	71	9	sum	sum	NOUN
eurjchem-2297	71	10	of	of	ADP
eurjchem-2297	71	11	the	the	DET
eurjchem-2297	71	12	hartree	hartree	ADJ
eurjchem-2297	71	13	energy	energy	NOUN
eurjchem-2297	71	14	𝐸𝐸𝐻𝐻𝐻𝐻𝐻𝐻𝐻𝐻𝐻𝐻𝑒𝑒𝑒𝑒	𝐸𝐸𝐻𝐻𝐻𝐻𝐻𝐻𝐻𝐻𝐻𝐻𝑒𝑒𝑒𝑒	PROPN
eurjchem-2297	71	15	and	and	CCONJ
eurjchem-2297	71	16	the	the	DET
eurjchem-2297	71	17	exchange	exchange	NOUN
eurjchem-2297	71	18	correlation	correlation	NOUN
eurjchem-2297	71	19	energy	energy	NOUN
eurjchem-2297	71	20	𝐸𝐸𝑥𝑥𝑥𝑥	𝐸𝐸𝑥𝑥𝑥𝑥	PROPN
eurjchem-2297	71	21	,	,	PUNCT
eurjchem-2297	71	22	which	which	PRON
eurjchem-2297	71	23	eshraq	eshraq	PROPN
eurjchem-2297	71	24	ahmed	ahme	VERB
eurjchem-2297	71	25	abdullah	abdullah	PROPN
eurjchem-2297	71	26	/	/	SYM
eurjchem-2297	71	27	european	european	PROPN
eurjchem-2297	71	28	journal	journal	PROPN
eurjchem-2297	71	29	of	of	ADP
eurjchem-2297	71	30	chemistry	chemistry	NOUN
eurjchem-2297	71	31	13	13	NUM
eurjchem-2297	71	32	(	(	PUNCT
eurjchem-2297	71	33	3	3	NUM
eurjchem-2297	71	34	)	)	PUNCT
eurjchem-2297	71	35	(	(	PUNCT
eurjchem-2297	71	36	2022	2022	NUM
eurjchem-2297	71	37	)	)	PUNCT
eurjchem-2297	71	38	337	337	NUM
eurjchem-2297	71	39	-	-	SYM
eurjchem-2297	71	40	350	350	NUM
eurjchem-2297	71	41	339	339	NUM
eurjchem-2297	71	42	2022	2022	NUM
eurjchem-2297	71	43	–	–	PUNCT
eurjchem-2297	71	44	european	european	ADJ
eurjchem-2297	71	45	journal	journal	NOUN
eurjchem-2297	71	46	of	of	ADP
eurjchem-2297	71	47	chemistry	chemistry	NOUN
eurjchem-2297	71	48	–	–	PUNCT
eurjchem-2297	71	49	cc	cc	NOUN
eurjchem-2297	71	50	by	by	ADP
eurjchem-2297	71	51	nc	nc	PROPN
eurjchem-2297	71	52	–	–	PUNCT
eurjchem-2297	71	53	doi	doi	NOUN
eurjchem-2297	71	54	:	:	PUNCT
eurjchem-2297	71	55	10.5155	10.5155	NUM
eurjchem-2297	71	56	/	/	SYM
eurjchem-2297	71	57	eurjchem.13.3.337	eurjchem.13.3.337	NOUN
eurjchem-2297	71	58	-	-	SYM
eurjchem-2297	71	59	350.2297	350.2297	NUM
eurjchem-2297	71	60	contains	contain	VERB
eurjchem-2297	71	61	a	a	DET
eurjchem-2297	71	62	portion	portion	NOUN
eurjchem-2297	71	63	of	of	ADP
eurjchem-2297	71	64	the	the	DET
eurjchem-2297	71	65	exact	exact	ADJ
eurjchem-2297	71	66	kinetic	kinetic	ADJ
eurjchem-2297	71	67	energy	energy	NOUN
eurjchem-2297	71	68	.	.	PUNCT
eurjchem-2297	72	1	thus	thus	ADV
eurjchem-2297	72	2	,	,	PUNCT
eurjchem-2297	72	3	the	the	DET
eurjchem-2297	72	4	𝐸𝐸𝐺𝐺𝐺𝐺	𝐸𝐸𝐺𝐺𝐺𝐺	PROPN
eurjchem-2297	72	5	can	can	AUX
eurjchem-2297	72	6	be	be	AUX
eurjchem-2297	72	7	rewritten	rewrite	VERB
eurjchem-2297	72	8	as	as	ADP
eurjchem-2297	72	9	𝐸𝐸𝐺𝐺𝐺𝐺	𝐸𝐸𝐺𝐺𝐺𝐺	NOUN
eurjchem-2297	72	10	=	=	PUNCT
eurjchem-2297	72	11	𝑚𝑚𝐵𝐵𝑚𝑚𝜌𝜌[∫𝑣𝑣(𝑟𝑟)𝜌𝜌(𝑟𝑟)𝑑𝑑𝑟𝑟	𝑚𝑚𝐵𝐵𝑚𝑚𝜌𝜌[∫𝑣𝑣(𝑟𝑟)𝜌𝜌(𝑟𝑟)𝑑𝑑𝑟𝑟	NUM
eurjchem-2297	72	12	+	+	CCONJ
eurjchem-2297	72	13	𝐸𝐸𝐻𝐻𝐻𝐻𝐻𝐻𝐻𝐻𝐻𝐻𝑒𝑒𝑒𝑒[𝜌𝜌(𝑟𝑟	𝐸𝐸𝐻𝐻𝐻𝐻𝐻𝐻𝐻𝐻𝐻𝐻𝑒𝑒𝑒𝑒[𝜌𝜌(𝑟𝑟	PROPN
eurjchem-2297	72	14	)	)	PUNCT
eurjchem-2297	72	15	]	]	PUNCT
eurjchem-2297	73	1	+	+	PUNCT
eurjchem-2297	73	2	𝐸𝐸𝑥𝑥𝑥𝑥[𝜌𝜌(𝑟𝑟	𝐸𝐸𝑥𝑥𝑥𝑥[𝜌𝜌(𝑟𝑟	NOUN
eurjchem-2297	73	3	)	)	PUNCT
eurjchem-2297	73	4	]	]	X
eurjchem-2297	73	5	]	]	X
eurjchem-2297	73	6	(	(	PUNCT
eurjchem-2297	73	7	3	3	X
eurjchem-2297	73	8	)	)	PUNCT
eurjchem-2297	73	9	for	for	ADP
eurjchem-2297	73	10	the	the	DET
eurjchem-2297	73	11	electronic	electronic	ADJ
eurjchem-2297	73	12	structure	structure	NOUN
eurjchem-2297	73	13	problem	problem	NOUN
eurjchem-2297	73	14	,	,	PUNCT
eurjchem-2297	73	15	the	the	DET
eurjchem-2297	73	16	effective	effective	ADJ
eurjchem-2297	73	17	potential	potential	NOUN
eurjchem-2297	73	18	𝑉𝑉𝑒𝑒𝑒𝑒𝑒𝑒is	𝑉𝑉𝑒𝑒𝑒𝑒𝑒𝑒i	VERB
eurjchem-2297	73	19	defined	define	VERB
eurjchem-2297	73	20	as	as	ADP
eurjchem-2297	73	21	a	a	DET
eurjchem-2297	73	22	first	first	ADJ
eurjchem-2297	73	23	derivative	derivative	NOUN
eurjchem-2297	73	24	of	of	ADP
eurjchem-2297	73	25	the	the	DET
eurjchem-2297	73	26	ground	ground	NOUN
eurjchem-2297	73	27	state	state	NOUN
eurjchem-2297	73	28	energy	energy	NOUN
eurjchem-2297	73	29	in	in	ADP
eurjchem-2297	73	30	the	the	DET
eurjchem-2297	73	31	equation	equation	NOUN
eurjchem-2297	73	32	(	(	PUNCT
eurjchem-2297	73	33	3	3	NUM
eurjchem-2297	73	34	)	)	PUNCT
eurjchem-2297	73	35	.	.	PUNCT
eurjchem-2297	74	1	this	this	DET
eurjchem-2297	74	2	potential	potential	NOUN
eurjchem-2297	74	3	is	be	AUX
eurjchem-2297	74	4	used	use	VERB
eurjchem-2297	74	5	to	to	PART
eurjchem-2297	74	6	build	build	VERB
eurjchem-2297	74	7	the	the	DET
eurjchem-2297	74	8	kohn	kohn	PROPN
eurjchem-2297	74	9	-	-	PUNCT
eurjchem-2297	74	10	sham	sham	VERB
eurjchem-2297	74	11	dft	dft	PROPN
eurjchem-2297	74	12	equation	equation	NOUN
eurjchem-2297	74	13	,	,	PUNCT
eurjchem-2297	74	14	which	which	PRON
eurjchem-2297	74	15	is	be	AUX
eurjchem-2297	74	16	one	one	NUM
eurjchem-2297	74	17	-	-	PUNCT
eurjchem-2297	74	18	electron	electron	NOUN
eurjchem-2297	74	19	schrodinger	schrodinger	NOUN
eurjchem-2297	74	20	like	like	ADP
eurjchem-2297	74	21	equation	equation	NOUN
eurjchem-2297	74	22	expressed	express	VERB
eurjchem-2297	74	23	by	by	ADP
eurjchem-2297	74	24	�	�	PROPN
eurjchem-2297	74	25	−	−	PROPN
eurjchem-2297	74	26	1	1	NUM
eurjchem-2297	74	27	2	2	NUM
eurjchem-2297	74	28	∇2	∇2	PROPN
eurjchem-2297	74	29	+	+	CCONJ
eurjchem-2297	74	30	𝑉𝑉𝑒𝑒𝑒𝑒𝑒𝑒	𝑉𝑉𝑒𝑒𝑒𝑒𝑒𝑒	PROPN
eurjchem-2297	74	31	�	�	PROPN
eurjchem-2297	74	32	∅𝑖𝑖	∅𝑖𝑖	NOUN
eurjchem-2297	74	33	=	=	SYM
eurjchem-2297	74	34	𝜖𝜖𝑖𝑖∅𝑖𝑖	𝜖𝜖𝑖𝑖∅𝑖𝑖	X
eurjchem-2297	74	35	(	(	PUNCT
eurjchem-2297	74	36	4	4	NUM
eurjchem-2297	74	37	)	)	PUNCT
eurjchem-2297	74	38	where	where	SCONJ
eurjchem-2297	74	39	∅𝑖𝑖	∅𝑖𝑖	NOUN
eurjchem-2297	74	40	are	be	AUX
eurjchem-2297	74	41	the	the	DET
eurjchem-2297	74	42	kohn	kohn	PROPN
eurjchem-2297	74	43	-	-	PUNCT
eurjchem-2297	74	44	sham	sham	PROPN
eurjchem-2297	74	45	non	non	ADJ
eurjchem-2297	74	46	-	-	ADJ
eurjchem-2297	74	47	interacting	interacting	ADJ
eurjchem-2297	74	48	electron	electron	NOUN
eurjchem-2297	74	49	orbitals	orbital	NOUN
eurjchem-2297	74	50	and	and	CCONJ
eurjchem-2297	74	51	𝜖𝜖𝑖𝑖	𝜖𝜖𝑖𝑖	NOUN
eurjchem-2297	74	52	are	be	AUX
eurjchem-2297	74	53	the	the	DET
eurjchem-2297	74	54	eigenvalues	eigenvalue	NOUN
eurjchem-2297	74	55	that	that	PRON
eurjchem-2297	74	56	determine	determine	VERB
eurjchem-2297	74	57	the	the	DET
eurjchem-2297	74	58	ground	ground	NOUN
eurjchem-2297	74	59	state	state	NOUN
eurjchem-2297	74	60	energy	energy	NOUN
eurjchem-2297	74	61	.	.	PUNCT
eurjchem-2297	75	1	however	however	ADV
eurjchem-2297	75	2	,	,	PUNCT
eurjchem-2297	75	3	the	the	DET
eurjchem-2297	75	4	wave	wave	NOUN
eurjchem-2297	75	5	function	function	NOUN
eurjchem-2297	75	6	used	use	VERB
eurjchem-2297	75	7	to	to	PART
eurjchem-2297	75	8	describe	describe	VERB
eurjchem-2297	75	9	the	the	DET
eurjchem-2297	75	10	electronic	electronic	ADJ
eurjchem-2297	75	11	structure	structure	NOUN
eurjchem-2297	75	12	of	of	ADP
eurjchem-2297	75	13	crystalline	crystalline	ADJ
eurjchem-2297	75	14	solids	solid	NOUN
eurjchem-2297	75	15	must	must	AUX
eurjchem-2297	75	16	contain	contain	VERB
eurjchem-2297	75	17	a	a	DET
eurjchem-2297	75	18	latticeperiodic	latticeperiodic	ADJ
eurjchem-2297	75	19	factor	factor	NOUN
eurjchem-2297	75	20	,	,	PUNCT
eurjchem-2297	75	21	𝑢𝑢𝑘𝑘(𝑟𝑟	𝑢𝑢𝑘𝑘(𝑟𝑟	PROPN
eurjchem-2297	75	22	)	)	PUNCT
eurjchem-2297	76	1	[	[	X
eurjchem-2297	76	2	17	17	NUM
eurjchem-2297	76	3	]	]	PUNCT
eurjchem-2297	76	4	.	.	PUNCT
eurjchem-2297	77	1	thus	thus	ADV
eurjchem-2297	77	2	,	,	PUNCT
eurjchem-2297	77	3	bloch	bloch	PROPN
eurjchem-2297	77	4	’s	’s	PART
eurjchem-2297	77	5	theorem	theorem	PROPN
eurjchem-2297	77	6	suggests	suggest	VERB
eurjchem-2297	77	7	a	a	DET
eurjchem-2297	77	8	shape	shape	NOUN
eurjchem-2297	77	9	of	of	ADP
eurjchem-2297	77	10	the	the	DET
eurjchem-2297	77	11	periodic	periodic	ADJ
eurjchem-2297	77	12	wave	wave	NOUN
eurjchem-2297	77	13	function	function	NOUN
eurjchem-2297	77	14	by	by	ADP
eurjchem-2297	77	15	multiplying	multiply	VERB
eurjchem-2297	77	16	a	a	DET
eurjchem-2297	77	17	latticeperiodic	latticeperiodic	ADJ
eurjchem-2297	77	18	factor	factor	NOUN
eurjchem-2297	77	19	by	by	ADP
eurjchem-2297	77	20	a	a	DET
eurjchem-2297	77	21	plane	plane	NOUN
eurjchem-2297	77	22	wave	wave	NOUN
eurjchem-2297	77	23	as	as	SCONJ
eurjchem-2297	77	24	follows	follow	VERB
eurjchem-2297	77	25	,	,	PUNCT
eurjchem-2297	77	26	∅𝑘𝑘(𝑟𝑟	∅𝑘𝑘(𝑟𝑟	PROPN
eurjchem-2297	77	27	)	)	PUNCT
eurjchem-2297	77	28	=	=	SYM
eurjchem-2297	77	29	𝑒𝑒𝑖𝑖𝑘𝑘𝐻𝐻𝑢𝑢𝑘𝑘(𝑟𝑟	𝑒𝑒𝑖𝑖𝑘𝑘𝐻𝐻𝑢𝑢𝑘𝑘(𝑟𝑟	PROPN
eurjchem-2297	77	30	)	)	PUNCT
eurjchem-2297	77	31	(	(	PUNCT
eurjchem-2297	77	32	5	5	X
eurjchem-2297	77	33	)	)	PUNCT
eurjchem-2297	77	34	where	where	SCONJ
eurjchem-2297	77	35	𝑘𝑘	𝑘𝑘	PROPN
eurjchem-2297	77	36	is	be	AUX
eurjchem-2297	77	37	the	the	DET
eurjchem-2297	77	38	quantum	quantum	ADJ
eurjchem-2297	77	39	number	number	NOUN
eurjchem-2297	77	40	that	that	PRON
eurjchem-2297	77	41	characterizes	characterize	VERB
eurjchem-2297	77	42	the	the	DET
eurjchem-2297	77	43	wavefunction	wavefunction	NOUN
eurjchem-2297	77	44	of	of	ADP
eurjchem-2297	77	45	a	a	DET
eurjchem-2297	77	46	periodic	periodic	ADJ
eurjchem-2297	77	47	system	system	NOUN
eurjchem-2297	77	48	.	.	PUNCT
eurjchem-2297	78	1	the	the	DET
eurjchem-2297	78	2	solution	solution	NOUN
eurjchem-2297	78	3	of	of	ADP
eurjchem-2297	78	4	the	the	DET
eurjchem-2297	78	5	kohnsham	kohnsham	PROPN
eurjchem-2297	78	6	dft	dft	PROPN
eurjchem-2297	78	7	equation	equation	NOUN
eurjchem-2297	78	8	using	use	VERB
eurjchem-2297	78	9	the	the	DET
eurjchem-2297	78	10	bloch	bloch	PROPN
eurjchem-2297	78	11	theorem	theorem	NOUN
eurjchem-2297	78	12	is	be	AUX
eurjchem-2297	78	13	known	know	VERB
eurjchem-2297	78	14	as	as	ADP
eurjchem-2297	78	15	the	the	DET
eurjchem-2297	78	16	periodic	periodic	ADJ
eurjchem-2297	78	17	dft	dft	NOUN
eurjchem-2297	78	18	approach	approach	NOUN
eurjchem-2297	78	19	.	.	PUNCT
eurjchem-2297	79	1	the	the	DET
eurjchem-2297	79	2	ground	ground	NOUN
eurjchem-2297	79	3	state	state	NOUN
eurjchem-2297	79	4	energy	energy	NOUN
eurjchem-2297	79	5	resulting	result	VERB
eurjchem-2297	79	6	from	from	ADP
eurjchem-2297	79	7	the	the	DET
eurjchem-2297	79	8	equation	equation	NOUN
eurjchem-2297	79	9	(	(	PUNCT
eurjchem-2297	79	10	4	4	X
eurjchem-2297	79	11	)	)	PUNCT
eurjchem-2297	79	12	is	be	AUX
eurjchem-2297	79	13	exact	exact	ADJ
eurjchem-2297	79	14	if	if	SCONJ
eurjchem-2297	79	15	the	the	DET
eurjchem-2297	79	16	exchange	exchange	NOUN
eurjchem-2297	79	17	correlation	correlation	NOUN
eurjchem-2297	79	18	functional	functional	ADJ
eurjchem-2297	79	19	is	be	AUX
eurjchem-2297	79	20	known	know	VERB
eurjchem-2297	79	21	exactly	exactly	ADV
eurjchem-2297	79	22	.	.	PUNCT
eurjchem-2297	80	1	unfortunately	unfortunately	ADV
eurjchem-2297	80	2	,	,	PUNCT
eurjchem-2297	80	3	this	this	DET
eurjchem-2297	80	4	term	term	NOUN
eurjchem-2297	80	5	has	have	VERB
eurjchem-2297	80	6	no	no	DET
eurjchem-2297	80	7	exact	exact	ADJ
eurjchem-2297	80	8	expression	expression	NOUN
eurjchem-2297	80	9	.	.	PUNCT
eurjchem-2297	81	1	thus	thus	ADV
eurjchem-2297	81	2	,	,	PUNCT
eurjchem-2297	81	3	various	various	ADJ
eurjchem-2297	81	4	attempts	attempt	NOUN
eurjchem-2297	81	5	have	have	AUX
eurjchem-2297	81	6	been	be	AUX
eurjchem-2297	81	7	made	make	VERB
eurjchem-2297	81	8	by	by	ADP
eurjchem-2297	81	9	scientists	scientist	NOUN
eurjchem-2297	81	10	to	to	PART
eurjchem-2297	81	11	approximate	approximate	VERB
eurjchem-2297	81	12	it	it	PRON
eurjchem-2297	81	13	including	include	VERB
eurjchem-2297	81	14	;	;	PUNCT
eurjchem-2297	81	15	local	local	ADJ
eurjchem-2297	81	16	,	,	PUNCT
eurjchem-2297	81	17	semi	semi	ADJ
eurjchem-2297	81	18	-	-	ADJ
eurjchem-2297	81	19	local	local	ADJ
eurjchem-2297	81	20	,	,	PUNCT
eurjchem-2297	81	21	and	and	CCONJ
eurjchem-2297	81	22	non	non	ADJ
eurjchem-2297	81	23	-	-	ADJ
eurjchem-2297	81	24	local	local	ADJ
eurjchem-2297	81	25	approaches	approach	NOUN
eurjchem-2297	81	26	.	.	PUNCT
eurjchem-2297	82	1	2.3.1	2.3.1	X
eurjchem-2297	82	2	.	.	PUNCT
eurjchem-2297	83	1	the	the	DET
eurjchem-2297	83	2	generalized	generalize	VERB
eurjchem-2297	83	3	gradient	gradient	NOUN
eurjchem-2297	83	4	approximation	approximation	NOUN
eurjchem-2297	83	5	(	(	PUNCT
eurjchem-2297	83	6	gga	gga	PROPN
eurjchem-2297	83	7	)	)	PUNCT
eurjchem-2297	83	8	a	a	DET
eurjchem-2297	83	9	semi	semi	ADJ
eurjchem-2297	83	10	-	-	ADJ
eurjchem-2297	83	11	local	local	ADJ
eurjchem-2297	83	12	approximation	approximation	NOUN
eurjchem-2297	83	13	,	,	PUNCT
eurjchem-2297	83	14	gga	gga	PROPN
eurjchem-2297	83	15	,	,	PUNCT
eurjchem-2297	83	16	is	be	AUX
eurjchem-2297	83	17	introduced	introduce	VERB
eurjchem-2297	83	18	to	to	PART
eurjchem-2297	83	19	avoid	avoid	VERB
eurjchem-2297	83	20	the	the	DET
eurjchem-2297	83	21	problem	problem	NOUN
eurjchem-2297	83	22	occurring	occur	VERB
eurjchem-2297	83	23	for	for	ADP
eurjchem-2297	83	24	the	the	DET
eurjchem-2297	83	25	rapidly	rapidly	ADV
eurjchem-2297	83	26	varying	vary	VERB
eurjchem-2297	83	27	electron	electron	NOUN
eurjchem-2297	83	28	densities	density	NOUN
eurjchem-2297	83	29	of	of	ADP
eurjchem-2297	83	30	many	many	ADJ
eurjchem-2297	83	31	materials	material	NOUN
eurjchem-2297	83	32	.	.	PUNCT
eurjchem-2297	84	1	the	the	DET
eurjchem-2297	84	2	electron	electron	NOUN
eurjchem-2297	84	3	density	density	NOUN
eurjchem-2297	84	4	of	of	ADP
eurjchem-2297	84	5	a	a	DET
eurjchem-2297	84	6	system	system	NOUN
eurjchem-2297	84	7	is	be	AUX
eurjchem-2297	84	8	corrected	correct	VERB
eurjchem-2297	84	9	by	by	ADP
eurjchem-2297	84	10	including	include	VERB
eurjchem-2297	84	11	its	its	PRON
eurjchem-2297	84	12	gradient	gradient	NOUN
eurjchem-2297	84	13	,	,	PUNCT
eurjchem-2297	84	14	∇𝜌𝜌(𝑟𝑟	∇𝜌𝜌(𝑟𝑟	PROPN
eurjchem-2297	84	15	)	)	PUNCT
eurjchem-2297	85	1	[	[	X
eurjchem-2297	85	2	18,19	18,19	NUM
eurjchem-2297	85	3	]	]	PUNCT
eurjchem-2297	85	4	.	.	PUNCT
eurjchem-2297	86	1	the	the	DET
eurjchem-2297	86	2	functional	functional	ADJ
eurjchem-2297	86	3	form	form	NOUN
eurjchem-2297	86	4	of	of	ADP
eurjchem-2297	86	5	the	the	DET
eurjchem-2297	86	6	gga	gga	NOUN
eurjchem-2297	86	7	is	be	AUX
eurjchem-2297	86	8	usually	usually	ADV
eurjchem-2297	86	9	taken	take	VERB
eurjchem-2297	86	10	as	as	ADP
eurjchem-2297	86	11	a	a	DET
eurjchem-2297	86	12	correction	correction	NOUN
eurjchem-2297	86	13	to	to	ADP
eurjchem-2297	86	14	local	local	ADJ
eurjchem-2297	86	15	density	density	NOUN
eurjchem-2297	86	16	approximation	approximation	NOUN
eurjchem-2297	86	17	(	(	PUNCT
eurjchem-2297	86	18	lda	lda	PROPN
eurjchem-2297	86	19	)	)	PUNCT
eurjchem-2297	86	20	and	and	CCONJ
eurjchem-2297	86	21	it	it	PRON
eurjchem-2297	86	22	is	be	AUX
eurjchem-2297	86	23	divided	divide	VERB
eurjchem-2297	86	24	into	into	ADP
eurjchem-2297	86	25	two	two	NUM
eurjchem-2297	86	26	separate	separate	ADJ
eurjchem-2297	86	27	parts	part	NOUN
eurjchem-2297	86	28	;	;	PUNCT
eurjchem-2297	86	29	the	the	DET
eurjchem-2297	86	30	exchange	exchange	NOUN
eurjchem-2297	86	31	part	part	NOUN
eurjchem-2297	86	32	and	and	CCONJ
eurjchem-2297	86	33	the	the	DET
eurjchem-2297	86	34	correlation	correlation	NOUN
eurjchem-2297	86	35	part	part	NOUN
eurjchem-2297	86	36	as	as	SCONJ
eurjchem-2297	86	37	follows	follow	VERB
eurjchem-2297	86	38	𝐸𝐸𝑥𝑥𝑥𝑥𝐺𝐺𝐺𝐺𝐺𝐺	𝐸𝐸𝑥𝑥𝑥𝑥𝐺𝐺𝐺𝐺𝐺𝐺	NOUN
eurjchem-2297	86	39	=	=	SYM
eurjchem-2297	86	40	𝐸𝐸𝑥𝑥𝐺𝐺𝐺𝐺𝐺𝐺	𝐸𝐸𝑥𝑥𝐺𝐺𝐺𝐺𝐺𝐺	PROPN
eurjchem-2297	86	41	+	+	CCONJ
eurjchem-2297	86	42	𝐸𝐸𝑥𝑥𝐺𝐺𝐺𝐺𝐺𝐺	𝐸𝐸𝑥𝑥𝐺𝐺𝐺𝐺𝐺𝐺	NUM
eurjchem-2297	86	43	(	(	PUNCT
eurjchem-2297	86	44	6	6	NUM
eurjchem-2297	86	45	)	)	PUNCT
eurjchem-2297	86	46	the	the	DET
eurjchem-2297	86	47	gga	gga	PROPN
eurjchem-2297	86	48	exchange	exchange	NOUN
eurjchem-2297	86	49	part	part	NOUN
eurjchem-2297	86	50	takes	take	VERB
eurjchem-2297	86	51	the	the	DET
eurjchem-2297	86	52	form	form	NOUN
eurjchem-2297	86	53	of	of	ADP
eurjchem-2297	86	54	𝐸𝐸𝑥𝑥𝐺𝐺𝐺𝐺𝐺𝐺(𝜌𝜌	𝐸𝐸𝑥𝑥𝐺𝐺𝐺𝐺𝐺𝐺(𝜌𝜌	ADJ
eurjchem-2297	86	55	)	)	PUNCT
eurjchem-2297	86	56	=	=	SYM
eurjchem-2297	86	57	∫𝜌𝜌(𝑟𝑟	∫𝜌𝜌(𝑟𝑟	NOUN
eurjchem-2297	86	58	)	)	PUNCT
eurjchem-2297	86	59	𝜖𝜖𝑥𝑥	𝜖𝜖𝑥𝑥	PROPN
eurjchem-2297	86	60	𝑢𝑢𝑢𝑢𝑖𝑖𝑒𝑒[𝜌𝜌(𝑟𝑟)]𝐹𝐹𝑥𝑥𝐺𝐺𝐺𝐺𝐺𝐺(𝑠𝑠)𝑑𝑑𝑟𝑟	𝑢𝑢𝑢𝑢𝑖𝑖𝑒𝑒[𝜌𝜌(𝑟𝑟)]𝐹𝐹𝑥𝑥𝐺𝐺𝐺𝐺𝐺𝐺(𝑠𝑠)𝑑𝑑𝑟𝑟	PROPN
eurjchem-2297	86	61	(	(	PUNCT
eurjchem-2297	86	62	7	7	NUM
eurjchem-2297	86	63	)	)	PUNCT
eurjchem-2297	86	64	where	where	SCONJ
eurjchem-2297	86	65	the	the	DET
eurjchem-2297	86	66	energy	energy	NOUN
eurjchem-2297	86	67	density	density	NOUN
eurjchem-2297	86	68	for	for	ADP
eurjchem-2297	86	69	the	the	DET
eurjchem-2297	86	70	uniform	uniform	PROPN
eurjchem-2297	86	71	electron	electron	PROPN
eurjchem-2297	86	72	gas	gas	PROPN
eurjchem-2297	86	73	�	�	PROPN
eurjchem-2297	86	74	𝜖𝜖𝑥𝑥	𝜖𝜖𝑥𝑥	PROPN
eurjchem-2297	86	75	𝑢𝑢𝑢𝑢𝑖𝑖𝑒𝑒	𝑢𝑢𝑢𝑢𝑖𝑖𝑒𝑒	PROPN
eurjchem-2297	86	76	�	�	PROPN
eurjchem-2297	86	77	and	and	CCONJ
eurjchem-2297	86	78	the	the	DET
eurjchem-2297	86	79	reduced	reduced	ADJ
eurjchem-2297	86	80	gradient	gradient	NOUN
eurjchem-2297	86	81	(	(	PUNCT
eurjchem-2297	86	82	s	s	X
eurjchem-2297	86	83	)	)	PUNCT
eurjchem-2297	86	84	are	be	AUX
eurjchem-2297	86	85	defined	define	VERB
eurjchem-2297	86	86	,	,	PUNCT
eurjchem-2297	86	87	respectively	respectively	ADV
eurjchem-2297	86	88	,	,	PUNCT
eurjchem-2297	86	89	as	as	ADP
eurjchem-2297	86	90	𝜖𝜖𝑥𝑥	𝜖𝜖𝑥𝑥	PROPN
eurjchem-2297	86	91	𝑢𝑢𝑢𝑢𝑖𝑖𝑒𝑒[𝜌𝜌(𝑟𝑟	𝑢𝑢𝑢𝑢𝑖𝑖𝑒𝑒[𝜌𝜌(𝑟𝑟	PROPN
eurjchem-2297	86	92	)	)	PUNCT
eurjchem-2297	86	93	]	]	PUNCT
eurjchem-2297	87	1	=	=	PUNCT
eurjchem-2297	87	2	−3𝑒𝑒2	−3𝑒𝑒2	PROPN
eurjchem-2297	87	3	4𝜋𝜋	4𝜋𝜋	PROPN
eurjchem-2297	87	4	�	�	PROPN
eurjchem-2297	87	5	3𝜋𝜋2𝜌𝜌(𝑟𝑟	3𝜋𝜋2𝜌𝜌(𝑟𝑟	NUM
eurjchem-2297	87	6	)	)	PUNCT
eurjchem-2297	87	7	�	�	PROPN
eurjchem-2297	87	8	1	1	NUM
eurjchem-2297	87	9	3	3	NUM
eurjchem-2297	87	10	(	(	PUNCT
eurjchem-2297	87	11	8)	8)	NUM
eurjchem-2297	87	12	𝑠𝑠	𝑠𝑠	ADP
eurjchem-2297	87	13	=	=	SYM
eurjchem-2297	87	14	�	�	PROPN
eurjchem-2297	87	15	∇𝜌𝜌(𝐻𝐻	∇𝜌𝜌(𝐻𝐻	PROPN
eurjchem-2297	87	16	)	)	PUNCT
eurjchem-2297	87	17	2(3𝜋𝜋2	2(3𝜋𝜋2	NOUN
eurjchem-2297	87	18	)	)	PUNCT
eurjchem-2297	87	19	1	1	NUM
eurjchem-2297	87	20	3𝜌𝜌(𝐻𝐻	3𝜌𝜌(𝐻𝐻	PROPN
eurjchem-2297	87	21	)	)	PUNCT
eurjchem-2297	87	22	4	4	NUM
eurjchem-2297	87	23	3	3	NUM
eurjchem-2297	87	24	�	�	PROPN
eurjchem-2297	87	25	(	(	PUNCT
eurjchem-2297	87	26	9	9	NUM
eurjchem-2297	87	27	)	)	PUNCT
eurjchem-2297	87	28	the	the	DET
eurjchem-2297	87	29	mathematical	mathematical	ADJ
eurjchem-2297	87	30	description	description	NOUN
eurjchem-2297	87	31	of	of	ADP
eurjchem-2297	87	32	the	the	DET
eurjchem-2297	87	33	exchange	exchange	NOUN
eurjchem-2297	87	34	enhancement	enhancement	NOUN
eurjchem-2297	87	35	factor	factor	NOUN
eurjchem-2297	87	36	𝐹𝐹𝑥𝑥𝐺𝐺𝐺𝐺𝐺𝐺	𝐹𝐹𝑥𝑥𝐺𝐺𝐺𝐺𝐺𝐺	NOUN
eurjchem-2297	87	37	,	,	PUNCT
eurjchem-2297	87	38	which	which	PRON
eurjchem-2297	87	39	is	be	AUX
eurjchem-2297	87	40	used	use	VERB
eurjchem-2297	87	41	to	to	PART
eurjchem-2297	87	42	correct	correct	VERB
eurjchem-2297	87	43	the	the	DET
eurjchem-2297	87	44	exchange	exchange	NOUN
eurjchem-2297	87	45	energy	energy	NOUN
eurjchem-2297	87	46	over	over	ADP
eurjchem-2297	87	47	its	its	PRON
eurjchem-2297	87	48	lda	lda	ADJ
eurjchem-2297	87	49	value	value	NOUN
eurjchem-2297	87	50	for	for	ADP
eurjchem-2297	87	51	a	a	DET
eurjchem-2297	87	52	given	give	VERB
eurjchem-2297	87	53	electron	electron	NOUN
eurjchem-2297	87	54	density	density	NOUN
eurjchem-2297	87	55	differs	differ	VERB
eurjchem-2297	87	56	as	as	SCONJ
eurjchem-2297	87	57	the	the	DET
eurjchem-2297	87	58	functional	functional	ADJ
eurjchem-2297	87	59	used	use	VERB
eurjchem-2297	87	60	to	to	PART
eurjchem-2297	87	61	approximate	approximate	VERB
eurjchem-2297	87	62	the	the	DET
eurjchem-2297	87	63	problem	problem	NOUN
eurjchem-2297	87	64	differ	differ	VERB
eurjchem-2297	87	65	.	.	PUNCT
eurjchem-2297	88	1	in	in	ADP
eurjchem-2297	88	2	the	the	DET
eurjchem-2297	88	3	pbe	pbe	PROPN
eurjchem-2297	88	4	functional	functional	NOUN
eurjchem-2297	88	5	,	,	PUNCT
eurjchem-2297	88	6	the	the	DET
eurjchem-2297	88	7	𝐹𝐹𝑥𝑥𝐺𝐺𝐺𝐺𝐺𝐺	𝐹𝐹𝑥𝑥𝐺𝐺𝐺𝐺𝐺𝐺	NOUN
eurjchem-2297	88	8	has	have	VERB
eurjchem-2297	88	9	a	a	DET
eurjchem-2297	88	10	formula	formula	NOUN
eurjchem-2297	88	11	of	of	ADP
eurjchem-2297	88	12	𝐹𝐹𝑥𝑥𝑃𝑃𝑃𝑃𝑃𝑃(𝑠𝑠	𝐹𝐹𝑥𝑥𝑃𝑃𝑃𝑃𝑃𝑃(𝑠𝑠	NOUN
eurjchem-2297	88	13	)	)	PUNCT
eurjchem-2297	88	14	=	=	SYM
eurjchem-2297	88	15	1	1	NUM
eurjchem-2297	88	16	+	+	CCONJ
eurjchem-2297	88	17	𝜅𝜅	𝜅𝜅	ADP
eurjchem-2297	88	18	−	−	PUNCT
eurjchem-2297	88	19	𝜅𝜅	𝜅𝜅	PROPN
eurjchem-2297	88	20	�	�	PROPN
eurjchem-2297	88	21	1+𝜇𝜇𝑠𝑠	1+𝜇𝜇𝑠𝑠	ADJ
eurjchem-2297	88	22	2	2	NUM
eurjchem-2297	88	23	𝜅𝜅	𝜅𝜅	PROPN
eurjchem-2297	88	24	�	�	PROPN
eurjchem-2297	88	25	(	(	PUNCT
eurjchem-2297	88	26	10	10	NUM
eurjchem-2297	88	27	)	)	PUNCT
eurjchem-2297	88	28	where	where	SCONJ
eurjchem-2297	88	29	𝜅𝜅	𝜅𝜅	ADJ
eurjchem-2297	88	30	=	=	SYM
eurjchem-2297	88	31	0.804,𝜇𝜇	0.804,𝜇𝜇	PROPN
eurjchem-2297	88	32	=	=	PUNCT
eurjchem-2297	88	33	0.2195	0.2195	NUM
eurjchem-2297	88	34	and	and	CCONJ
eurjchem-2297	88	35	0	0	NUM
eurjchem-2297	88	36	<	<	X
eurjchem-2297	88	37	𝑠𝑠	𝑠𝑠	ADP
eurjchem-2297	88	38	<	<	X
eurjchem-2297	88	39	3	3	NUM
eurjchem-2297	88	40	.	.	PUNCT
eurjchem-2297	88	41	when	when	SCONJ
eurjchem-2297	88	42	the	the	DET
eurjchem-2297	88	43	reduced	reduced	ADJ
eurjchem-2297	88	44	gradient	gradient	NOUN
eurjchem-2297	88	45	approaches	approach	NOUN
eurjchem-2297	88	46	zero	zero	NUM
eurjchem-2297	88	47	,	,	PUNCT
eurjchem-2297	88	48	the	the	DET
eurjchem-2297	88	49	exchange	exchange	NOUN
eurjchem-2297	88	50	gradient	gradient	ADJ
eurjchem-2297	88	51	correction	correction	NOUN
eurjchem-2297	88	52	cancels	cancel	VERB
eurjchem-2297	88	53	the	the	DET
eurjchem-2297	88	54	gradient	gradient	ADJ
eurjchem-2297	88	55	correction	correction	NOUN
eurjchem-2297	88	56	of	of	ADP
eurjchem-2297	88	57	the	the	DET
eurjchem-2297	88	58	correlation	correlation	NOUN
eurjchem-2297	88	59	term	term	NOUN
eurjchem-2297	88	60	.	.	PUNCT
eurjchem-2297	89	1	thus	thus	ADV
eurjchem-2297	89	2	,	,	PUNCT
eurjchem-2297	89	3	the	the	DET
eurjchem-2297	89	4	gga	gga	PROPN
eurjchem-2297	89	5	exchange	exchange	NOUN
eurjchem-2297	89	6	returns	return	NOUN
eurjchem-2297	89	7	to	to	ADP
eurjchem-2297	89	8	the	the	DET
eurjchem-2297	89	9	lda	lda	PROPN
eurjchem-2297	89	10	exchange	exchange	NOUN
eurjchem-2297	89	11	.	.	PUNCT
eurjchem-2297	90	1	however	however	ADV
eurjchem-2297	90	2	,	,	PUNCT
eurjchem-2297	90	3	in	in	ADP
eurjchem-2297	90	4	the	the	DET
eurjchem-2297	90	5	case	case	NOUN
eurjchem-2297	90	6	of	of	ADP
eurjchem-2297	90	7	the	the	DET
eurjchem-2297	90	8	blyp	blyp	PROPN
eurjchem-2297	90	9	functional	functional	NOUN
eurjchem-2297	90	10	,	,	PUNCT
eurjchem-2297	90	11	the	the	DET
eurjchem-2297	90	12	exchange	exchange	NOUN
eurjchem-2297	90	13	enhancement	enhancement	NOUN
eurjchem-2297	90	14	factor	factor	NOUN
eurjchem-2297	90	15	takes	take	VERB
eurjchem-2297	90	16	the	the	DET
eurjchem-2297	90	17	form	form	NOUN
eurjchem-2297	90	18	of	of	ADP
eurjchem-2297	90	19	𝐹𝐹𝑥𝑥𝑃𝑃88(𝑠𝑠	𝐹𝐹𝑥𝑥𝑃𝑃88(𝑠𝑠	NOUN
eurjchem-2297	90	20	)	)	PUNCT
eurjchem-2297	90	21	=	=	SYM
eurjchem-2297	91	1	1	1	NUM
eurjchem-2297	91	2	+	+	NUM
eurjchem-2297	91	3	𝛽𝛽𝑥𝑥(𝑠𝑠)2	𝛽𝛽𝑥𝑥(𝑠𝑠)2	PROPN
eurjchem-2297	91	4	𝐶𝐶[1	𝐶𝐶[1	PROPN
eurjchem-2297	91	5	+	+	NOUN
eurjchem-2297	91	6	6𝛽𝛽𝑥𝑥(𝑠𝑠	6𝛽𝛽𝑥𝑥(𝑠𝑠	NOUN
eurjchem-2297	91	7	)	)	PUNCT
eurjchem-2297	91	8	𝑠𝑠𝑖𝑖𝑢𝑢ℎ−1(𝑥𝑥(𝑠𝑠	𝑠𝑠𝑖𝑖𝑢𝑢ℎ−1(𝑥𝑥(𝑠𝑠	NOUN
eurjchem-2297	91	9	)	)	PUNCT
eurjchem-2297	91	10	)	)	PUNCT
eurjchem-2297	91	11	]	]	PUNCT
eurjchem-2297	91	12	;	;	PUNCT
eurjchem-2297	91	13	𝑥𝑥	𝑥𝑥	ADP
eurjchem-2297	91	14	=	=	PROPN
eurjchem-2297	91	15	2(6𝜋𝜋2	2(6𝜋𝜋2	NUM
eurjchem-2297	91	16	)	)	PUNCT
eurjchem-2297	91	17	1	1	NUM
eurjchem-2297	91	18	3𝑠𝑠	3𝑠𝑠	NOUN
eurjchem-2297	91	19	(	(	PUNCT
eurjchem-2297	91	20	11	11	NUM
eurjchem-2297	91	21	)	)	PUNCT
eurjchem-2297	91	22	where	where	SCONJ
eurjchem-2297	91	23	c	c	NOUN
eurjchem-2297	91	24	and	and	CCONJ
eurjchem-2297	91	25	𝛽𝛽	𝛽𝛽	NOUN
eurjchem-2297	91	26	are	be	AUX
eurjchem-2297	91	27	empirical	empirical	ADJ
eurjchem-2297	91	28	fitting	fitting	ADJ
eurjchem-2297	91	29	parameters	parameter	NOUN
eurjchem-2297	91	30	.	.	PUNCT
eurjchem-2297	92	1	the	the	DET
eurjchem-2297	92	2	gga	gga	PROPN
eurjchem-2297	92	3	correlation	correlation	NOUN
eurjchem-2297	92	4	part	part	NOUN
eurjchem-2297	92	5	takes	take	VERB
eurjchem-2297	92	6	the	the	DET
eurjchem-2297	92	7	form	form	NOUN
eurjchem-2297	92	8	of	of	ADP
eurjchem-2297	92	9	𝐸𝐸𝐶𝐶𝐺𝐺𝐺𝐺𝐺𝐺	𝐸𝐸𝐶𝐶𝐺𝐺𝐺𝐺𝐺𝐺	PROPN
eurjchem-2297	92	10	=	=	SYM
eurjchem-2297	93	1	∫	∫	PROPN
eurjchem-2297	93	2	𝑑𝑑3𝑟𝑟	𝑑𝑑3𝑟𝑟	PROPN
eurjchem-2297	93	3	𝜌𝜌(𝑟𝑟)	𝜌𝜌(𝑟𝑟)	PROPN
eurjchem-2297	93	4	�	�	PROPN
eurjchem-2297	93	5	𝜖𝜖𝑥𝑥	𝜖𝜖𝑥𝑥	PROPN
eurjchem-2297	93	6	𝑢𝑢𝑢𝑢𝑖𝑖𝑒𝑒(𝑟𝑟𝑠𝑠	𝑢𝑢𝑢𝑢𝑖𝑖𝑒𝑒(𝑟𝑟𝑠𝑠	PROPN
eurjchem-2297	93	7	,	,	PUNCT
eurjchem-2297	93	8	𝜉𝜉	𝜉𝜉	PROPN
eurjchem-2297	93	9	)	)	PUNCT
eurjchem-2297	93	10	+	+	CCONJ
eurjchem-2297	93	11	𝐻𝐻(𝐻𝐻𝑠𝑠,𝜉𝜉,𝐻𝐻	𝐻𝐻(𝐻𝐻𝑠𝑠,𝜉𝜉,𝐻𝐻	PROPN
eurjchem-2297	93	12	)	)	PUNCT
eurjchem-2297	93	13	�	�	PROPN
eurjchem-2297	93	14	(	(	PUNCT
eurjchem-2297	93	15	12	12	NUM
eurjchem-2297	93	16	)	)	PUNCT
eurjchem-2297	93	17	where	where	SCONJ
eurjchem-2297	93	18	the	the	DET
eurjchem-2297	93	19	function	function	NOUN
eurjchem-2297	93	20	𝐻𝐻(𝐻𝐻𝑠𝑠,𝜉𝜉,𝐻𝐻	𝐻𝐻(𝐻𝐻𝑠𝑠,𝜉𝜉,𝐻𝐻	PROPN
eurjchem-2297	93	21	)	)	PUNCT
eurjchem-2297	93	22	has	have	VERB
eurjchem-2297	93	23	a	a	DET
eurjchem-2297	93	24	complicated	complicated	ADJ
eurjchem-2297	93	25	formula	formula	NOUN
eurjchem-2297	93	26	for	for	ADP
eurjchem-2297	93	27	each	each	DET
eurjchem-2297	93	28	functional	functional	ADJ
eurjchem-2297	93	29	[	[	X
eurjchem-2297	93	30	20	20	NUM
eurjchem-2297	93	31	]	]	PUNCT
eurjchem-2297	93	32	.	.	PUNCT
eurjchem-2297	94	1	the	the	DET
eurjchem-2297	94	2	𝐻𝐻(𝐻𝐻𝑠𝑠,𝜉𝜉,𝐻𝐻	𝐻𝐻(𝐻𝐻𝑠𝑠,𝜉𝜉,𝐻𝐻	PROPN
eurjchem-2297	94	3	)	)	PUNCT
eurjchem-2297	94	4	for	for	ADP
eurjchem-2297	94	5	the	the	DET
eurjchem-2297	94	6	pbe	pbe	ADJ
eurjchem-2297	94	7	functional	functional	NOUN
eurjchem-2297	94	8	takes	take	VERB
eurjchem-2297	94	9	the	the	DET
eurjchem-2297	94	10	form	form	NOUN
eurjchem-2297	94	11	of	of	ADP
eurjchem-2297	94	12	𝐻𝐻(𝐻𝐻𝑠𝑠,𝜉𝜉,𝐻𝐻	𝐻𝐻(𝐻𝐻𝑠𝑠,𝜉𝜉,𝐻𝐻	PROPN
eurjchem-2297	94	13	)	)	PUNCT
eurjchem-2297	94	14	=	=	SYM
eurjchem-2297	95	1	𝛾𝛾∅3𝑙𝑙𝑚𝑚	𝛾𝛾∅3𝑙𝑙𝑚𝑚	PROPN
eurjchem-2297	95	2	�	�	NOUN
eurjchem-2297	95	3	1	1	NUM
eurjchem-2297	95	4	+	+	CCONJ
eurjchem-2297	95	5	𝛽𝛽	𝛽𝛽	ADP
eurjchem-2297	95	6	𝛾𝛾	𝛾𝛾	ADP
eurjchem-2297	95	7	𝑡𝑡2	𝑡𝑡2	PROPN
eurjchem-2297	95	8	�	�	PROPN
eurjchem-2297	95	9	1+𝐺𝐺𝐻𝐻2	1+𝐺𝐺𝐻𝐻2	NUM
eurjchem-2297	95	10	1+𝐺𝐺𝐻𝐻2+𝐺𝐺2𝐻𝐻4	1+𝐺𝐺𝐻𝐻2+𝐺𝐺2𝐻𝐻4	NUM
eurjchem-2297	95	11	�	�	PROPN
eurjchem-2297	95	12	�	�	PROPN
eurjchem-2297	95	13	(	(	PUNCT
eurjchem-2297	95	14	13	13	NUM
eurjchem-2297	95	15	)	)	PUNCT
eurjchem-2297	95	16	in	in	ADP
eurjchem-2297	95	17	which	which	PRON
eurjchem-2297	95	18	,	,	PUNCT
eurjchem-2297	95	19	𝑟𝑟𝑠𝑠	𝑟𝑟𝑠𝑠	VERB
eurjchem-2297	95	20	=	=	SYM
eurjchem-2297	95	21	�	�	PROPN
eurjchem-2297	95	22	3	3	NUM
eurjchem-2297	95	23	4𝜋𝜋𝜌𝜌	4𝜋𝜋𝜌𝜌	NUM
eurjchem-2297	95	24	�	�	PROPN
eurjchem-2297	95	25	1	1	NUM
eurjchem-2297	95	26	3	3	NUM
eurjchem-2297	95	27	,	,	PUNCT
eurjchem-2297	95	28	𝜉𝜉	𝜉𝜉	PROPN
eurjchem-2297	95	29	=	=	SYM
eurjchem-2297	95	30	�	�	PROPN
eurjchem-2297	95	31	𝜌𝜌𝛼𝛼−𝜌𝜌𝛽𝛽	𝜌𝜌𝛼𝛼−𝜌𝜌𝛽𝛽	NUM
eurjchem-2297	95	32	�	�	PROPN
eurjchem-2297	95	33	𝜌𝜌	𝜌𝜌	NOUN
eurjchem-2297	95	34	,	,	PUNCT
eurjchem-2297	95	35	𝑡𝑡	𝑡𝑡	PROPN
eurjchem-2297	95	36	=	=	SYM
eurjchem-2297	95	37	�	�	PROPN
eurjchem-2297	95	38	∇	∇	PROPN
eurjchem-2297	95	39	�	�	PROPN
eurjchem-2297	95	40	�	�	PROPN
eurjchem-2297	95	41	⃗	⃗	PROPN
eurjchem-2297	95	42	𝜌𝜌	𝜌𝜌	ADP
eurjchem-2297	95	43	�	�	PROPN
eurjchem-2297	95	44	2𝑘𝑘𝑠𝑠𝜌𝜌∅	2𝑘𝑘𝑠𝑠𝜌𝜌∅	NUM
eurjchem-2297	95	45	,	,	PUNCT
eurjchem-2297	95	46	∅	∅	NOUN
eurjchem-2297	95	47	=	=	SYM
eurjchem-2297	95	48	1	1	NUM
eurjchem-2297	95	49	2	2	NUM
eurjchem-2297	95	50	�	�	NOUN
eurjchem-2297	95	51	(	(	PUNCT
eurjchem-2297	95	52	1	1	NUM
eurjchem-2297	95	53	+	+	NUM
eurjchem-2297	95	54	𝜉𝜉)2	𝜉𝜉)2	PROPN
eurjchem-2297	95	55	3	3	NUM
eurjchem-2297	95	56	�	�	PROPN
eurjchem-2297	95	57	+	+	CCONJ
eurjchem-2297	95	58	(	(	PUNCT
eurjchem-2297	95	59	1	1	NUM
eurjchem-2297	95	60	−	−	PROPN
eurjchem-2297	95	61	𝜉𝜉)2	𝜉𝜉)2	PROPN
eurjchem-2297	95	62	3	3	NUM
eurjchem-2297	95	63	�	�	PROPN
eurjchem-2297	95	64	�	�	PROPN
eurjchem-2297	95	65	,	,	PUNCT
eurjchem-2297	95	66	𝐴𝐴	𝐴𝐴	PROPN
eurjchem-2297	95	67	=	=	PUNCT
eurjchem-2297	95	68	𝛽𝛽	𝛽𝛽	ADP
eurjchem-2297	95	69	𝛾𝛾	𝛾𝛾	ADP
eurjchem-2297	95	70	�	�	PROPN
eurjchem-2297	95	71	𝑒𝑒𝑥𝑥𝑒𝑒	𝑒𝑒𝑥𝑥𝑒𝑒	PROPN
eurjchem-2297	95	72	�	�	PROPN
eurjchem-2297	95	73	−𝜖𝜖𝑥𝑥	−𝜖𝜖𝑥𝑥	NOUN
eurjchem-2297	95	74	𝑢𝑢𝑢𝑢𝑖𝑖𝑒𝑒/𝛾𝛾∅3	𝑢𝑢𝑢𝑢𝑖𝑖𝑒𝑒/𝛾𝛾∅3	PROPN
eurjchem-2297	95	75	�	�	PROPN
eurjchem-2297	95	76	−	−	PROPN
eurjchem-2297	95	77	1	1	NUM
eurjchem-2297	95	78	�	�	NOUN
eurjchem-2297	95	79	−1	−1	NOUN
eurjchem-2297	95	80	,	,	PUNCT
eurjchem-2297	95	81	𝛾𝛾	𝛾𝛾	ADV
eurjchem-2297	95	82	=	=	SYM
eurjchem-2297	95	83	0.031091,𝛽𝛽	0.031091,𝛽𝛽	NUM
eurjchem-2297	95	84	=	=	SYM
eurjchem-2297	95	85	0.066725	0.066725	NUM
eurjchem-2297	95	86	.	.	PUNCT
eurjchem-2297	96	1	the	the	DET
eurjchem-2297	96	2	lyp	lyp	PROPN
eurjchem-2297	96	3	correlation	correlation	NOUN
eurjchem-2297	96	4	functional	functional	ADJ
eurjchem-2297	96	5	is	be	AUX
eurjchem-2297	96	6	derived	derive	VERB
eurjchem-2297	96	7	by	by	ADP
eurjchem-2297	96	8	considering	consider	VERB
eurjchem-2297	96	9	short	short	ADJ
eurjchem-2297	96	10	-	-	PUNCT
eurjchem-2297	96	11	range	range	NOUN
eurjchem-2297	96	12	effects	effect	NOUN
eurjchem-2297	96	13	in	in	ADP
eurjchem-2297	96	14	the	the	DET
eurjchem-2297	96	15	two	two	NUM
eurjchem-2297	96	16	-	-	PUNCT
eurjchem-2297	96	17	particle	particle	NOUN
eurjchem-2297	96	18	density	density	NOUN
eurjchem-2297	96	19	matrix	matrix	NOUN
eurjchem-2297	96	20	[	[	X
eurjchem-2297	96	21	21	21	NUM
eurjchem-2297	96	22	]	]	PUNCT
eurjchem-2297	96	23	.	.	PUNCT
eurjchem-2297	97	1	the	the	DET
eurjchem-2297	97	2	functional	functional	ADJ
eurjchem-2297	97	3	is	be	AUX
eurjchem-2297	97	4	transformed	transform	VERB
eurjchem-2297	97	5	by	by	ADP
eurjchem-2297	97	6	𝜖𝜖𝐶𝐶𝐿𝐿𝐿𝐿𝑃𝑃	𝜖𝜖𝐶𝐶𝐿𝐿𝐿𝐿𝑃𝑃	NOUN
eurjchem-2297	97	7	=	=	SYM
eurjchem-2297	98	1	−	−	PROPN
eurjchem-2297	98	2	4𝐻𝐻	4𝐻𝐻	NUM
eurjchem-2297	98	3	1+𝑑𝑑𝜌𝜌−	1+𝑑𝑑𝜌𝜌−	NUM
eurjchem-2297	98	4	1	1	NUM
eurjchem-2297	98	5	3	3	NUM
eurjchem-2297	98	6	�	�	PROPN
eurjchem-2297	98	7	𝜌𝜌𝛼𝛼𝜌𝜌𝛽𝛽	𝜌𝜌𝛼𝛼𝜌𝜌𝛽𝛽	ADV
eurjchem-2297	98	8	𝜌𝜌	𝜌𝜌	ADP
eurjchem-2297	98	9	−	−	PROPN
eurjchem-2297	98	10	211	211	NUM
eurjchem-2297	98	11	3⁄	3⁄	NUM
eurjchem-2297	98	12	𝐶𝐶𝐹𝐹𝑎𝑎𝑎𝑎𝑎𝑎(𝜌𝜌)𝜌𝜌𝛼𝛼𝜌𝜌𝛽𝛽	𝐶𝐶𝐹𝐹𝑎𝑎𝑎𝑎𝑎𝑎(𝜌𝜌)𝜌𝜌𝛼𝛼𝜌𝜌𝛽𝛽	PRON
eurjchem-2297	98	13	�	�	NOUN
eurjchem-2297	98	14	𝜌𝜌𝛼𝛼	𝜌𝜌𝛼𝛼	NOUN
eurjchem-2297	98	15	8	8	NUM
eurjchem-2297	98	16	3⁄	3⁄	NUM
eurjchem-2297	98	17	+	+	CCONJ
eurjchem-2297	98	18	𝜌𝜌𝛽𝛽	𝜌𝜌𝛽𝛽	NOUN
eurjchem-2297	98	19	8	8	NUM
eurjchem-2297	98	20	3⁄	3⁄	NUM
eurjchem-2297	98	21	�	�	NOUN
eurjchem-2297	98	22	+	+	CCONJ
eurjchem-2297	98	23	𝜕𝜕𝜖𝜖𝐶𝐶	𝜕𝜕𝜖𝜖𝐶𝐶	PRON
eurjchem-2297	98	24	𝐿𝐿𝐿𝐿𝐿𝐿	𝐿𝐿𝐿𝐿𝐿𝐿	ADJ
eurjchem-2297	98	25	𝜕𝜕𝛾𝛾𝛼𝛼𝛼𝛼	𝜕𝜕𝛾𝛾𝛼𝛼𝛼𝛼	ADJ
eurjchem-2297	98	26	𝛾𝛾𝛼𝛼𝛼𝛼	𝛾𝛾𝛼𝛼𝛼𝛼	NOUN
eurjchem-2297	98	27	+	+	CCONJ
eurjchem-2297	99	1	𝜕𝜕𝜖𝜖𝐶𝐶	𝜕𝜕𝜖𝜖𝐶𝐶	PRON
eurjchem-2297	99	2	𝐿𝐿𝐿𝐿𝐿𝐿	𝐿𝐿𝐿𝐿𝐿𝐿	ADJ
eurjchem-2297	99	3	𝜕𝜕𝛾𝛾𝛼𝛼𝛽𝛽	𝜕𝜕𝛾𝛾𝛼𝛼𝛽𝛽	VERB
eurjchem-2297	99	4	𝛾𝛾𝛼𝛼𝛽𝛽	𝛾𝛾𝛼𝛼𝛽𝛽	NOUN
eurjchem-2297	99	5	+	+	CCONJ
eurjchem-2297	99	6	𝜕𝜕𝜖𝜖𝐶𝐶	𝜕𝜕𝜖𝜖𝐶𝐶	PRON
eurjchem-2297	99	7	𝐿𝐿𝐿𝐿𝐿𝐿	𝐿𝐿𝐿𝐿𝐿𝐿	ADJ
eurjchem-2297	99	8	𝜕𝜕𝛾𝛾𝛽𝛽𝛽𝛽	𝜕𝜕𝛾𝛾𝛽𝛽𝛽𝛽	NOUN
eurjchem-2297	99	9	𝛾𝛾𝛽𝛽𝛽𝛽	𝛾𝛾𝛽𝛽𝛽𝛽	NOUN
eurjchem-2297	99	10	�	�	PROPN
eurjchem-2297	99	11	(	(	PUNCT
eurjchem-2297	99	12	14	14	NUM
eurjchem-2297	99	13	)	)	PUNCT
eurjchem-2297	99	14	where	where	SCONJ
eurjchem-2297	99	15	𝜌𝜌𝛼𝛼	𝜌𝜌𝛼𝛼	NOUN
eurjchem-2297	99	16	is	be	AUX
eurjchem-2297	99	17	the	the	DET
eurjchem-2297	99	18	spin	spin	NOUN
eurjchem-2297	99	19	up	up	ADP
eurjchem-2297	99	20	density	density	NOUN
eurjchem-2297	99	21	,	,	PUNCT
eurjchem-2297	99	22	𝜌𝜌𝛽𝛽	𝜌𝜌𝛽𝛽	PRON
eurjchem-2297	99	23	is	be	AUX
eurjchem-2297	99	24	the	the	DET
eurjchem-2297	99	25	spin	spin	NOUN
eurjchem-2297	99	26	down	down	ADP
eurjchem-2297	99	27	density	density	NOUN
eurjchem-2297	99	28	,	,	PUNCT
eurjchem-2297	99	29	𝛾𝛾𝛼𝛼𝛼𝛼	𝛾𝛾𝛼𝛼𝛼𝛼	NOUN
eurjchem-2297	99	30	,	,	PUNCT
eurjchem-2297	99	31	𝛾𝛾𝛽𝛽𝛽𝛽	𝛾𝛾𝛽𝛽𝛽𝛽	PROPN
eurjchem-2297	99	32	,	,	PUNCT
eurjchem-2297	99	33	𝛾𝛾𝛼𝛼𝛽𝛽	𝛾𝛾𝛼𝛼𝛽𝛽	PROPN
eurjchem-2297	99	34	are	be	AUX
eurjchem-2297	99	35	the	the	DET
eurjchem-2297	99	36	related	relate	VERB
eurjchem-2297	99	37	gradient	gradient	NOUN
eurjchem-2297	99	38	densities	density	NOUN
eurjchem-2297	99	39	,	,	PUNCT
eurjchem-2297	99	40	and	and	CCONJ
eurjchem-2297	99	41	the	the	DET
eurjchem-2297	99	42	constants	constant	NOUN
eurjchem-2297	99	43	take	take	VERB
eurjchem-2297	99	44	values	value	NOUN
eurjchem-2297	99	45	of	of	ADP
eurjchem-2297	99	46	𝐶𝐶𝐹𝐹	𝐶𝐶𝐹𝐹	PROPN
eurjchem-2297	99	47	=	=	PUNCT
eurjchem-2297	100	1	3	3	NUM
eurjchem-2297	100	2	10	10	NUM
eurjchem-2297	100	3	(	(	PUNCT
eurjchem-2297	100	4	3𝜋𝜋2)2	3𝜋𝜋2)2	NUM
eurjchem-2297	100	5	3	3	NUM
eurjchem-2297	100	6	�	�	NOUN
eurjchem-2297	100	7	,	,	PUNCT
eurjchem-2297	100	8	𝑎𝑎	𝑎𝑎	NOUN
eurjchem-2297	100	9	=	=	SYM
eurjchem-2297	100	10	0.04918,𝑎𝑎	0.04918,𝑎𝑎	NUM
eurjchem-2297	100	11	=	=	SYM
eurjchem-2297	100	12	0.132	0.132	NUM
eurjchem-2297	100	13	,	,	PUNCT
eurjchem-2297	100	14	𝑐𝑐	𝑐𝑐	NOUN
eurjchem-2297	100	15	=	=	PUNCT
eurjchem-2297	100	16	0.2533,𝑑𝑑	0.2533,𝑑𝑑	X
eurjchem-2297	100	17	=	=	SYM
eurjchem-2297	100	18	0.349	0.349	NUM
eurjchem-2297	100	19	while	while	SCONJ
eurjchem-2297	100	20	𝑎𝑎(𝜌𝜌	𝑎𝑎(𝜌𝜌	ADJ
eurjchem-2297	100	21	)	)	PUNCT
eurjchem-2297	100	22	equals	equal	VERB
eurjchem-2297	100	23	𝑎𝑎(𝜌𝜌	𝑎𝑎(𝜌𝜌	NOUN
eurjchem-2297	100	24	)	)	PUNCT
eurjchem-2297	101	1	=	=	PUNCT
eurjchem-2297	101	2	𝑒𝑒−𝑐𝑐𝜌𝜌	𝑒𝑒−𝑐𝑐𝜌𝜌	PROPN
eurjchem-2297	101	3	−1	−1	NOUN
eurjchem-2297	101	4	3	3	NUM
eurjchem-2297	101	5	�	�	PROPN
eurjchem-2297	101	6	1+𝑑𝑑𝜌𝜌−	1+𝑑𝑑𝜌𝜌−	NUM
eurjchem-2297	101	7	1	1	NUM
eurjchem-2297	101	8	3	3	NUM
eurjchem-2297	101	9	�	�	NOUN
eurjchem-2297	101	10	𝜌𝜌−11	𝜌𝜌−11	X
eurjchem-2297	101	11	3	3	NUM
eurjchem-2297	101	12	�	�	PROPN
eurjchem-2297	101	13	.	.	PUNCT
eurjchem-2297	102	1	in	in	ADP
eurjchem-2297	102	2	the	the	DET
eurjchem-2297	102	3	case	case	NOUN
eurjchem-2297	102	4	of	of	ADP
eurjchem-2297	102	5	the	the	DET
eurjchem-2297	102	6	hcth	hcth	NOUN
eurjchem-2297	102	7	functional	functional	ADJ
eurjchem-2297	102	8	,	,	PUNCT
eurjchem-2297	102	9	the	the	DET
eurjchem-2297	102	10	exchange	exchange	NOUN
eurjchem-2297	102	11	–	–	PUNCT
eurjchem-2297	102	12	correlation	correlation	NOUN
eurjchem-2297	102	13	form	form	NOUN
eurjchem-2297	102	14	can	can	AUX
eurjchem-2297	102	15	be	be	AUX
eurjchem-2297	102	16	obtained	obtain	VERB
eurjchem-2297	102	17	by	by	ADP
eurjchem-2297	102	18	factorizing	factorize	VERB
eurjchem-2297	102	19	the	the	DET
eurjchem-2297	102	20	post	post	ADJ
eurjchem-2297	102	21	-	-	ADJ
eurjchem-2297	102	22	local	local	ADJ
eurjchem-2297	102	23	spin	spin	NOUN
eurjchem-2297	102	24	density	density	NOUN
eurjchem-2297	102	25	approximation	approximation	NOUN
eurjchem-2297	102	26	(	(	PUNCT
eurjchem-2297	102	27	𝐹𝐹𝐿𝐿𝐺𝐺𝐿𝐿𝐺𝐺	𝐹𝐹𝐿𝐿𝐺𝐺𝐿𝐿𝐺𝐺	PROPN
eurjchem-2297	102	28	)	)	PUNCT
eurjchem-2297	103	1	[	[	X
eurjchem-2297	103	2	22	22	NUM
eurjchem-2297	103	3	]	]	PUNCT
eurjchem-2297	103	4	as	as	SCONJ
eurjchem-2297	103	5	follows	follow	VERB
eurjchem-2297	103	6	𝐸𝐸𝑥𝑥𝑥𝑥	𝐸𝐸𝑥𝑥𝑥𝑥	PROPN
eurjchem-2297	103	7	=	=	SYM
eurjchem-2297	103	8	∑	∑	PROPN
eurjchem-2297	103	9	∑	∑	PROPN
eurjchem-2297	103	10	𝐶𝐶𝑞𝑞,𝛾𝛾	𝐶𝐶𝑞𝑞,𝛾𝛾	PROPN
eurjchem-2297	103	11	∫𝐹𝐹𝐿𝐿𝐺𝐺𝐿𝐿𝐺𝐺,𝛾𝛾	∫𝐹𝐹𝐿𝐿𝐺𝐺𝐿𝐿𝐺𝐺,𝛾𝛾	PROPN
eurjchem-2297	103	12	�	�	PROPN
eurjchem-2297	103	13	𝜌𝜌𝛼𝛼	𝜌𝜌𝛼𝛼	NOUN
eurjchem-2297	103	14	,	,	PUNCT
eurjchem-2297	103	15	𝜌𝜌𝛽𝛽	𝜌𝜌𝛽𝛽	PROPN
eurjchem-2297	103	16	�	�	PROPN
eurjchem-2297	103	17	𝑓𝑓𝛾𝛾	𝑓𝑓𝛾𝛾	NOUN
eurjchem-2297	103	18	𝑞𝑞	𝑞𝑞	PROPN
eurjchem-2297	103	19	�	�	PROPN
eurjchem-2297	103	20	𝜌𝜌𝛼𝛼	𝜌𝜌𝛼𝛼	NOUN
eurjchem-2297	103	21	,	,	PUNCT
eurjchem-2297	103	22	𝜌𝜌𝛽𝛽	𝜌𝜌𝛽𝛽	PRON
eurjchem-2297	103	23	,	,	PUNCT
eurjchem-2297	103	24	𝑥𝑥𝛼𝛼2	𝑥𝑥𝛼𝛼2	PROPN
eurjchem-2297	103	25	,	,	PUNCT
eurjchem-2297	103	26	𝑥𝑥𝛽𝛽2	𝑥𝑥𝛽𝛽2	NOUN
eurjchem-2297	103	27	�	�	NOUN
eurjchem-2297	103	28	𝑑𝑑𝑟𝑟𝑚𝑚	𝑑𝑑𝑟𝑟𝑚𝑚	NOUN
eurjchem-2297	103	29	𝑞𝑞𝛾𝛾	𝑞𝑞𝛾𝛾	NOUN
eurjchem-2297	103	30	(	(	PUNCT
eurjchem-2297	103	31	15	15	NUM
eurjchem-2297	103	32	)	)	PUNCT
eurjchem-2297	103	33	in	in	ADP
eurjchem-2297	103	34	which	which	PRON
eurjchem-2297	103	35	𝑓𝑓𝛾𝛾	𝑓𝑓𝛾𝛾	NOUN
eurjchem-2297	103	36	𝑞𝑞	𝑞𝑞	PROPN
eurjchem-2297	103	37	is	be	AUX
eurjchem-2297	103	38	the	the	DET
eurjchem-2297	103	39	perturbation	perturbation	NOUN
eurjchem-2297	103	40	from	from	ADP
eurjchem-2297	103	41	the	the	DET
eurjchem-2297	103	42	uniform	uniform	ADJ
eurjchem-2297	103	43	electron	electron	NOUN
eurjchem-2297	103	44	gas	gas	NOUN
eurjchem-2297	103	45	,	,	PUNCT
eurjchem-2297	103	46	𝑥𝑥𝛼𝛼	𝑥𝑥𝛼𝛼	NOUN
eurjchem-2297	103	47	and	and	CCONJ
eurjchem-2297	103	48	𝑥𝑥𝛽𝛽	𝑥𝑥𝛽𝛽	NOUN
eurjchem-2297	103	49	are	be	AUX
eurjchem-2297	103	50	coefficients	coefficient	NOUN
eurjchem-2297	103	51	,	,	PUNCT
eurjchem-2297	103	52	which	which	PRON
eurjchem-2297	103	53	fit	fit	VERB
eurjchem-2297	103	54	to	to	ADP
eurjchem-2297	103	55	atomic	atomic	ADJ
eurjchem-2297	103	56	data	datum	NOUN
eurjchem-2297	103	57	.	.	PUNCT
eurjchem-2297	104	1	when	when	SCONJ
eurjchem-2297	104	2	equation	equation	NOUN
eurjchem-2297	104	3	(	(	PUNCT
eurjchem-2297	104	4	15	15	NUM
eurjchem-2297	104	5	)	)	PUNCT
eurjchem-2297	104	6	is	be	AUX
eurjchem-2297	104	7	applied	apply	VERB
eurjchem-2297	104	8	up	up	ADP
eurjchem-2297	104	9	to	to	ADP
eurjchem-2297	104	10	the	the	DET
eurjchem-2297	104	11	fourth	fourth	ADJ
eurjchem-2297	104	12	order	order	NOUN
eurjchem-2297	104	13	,	,	PUNCT
eurjchem-2297	104	14	15	15	NUM
eurjchem-2297	104	15	linear	linear	NOUN
eurjchem-2297	104	16	coefficients	coefficient	NOUN
eurjchem-2297	104	17	can	can	AUX
eurjchem-2297	104	18	be	be	AUX
eurjchem-2297	104	19	easily	easily	ADV
eurjchem-2297	104	20	parameterized	parameterized	ADJ
eurjchem-2297	104	21	by	by	ADP
eurjchem-2297	104	22	minimizing	minimize	VERB
eurjchem-2297	104	23	the	the	DET
eurjchem-2297	104	24	error	error	NOUN
eurjchem-2297	104	25	function	function	NOUN
eurjchem-2297	104	26	,	,	PUNCT
eurjchem-2297	104	27	𝛺𝛺	𝛺𝛺	PROPN
eurjchem-2297	104	28	as	as	SCONJ
eurjchem-2297	104	29	follows	follow	VERB
eurjchem-2297	104	30	,	,	PUNCT
eurjchem-2297	104	31	𝛺𝛺	𝛺𝛺	PROPN
eurjchem-2297	104	32	=	=	SYM
eurjchem-2297	104	33	∑	∑	PUNCT
eurjchem-2297	104	34	𝑎𝑎𝑚𝑚(𝐸𝐸𝑚𝑚𝑒𝑒𝑥𝑥𝐻𝐻𝑥𝑥𝐻𝐻	𝑎𝑎𝑚𝑚(𝐸𝐸𝑚𝑚𝑒𝑒𝑥𝑥𝐻𝐻𝑥𝑥𝐻𝐻	PROPN
eurjchem-2297	104	35	−	−	NOUN
eurjchem-2297	104	36	𝐸𝐸𝑚𝑚𝐻𝐻−𝐺𝐺)2𝑢𝑢𝑃𝑃	𝐸𝐸𝑚𝑚𝐻𝐻−𝐺𝐺)2𝑢𝑢𝑃𝑃	NOUN
eurjchem-2297	104	37	𝑚𝑚	𝑚𝑚	ADP
eurjchem-2297	104	38	+	+	ADJ
eurjchem-2297	104	39	∑	∑	PROPN
eurjchem-2297	104	40	𝑎𝑎𝑙𝑙,𝐺𝐺𝑢𝑢𝐺𝐺	𝑎𝑎𝑙𝑙,𝐺𝐺𝑢𝑢𝐺𝐺	PROPN
eurjchem-2297	104	41	𝑙𝑙,𝑥𝑥	𝑙𝑙,𝑥𝑥	PROPN
eurjchem-2297	104	42	�	�	PROPN
eurjchem-2297	104	43	𝜕𝜕𝑃𝑃𝑙𝑙	𝜕𝜕𝑃𝑃𝑙𝑙	PROPN
eurjchem-2297	104	44	𝐾𝐾−𝑆𝑆	𝐾𝐾−𝑆𝑆	VERB
eurjchem-2297	104	45	𝜕𝜕𝑥𝑥	𝜕𝜕𝑥𝑥	ADP
eurjchem-2297	104	46	�	�	PROPN
eurjchem-2297	104	47	2	2	NUM
eurjchem-2297	105	1	+	+	CCONJ
eurjchem-2297	105	2	∑	∑	PROPN
eurjchem-2297	105	3	𝑎𝑎𝑗𝑗,𝑣𝑣	𝑎𝑎𝑗𝑗,𝑣𝑣	PROPN
eurjchem-2297	105	4	𝑢𝑢𝑣𝑣	𝑢𝑢𝑣𝑣	PROPN
eurjchem-2297	105	5	𝑗𝑗,𝜎𝜎	𝑗𝑗,𝜎𝜎	PROPN
eurjchem-2297	105	6	∫	∫	PROPN
eurjchem-2297	105	7	�	�	PROPN
eurjchem-2297	105	8	𝑣𝑣𝑗𝑗,𝜎𝜎	𝑣𝑣𝑗𝑗,𝜎𝜎	PROPN
eurjchem-2297	105	9	𝑍𝑍𝑍𝑍𝑃𝑃	𝑍𝑍𝑍𝑍𝑃𝑃	PROPN
eurjchem-2297	105	10	+	+	CCONJ
eurjchem-2297	105	11	𝑘𝑘𝑗𝑗,𝜎𝜎	𝑘𝑘𝑗𝑗,𝜎𝜎	NOUN
eurjchem-2297	106	1	−	−	PROPN
eurjchem-2297	106	2	𝑣𝑣𝑗𝑗,𝜎𝜎	𝑣𝑣𝑗𝑗,𝜎𝜎	NUM
eurjchem-2297	106	3	𝐻𝐻−𝐺𝐺	𝐻𝐻−𝐺𝐺	PROPN
eurjchem-2297	106	4	�	�	PROPN
eurjchem-2297	106	5	2	2	NUM
eurjchem-2297	106	6	𝜌𝜌𝑗𝑗,𝜎𝜎	𝜌𝜌𝑗𝑗,𝜎𝜎	NOUN
eurjchem-2297	106	7	2	2	NUM
eurjchem-2297	106	8	3	3	NUM
eurjchem-2297	106	9	�	�	PROPN
eurjchem-2297	106	10	𝑑𝑑𝑟𝑟	𝑑𝑑𝑟𝑟	NOUN
eurjchem-2297	106	11	(	(	PUNCT
eurjchem-2297	106	12	16	16	NUM
eurjchem-2297	106	13	)	)	PUNCT
eurjchem-2297	106	14	the	the	DET
eurjchem-2297	106	15	first	first	ADJ
eurjchem-2297	106	16	summation	summation	NOUN
eurjchem-2297	106	17	corresponding	correspond	VERB
eurjchem-2297	106	18	to	to	ADP
eurjchem-2297	106	19	the	the	DET
eurjchem-2297	106	20	energy	energy	NOUN
eurjchem-2297	106	21	errors	error	NOUN
eurjchem-2297	106	22	,	,	PUNCT
eurjchem-2297	106	23	which	which	PRON
eurjchem-2297	106	24	can	can	AUX
eurjchem-2297	106	25	be	be	AUX
eurjchem-2297	106	26	calculated	calculate	VERB
eurjchem-2297	106	27	as	as	ADP
eurjchem-2297	106	28	a	a	DET
eurjchem-2297	106	29	difference	difference	NOUN
eurjchem-2297	106	30	between	between	ADP
eurjchem-2297	106	31	the	the	DET
eurjchem-2297	106	32	exact	exact	NOUN
eurjchem-2297	106	33	and	and	CCONJ
eurjchem-2297	106	34	the	the	DET
eurjchem-2297	106	35	calculated	calculated	ADJ
eurjchem-2297	106	36	kohn	kohn	PROPN
eurjchem-2297	106	37	-	-	PUNCT
eurjchem-2297	106	38	sham	sham	ADJ
eurjchem-2297	106	39	energies	energy	NOUN
eurjchem-2297	106	40	of	of	ADP
eurjchem-2297	106	41	a	a	DET
eurjchem-2297	106	42	property	property	NOUN
eurjchem-2297	106	43	.	.	PUNCT
eurjchem-2297	107	1	while	while	SCONJ
eurjchem-2297	107	2	the	the	DET
eurjchem-2297	107	3	second	second	ADJ
eurjchem-2297	107	4	term	term	NOUN
eurjchem-2297	107	5	defines	define	VERB
eurjchem-2297	107	6	the	the	DET
eurjchem-2297	107	7	gradient	gradient	NOUN
eurjchem-2297	107	8	error	error	NOUN
eurjchem-2297	107	9	,	,	PUNCT
eurjchem-2297	107	10	which	which	PRON
eurjchem-2297	107	11	equals	equal	VERB
eurjchem-2297	107	12	zero	zero	NUM
eurjchem-2297	107	13	at	at	ADP
eurjchem-2297	107	14	the	the	DET
eurjchem-2297	107	15	equilibrium	equilibrium	NOUN
eurjchem-2297	107	16	geometry	geometry	NOUN
eurjchem-2297	107	17	.	.	PUNCT
eurjchem-2297	108	1	the	the	DET
eurjchem-2297	108	2	final	final	ADJ
eurjchem-2297	108	3	term	term	NOUN
eurjchem-2297	108	4	describes	describe	VERB
eurjchem-2297	108	5	the	the	DET
eurjchem-2297	108	6	exchangecorrelation	exchangecorrelation	NOUN
eurjchem-2297	108	7	potential	potential	ADJ
eurjchem-2297	108	8	errors	error	NOUN
eurjchem-2297	108	9	that	that	PRON
eurjchem-2297	108	10	are	be	AUX
eurjchem-2297	108	11	mostly	mostly	ADV
eurjchem-2297	108	12	fit	fit	ADJ
eurjchem-2297	108	13	by	by	ADP
eurjchem-2297	108	14	the	the	DET
eurjchem-2297	108	15	zhaomorrison	zhaomorrison	NOUN
eurjchem-2297	108	16	-	-	PUNCT
eurjchem-2297	108	17	parr	parr	PROPN
eurjchem-2297	108	18	method	method	NOUN
eurjchem-2297	108	19	at	at	ADP
eurjchem-2297	108	20	high	high	ADJ
eurjchem-2297	108	21	ab	ab	PROPN
eurjchem-2297	108	22	initio	initio	NOUN
eurjchem-2297	108	23	densities	density	NOUN
eurjchem-2297	108	24	.	.	PUNCT
eurjchem-2297	109	1	340	340	NUM
eurjchem-2297	109	2	eshraq	eshraq	PROPN
eurjchem-2297	109	3	ahmed	ahmed	PROPN
eurjchem-2297	109	4	abdullah	abdullah	PROPN
eurjchem-2297	109	5	/	/	SYM
eurjchem-2297	109	6	european	european	PROPN
eurjchem-2297	109	7	journal	journal	PROPN
eurjchem-2297	109	8	of	of	ADP
eurjchem-2297	109	9	chemistry	chemistry	NOUN
eurjchem-2297	109	10	13	13	NUM
eurjchem-2297	109	11	(	(	PUNCT
eurjchem-2297	109	12	3	3	NUM
eurjchem-2297	109	13	)	)	PUNCT
eurjchem-2297	109	14	(	(	PUNCT
eurjchem-2297	109	15	2022	2022	NUM
eurjchem-2297	109	16	)	)	PUNCT
eurjchem-2297	109	17	337	337	NUM
eurjchem-2297	109	18	-	-	SYM
eurjchem-2297	109	19	350	350	NUM
eurjchem-2297	109	20	2022	2022	NUM
eurjchem-2297	109	21	–	–	PUNCT
eurjchem-2297	109	22	european	european	ADJ
eurjchem-2297	109	23	journal	journal	NOUN
eurjchem-2297	109	24	of	of	ADP
eurjchem-2297	109	25	chemistry	chemistry	NOUN
eurjchem-2297	109	26	–	–	PUNCT
eurjchem-2297	109	27	cc	cc	NOUN
eurjchem-2297	109	28	by	by	ADP
eurjchem-2297	109	29	nc	nc	PROPN
eurjchem-2297	109	30	–	–	PUNCT
eurjchem-2297	109	31	doi	doi	NOUN
eurjchem-2297	109	32	:	:	PUNCT
eurjchem-2297	109	33	10.5155	10.5155	NUM
eurjchem-2297	109	34	/	/	SYM
eurjchem-2297	109	35	eurjchem.13.3.337	eurjchem.13.3.337	NUM
eurjchem-2297	109	36	-	-	SYM
eurjchem-2297	109	37	350.2297	350.2297	NUM
eurjchem-2297	109	38	table	table	NOUN
eurjchem-2297	109	39	1	1	NUM
eurjchem-2297	109	40	.	.	PUNCT
eurjchem-2297	109	41	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	109	42	lattice	lattice	PROPN
eurjchem-2297	109	43	parameters	parameter	NOUN
eurjchem-2297	109	44	determined	determine	VERB
eurjchem-2297	109	45	using	use	VERB
eurjchem-2297	109	46	the	the	DET
eurjchem-2297	109	47	uff	uff	PROPN
eurjchem-2297	109	48	molecular	molecular	ADJ
eurjchem-2297	109	49	mechanics	mechanic	NOUN
eurjchem-2297	109	50	simulation	simulation	NOUN
eurjchem-2297	109	51	.	.	PUNCT
eurjchem-2297	110	1	the	the	DET
eurjchem-2297	110	2	calculated	calculated	ADJ
eurjchem-2297	110	3	values	value	NOUN
eurjchem-2297	110	4	are	be	AUX
eurjchem-2297	110	5	compared	compare	VERB
eurjchem-2297	110	6	with	with	ADP
eurjchem-2297	110	7	the	the	DET
eurjchem-2297	110	8	current	current	ADJ
eurjchem-2297	110	9	experimental	experimental	ADJ
eurjchem-2297	110	10	results	result	NOUN
eurjchem-2297	110	11	of	of	ADP
eurjchem-2297	110	12	the	the	DET
eurjchem-2297	110	13	un	un	ADJ
eurjchem-2297	110	14	-	-	ADJ
eurjchem-2297	110	15	optimized	optimize	VERB
eurjchem-2297	110	16	structure	structure	NOUN
eurjchem-2297	110	17	.	.	PUNCT
eurjchem-2297	111	1	cell	cell	NOUN
eurjchem-2297	111	2	parameters	parameter	NOUN
eurjchem-2297	111	3	uff	uff	PROPN
eurjchem-2297	111	4	molecular	molecular	ADJ
eurjchem-2297	111	5	mechanics	mechanic	NOUN
eurjchem-2297	111	6	experimental	experimental	ADJ
eurjchem-2297	111	7	lattice	lattice	NOUN
eurjchem-2297	112	1	[	[	X
eurjchem-2297	112	2	7	7	X
eurjchem-2297	112	3	]	]	X
eurjchem-2297	112	4	a	a	DET
eurjchem-2297	112	5	(	(	PUNCT
eurjchem-2297	112	6	å	å	NOUN
eurjchem-2297	112	7	)	)	PUNCT
eurjchem-2297	112	8	8.3698	8.3698	NUM
eurjchem-2297	112	9	8.5846	8.5846	NUM
eurjchem-2297	112	10	b	b	X
eurjchem-2297	112	11	(	(	PUNCT
eurjchem-2297	112	12	å	å	NOUN
eurjchem-2297	112	13	)	)	PUNCT
eurjchem-2297	112	14	23.0286	23.0286	NUM
eurjchem-2297	112	15	23.3846	23.3846	NUM
eurjchem-2297	112	16	c	c	X
eurjchem-2297	112	17	(	(	PUNCT
eurjchem-2297	112	18	å	å	NOUN
eurjchem-2297	112	19	)	)	PUNCT
eurjchem-2297	112	20	5.2597	5.2597	NUM
eurjchem-2297	112	21	5.5422	5.5422	NUM
eurjchem-2297	112	22	𝛼𝛼	𝛼𝛼	PART
eurjchem-2297	112	23	(	(	PUNCT
eurjchem-2297	112	24	°	°	PROPN
eurjchem-2297	112	25	)	)	PUNCT
eurjchem-2297	112	26	90	90	NUM
eurjchem-2297	112	27	90	90	NUM
eurjchem-2297	112	28	𝛽𝛽	𝛽𝛽	X
eurjchem-2297	112	29	(	(	PUNCT
eurjchem-2297	112	30	°	°	PROPN
eurjchem-2297	112	31	)	)	PUNCT
eurjchem-2297	112	32	110.956	110.956	NUM
eurjchem-2297	112	33	108.103	108.103	NUM
eurjchem-2297	112	34	𝛾𝛾	𝛾𝛾	NOUN
eurjchem-2297	112	35	(	(	PUNCT
eurjchem-2297	112	36	°	°	PROPN
eurjchem-2297	112	37	)	)	PUNCT
eurjchem-2297	112	38	90	90	NUM
eurjchem-2297	112	39	90	90	NUM
eurjchem-2297	112	40	cell	cell	NOUN
eurjchem-2297	112	41	volume	volume	NOUN
eurjchem-2297	112	42	(	(	PUNCT
eurjchem-2297	112	43	å3	å3	PROPN
eurjchem-2297	112	44	)	)	PUNCT
eurjchem-2297	112	45	946.71	946.71	NUM
eurjchem-2297	112	46	1057.51	1057.51	NUM
eurjchem-2297	112	47	table	table	NOUN
eurjchem-2297	112	48	2	2	NUM
eurjchem-2297	112	49	.	.	PUNCT
eurjchem-2297	112	50	band	band	NOUN
eurjchem-2297	112	51	gaps	gap	NOUN
eurjchem-2297	112	52	evaluation	evaluation	NOUN
eurjchem-2297	112	53	using	use	VERB
eurjchem-2297	112	54	different	different	ADJ
eurjchem-2297	112	55	exchange	exchange	NOUN
eurjchem-2297	112	56	correlation	correlation	NOUN
eurjchem-2297	112	57	functionals	functional	NOUN
eurjchem-2297	112	58	and	and	CCONJ
eurjchem-2297	112	59	k	k	ADJ
eurjchem-2297	112	60	-	-	PUNCT
eurjchem-2297	112	61	point	point	NOUN
eurjchem-2297	112	62	grids	grid	NOUN
eurjchem-2297	112	63	band	band	NOUN
eurjchem-2297	112	64	gap	gap	NOUN
eurjchem-2297	112	65	(	(	PUNCT
eurjchem-2297	112	66	ev	ev	NOUN
eurjchem-2297	112	67	)	)	PUNCT
eurjchem-2297	112	68	at	at	ADP
eurjchem-2297	112	69	gga	gga	PROPN
eurjchem-2297	112	70	/	/	SYM
eurjchem-2297	112	71	gamma	gamma	NOUN
eurjchem-2297	112	72	-	-	PUNCT
eurjchem-2297	112	73	point	point	NOUN
eurjchem-2297	112	74	experiment	experiment	NOUN
eurjchem-2297	112	75	predicted	predict	VERB
eurjchem-2297	112	76	functional	functional	ADJ
eurjchem-2297	112	77	pbe	pbe	PROPN
eurjchem-2297	112	78	blyp	blyp	PROPN
eurjchem-2297	112	79	hcth	hcth	PROPN
eurjchem-2297	112	80	uv	uv	NOUN
eurjchem-2297	112	81	-	-	PUNCT
eurjchem-2297	112	82	vis	vis	X
eurjchem-2297	112	83	un	un	PROPN
eurjchem-2297	112	84	-	-	ADJ
eurjchem-2297	112	85	optimized	optimize	VERB
eurjchem-2297	112	86	2.664	2.664	NUM
eurjchem-2297	112	87	2.615	2.615	NUM
eurjchem-2297	112	88	2.775	2.775	NUM
eurjchem-2297	112	89	2.82	2.82	NUM
eurjchem-2297	112	90	2.7	2.7	NUM
eurjchem-2297	112	91	-	-	SYM
eurjchem-2297	112	92	2.9	2.9	NUM
eurjchem-2297	112	93	[	[	SYM
eurjchem-2297	112	94	4	4	NUM
eurjchem-2297	112	95	]	]	PUNCT
eurjchem-2297	112	96	optimized	optimize	VERB
eurjchem-2297	112	97	1.306	1.306	NUM
eurjchem-2297	112	98	1.429	1.429	NUM
eurjchem-2297	112	99	1.418	1.418	NUM
eurjchem-2297	112	100	3.1	3.1	NUM
eurjchem-2297	112	101	[	[	X
eurjchem-2297	112	102	2	2	NUM
eurjchem-2297	112	103	]	]	PUNCT
eurjchem-2297	112	104	band	band	NOUN
eurjchem-2297	112	105	gap	gap	NOUN
eurjchem-2297	112	106	(	(	PUNCT
eurjchem-2297	112	107	ev	ev	NOUN
eurjchem-2297	112	108	)	)	PUNCT
eurjchem-2297	112	109	at	at	ADP
eurjchem-2297	112	110	gga	gga	PROPN
eurjchem-2297	112	111	/	/	SYM
eurjchem-2297	112	112	hcth	hcth	NOUN
eurjchem-2297	112	113	level	level	NOUN
eurjchem-2297	112	114	of	of	ADP
eurjchem-2297	112	115	theory	theory	NOUN
eurjchem-2297	112	116	k	k	NOUN
eurjchem-2297	112	117	-	-	PUNCT
eurjchem-2297	112	118	point	point	NOUN
eurjchem-2297	112	119	grid	grid	NOUN
eurjchem-2297	112	120	coarse	coarse	NOUN
eurjchem-2297	112	121	2×1×3	2×1×3	NUM
eurjchem-2297	112	122	medium	medium	NOUN
eurjchem-2297	112	123	2×1×4	2×1×4	NUM
eurjchem-2297	112	124	fine	fine	ADJ
eurjchem-2297	112	125	3×1×5	3×1×5	NUM
eurjchem-2297	112	126	un	un	ADJ
eurjchem-2297	112	127	-	-	ADJ
eurjchem-2297	112	128	optimized	optimize	VERB
eurjchem-2297	112	129	2.843	2.843	NUM
eurjchem-2297	112	130	2.843	2.843	NUM
eurjchem-2297	112	131	2.843	2.843	NUM
eurjchem-2297	112	132	optimized	optimize	VERB
eurjchem-2297	112	133	1.508	1.508	NUM
eurjchem-2297	112	134	1.508	1.508	NUM
eurjchem-2297	112	135	1.508	1.508	NUM
eurjchem-2297	112	136	the	the	DET
eurjchem-2297	112	137	constant	constant	ADJ
eurjchem-2297	112	138	𝑘𝑘𝑗𝑗,𝜎𝜎	𝑘𝑘𝑗𝑗,𝜎𝜎	NOUN
eurjchem-2297	112	139	shows	show	VERB
eurjchem-2297	112	140	the	the	DET
eurjchem-2297	112	141	effect	effect	NOUN
eurjchem-2297	112	142	of	of	ADP
eurjchem-2297	112	143	quantum	quantum	NOUN
eurjchem-2297	112	144	-	-	ADJ
eurjchem-2297	112	145	mechanical	mechanical	ADJ
eurjchem-2297	112	146	integer	integer	NOUN
eurjchem-2297	112	147	discontinuity	discontinuity	NOUN
eurjchem-2297	112	148	.	.	PUNCT
eurjchem-2297	113	1	all	all	DET
eurjchem-2297	113	2	these	these	DET
eurjchem-2297	113	3	contributions	contribution	NOUN
eurjchem-2297	113	4	should	should	AUX
eurjchem-2297	113	5	be	be	AUX
eurjchem-2297	113	6	weighted	weight	VERB
eurjchem-2297	113	7	by	by	ADP
eurjchem-2297	113	8	suitable	suitable	ADJ
eurjchem-2297	113	9	weights	weight	NOUN
eurjchem-2297	113	10	of	of	ADP
eurjchem-2297	113	11	𝑎𝑎𝑚𝑚	𝑎𝑎𝑚𝑚	NOUN
eurjchem-2297	113	12	,	,	PUNCT
eurjchem-2297	113	13	𝑎𝑎𝐿𝐿,𝐺𝐺	𝑎𝑎𝐿𝐿,𝐺𝐺	NOUN
eurjchem-2297	113	14	and	and	CCONJ
eurjchem-2297	113	15	𝑎𝑎𝑗𝑗,𝑣𝑣	𝑎𝑎𝑗𝑗,𝑣𝑣	PROPN
eurjchem-2297	113	16	,	,	PUNCT
eurjchem-2297	113	17	respectively	respectively	ADV
eurjchem-2297	113	18	.	.	PUNCT
eurjchem-2297	114	1	2.3.2	2.3.2	X
eurjchem-2297	114	2	.	.	X
eurjchem-2297	114	3	molecular	molecular	ADJ
eurjchem-2297	114	4	mechanics	mechanic	NOUN
eurjchem-2297	114	5	method	method	VERB
eurjchem-2297	114	6	the	the	DET
eurjchem-2297	114	7	molecular	molecular	ADJ
eurjchem-2297	114	8	mechanics	mechanic	NOUN
eurjchem-2297	114	9	method	method	NOUN
eurjchem-2297	114	10	is	be	AUX
eurjchem-2297	114	11	a	a	DET
eurjchem-2297	114	12	non	non	ADJ
eurjchem-2297	114	13	-	-	ADJ
eurjchem-2297	114	14	electron	electron	ADJ
eurjchem-2297	114	15	hamiltonian	hamiltonian	ADJ
eurjchem-2297	114	16	approach	approach	NOUN
eurjchem-2297	114	17	,	,	PUNCT
eurjchem-2297	114	18	which	which	PRON
eurjchem-2297	114	19	deals	deal	VERB
eurjchem-2297	114	20	with	with	ADP
eurjchem-2297	114	21	a	a	DET
eurjchem-2297	114	22	molecule	molecule	NOUN
eurjchem-2297	114	23	or	or	CCONJ
eurjchem-2297	114	24	solid	solid	ADJ
eurjchem-2297	114	25	as	as	ADP
eurjchem-2297	114	26	a	a	DET
eurjchem-2297	114	27	collection	collection	NOUN
eurjchem-2297	114	28	of	of	ADP
eurjchem-2297	114	29	atoms	atom	NOUN
eurjchem-2297	114	30	that	that	PRON
eurjchem-2297	114	31	held	hold	VERB
eurjchem-2297	114	32	together	together	ADV
eurjchem-2297	114	33	.	.	PUNCT
eurjchem-2297	115	1	the	the	DET
eurjchem-2297	115	2	ground	ground	NOUN
eurjchem-2297	115	3	-	-	PUNCT
eurjchem-2297	115	4	state	state	NOUN
eurjchem-2297	115	5	energy	energy	NOUN
eurjchem-2297	115	6	in	in	ADP
eurjchem-2297	115	7	the	the	DET
eurjchem-2297	115	8	molecular	molecular	ADJ
eurjchem-2297	115	9	mechanics	mechanic	NOUN
eurjchem-2297	115	10	approach	approach	NOUN
eurjchem-2297	115	11	is	be	AUX
eurjchem-2297	115	12	evaluated	evaluate	VERB
eurjchem-2297	115	13	in	in	ADP
eurjchem-2297	115	14	terms	term	NOUN
eurjchem-2297	115	15	of	of	ADP
eurjchem-2297	115	16	the	the	DET
eurjchem-2297	115	17	force	force	NOUN
eurjchem-2297	115	18	constants	constant	NOUN
eurjchem-2297	115	19	that	that	PRON
eurjchem-2297	115	20	describe	describe	VERB
eurjchem-2297	115	21	the	the	DET
eurjchem-2297	115	22	interatomic	interatomic	ADJ
eurjchem-2297	115	23	interactions	interaction	NOUN
eurjchem-2297	115	24	.	.	PUNCT
eurjchem-2297	116	1	different	different	ADJ
eurjchem-2297	116	2	molecular	molecular	ADJ
eurjchem-2297	116	3	mechanics	mechanic	NOUN
eurjchem-2297	116	4	force	force	NOUN
eurjchem-2297	116	5	fields	field	NOUN
eurjchem-2297	116	6	are	be	AUX
eurjchem-2297	116	7	incorporated	incorporate	VERB
eurjchem-2297	116	8	in	in	ADP
eurjchem-2297	116	9	the	the	DET
eurjchem-2297	116	10	material	material	NOUN
eurjchem-2297	116	11	studio	studio	NOUN
eurjchem-2297	116	12	software	software	NOUN
eurjchem-2297	116	13	modules	module	NOUN
eurjchem-2297	116	14	such	such	ADJ
eurjchem-2297	116	15	as	as	ADP
eurjchem-2297	116	16	;	;	PUNCT
eurjchem-2297	116	17	the	the	DET
eurjchem-2297	116	18	universal	universal	ADJ
eurjchem-2297	116	19	force	force	NOUN
eurjchem-2297	116	20	field	field	NOUN
eurjchem-2297	116	21	(	(	PUNCT
eurjchem-2297	116	22	uff	uff	PROPN
eurjchem-2297	116	23	)	)	PUNCT
eurjchem-2297	116	24	,	,	PUNCT
eurjchem-2297	116	25	the	the	DET
eurjchem-2297	116	26	condensed	condense	VERB
eurjchem-2297	116	27	phase	phase	NOUN
eurjchem-2297	116	28	optimized	optimize	VERB
eurjchem-2297	116	29	molecular	molecular	ADJ
eurjchem-2297	116	30	potentials	potential	NOUN
eurjchem-2297	116	31	for	for	ADP
eurjchem-2297	116	32	atomic	atomic	ADJ
eurjchem-2297	116	33	simulation	simulation	NOUN
eurjchem-2297	116	34	studies	study	NOUN
eurjchem-2297	116	35	(	(	PUNCT
eurjchem-2297	116	36	compass	compass	NOUN
eurjchem-2297	116	37	)	)	PUNCT
eurjchem-2297	116	38	and	and	CCONJ
eurjchem-2297	116	39	the	the	DET
eurjchem-2297	116	40	deriding	deriding	NOUN
eurjchem-2297	116	41	[	[	X
eurjchem-2297	116	42	23	23	NUM
eurjchem-2297	116	43	]	]	PUNCT
eurjchem-2297	116	44	.	.	PUNCT
eurjchem-2297	117	1	in	in	ADP
eurjchem-2297	117	2	the	the	DET
eurjchem-2297	117	3	uff	uff	PROPN
eurjchem-2297	117	4	code	code	PROPN
eurjchem-2297	117	5	,	,	PUNCT
eurjchem-2297	117	6	the	the	DET
eurjchem-2297	117	7	functional	functional	ADJ
eurjchem-2297	117	8	form	form	NOUN
eurjchem-2297	117	9	of	of	ADP
eurjchem-2297	117	10	the	the	DET
eurjchem-2297	117	11	total	total	ADJ
eurjchem-2297	117	12	energy	energy	NOUN
eurjchem-2297	117	13	is	be	AUX
eurjchem-2297	117	14	given	give	VERB
eurjchem-2297	117	15	by	by	ADP
eurjchem-2297	117	16	𝐸𝐸𝐻𝐻𝑈𝑈𝐹𝐹𝐹𝐹	𝐸𝐸𝐻𝐻𝑈𝑈𝐹𝐹𝐹𝐹	NOUN
eurjchem-2297	117	17	=	=	PUNCT
eurjchem-2297	117	18	𝐸𝐸𝑅𝑅	𝐸𝐸𝑅𝑅	PROPN
eurjchem-2297	117	19	+	+	CCONJ
eurjchem-2297	118	1	𝐸𝐸𝜃𝜃	𝐸𝐸𝜃𝜃	PROPN
eurjchem-2297	118	2	+	+	NUM
eurjchem-2297	118	3	𝐸𝐸∅	𝐸𝐸∅	NOUN
eurjchem-2297	118	4	+	+	CCONJ
eurjchem-2297	118	5	𝐸𝐸𝑤𝑤	𝐸𝐸𝑤𝑤	PROPN
eurjchem-2297	119	1	+	+	PUNCT
eurjchem-2297	119	2	𝐸𝐸𝑣𝑣𝑑𝑑𝑣𝑣	𝐸𝐸𝑣𝑣𝑑𝑑𝑣𝑣	PROPN
eurjchem-2297	119	3	+	+	CCONJ
eurjchem-2297	119	4	𝐸𝐸𝑒𝑒𝑙𝑙	𝐸𝐸𝑒𝑒𝑙𝑙	PROPN
eurjchem-2297	119	5	(	(	PUNCT
eurjchem-2297	119	6	17	17	NUM
eurjchem-2297	119	7	)	)	PUNCT
eurjchem-2297	119	8	=	=	SYM
eurjchem-2297	119	9	1	1	NUM
eurjchem-2297	119	10	2	2	NUM
eurjchem-2297	119	11	𝑘𝑘𝐼𝐼𝐼𝐼	𝑘𝑘𝐼𝐼𝐼𝐼	NOUN
eurjchem-2297	119	12	�	�	NOUN
eurjchem-2297	119	13	𝑟𝑟	𝑟𝑟	ADP
eurjchem-2297	119	14	−	−	PROPN
eurjchem-2297	119	15	𝑟𝑟𝐼𝐼𝐼𝐼	𝑟𝑟𝐼𝐼𝐼𝐼	PROPN
eurjchem-2297	119	16	�	�	PROPN
eurjchem-2297	119	17	2	2	NUM
eurjchem-2297	119	18	+	+	NUM
eurjchem-2297	119	19	𝑘𝑘𝐼𝐼𝐼𝐼𝐻𝐻	𝑘𝑘𝐼𝐼𝐼𝐼𝐻𝐻	NOUN
eurjchem-2297	119	20	∑	∑	PUNCT
eurjchem-2297	120	1	𝐶𝐶𝑢𝑢𝐶𝐶𝐶𝐶𝑠𝑠𝐶𝐶𝑚𝑚	𝐶𝐶𝑢𝑢𝐶𝐶𝐶𝐶𝑠𝑠𝐶𝐶𝑚𝑚	NOUN
eurjchem-2297	120	2	𝑢𝑢=0	𝑢𝑢=0	NOUN
eurjchem-2297	120	3	+	+	CCONJ
eurjchem-2297	120	4	𝑘𝑘𝐼𝐼𝐼𝐼𝐻𝐻𝐿𝐿	𝑘𝑘𝐼𝐼𝐼𝐼𝐻𝐻𝐿𝐿	PROPN
eurjchem-2297	120	5	∑	∑	PUNCT
eurjchem-2297	120	6	𝐶𝐶𝑢𝑢𝐶𝐶𝐶𝐶𝑠𝑠𝑚𝑚∅𝐼𝐼𝐼𝐼𝐻𝐻𝐿𝐿𝑚𝑚	𝐶𝐶𝑢𝑢𝐶𝐶𝐶𝐶𝑠𝑠𝑚𝑚∅𝐼𝐼𝐼𝐼𝐻𝐻𝐿𝐿𝑚𝑚	PROPN
eurjchem-2297	120	7	𝑢𝑢=0	𝑢𝑢=0	PROPN
eurjchem-2297	120	8	+	+	CCONJ
eurjchem-2297	120	9	𝑘𝑘𝐼𝐼𝐼𝐼𝐻𝐻𝐿𝐿	𝑘𝑘𝐼𝐼𝐼𝐼𝐻𝐻𝐿𝐿	PROPN
eurjchem-2297	120	10	�	�	PROPN
eurjchem-2297	120	11	𝐶𝐶0	𝐶𝐶0	PROPN
eurjchem-2297	120	12	+	+	CCONJ
eurjchem-2297	120	13	𝐶𝐶1𝐶𝐶𝐶𝐶𝑠𝑠𝑎𝑎𝐼𝐼𝐼𝐼𝐻𝐻𝐿𝐿	𝐶𝐶1𝐶𝐶𝐶𝐶𝑠𝑠𝑎𝑎𝐼𝐼𝐼𝐼𝐻𝐻𝐿𝐿	NUM
eurjchem-2297	120	14	+	+	SYM
eurjchem-2297	120	15	𝐶𝐶2𝐶𝐶𝐶𝐶𝑠𝑠2𝑎𝑎𝐼𝐼𝐼𝐼𝐻𝐻𝐿𝐿	𝐶𝐶2𝐶𝐶𝐶𝐶𝑠𝑠2𝑎𝑎𝐼𝐼𝐼𝐼𝐻𝐻𝐿𝐿	NUM
eurjchem-2297	120	16	�	�	PROPN
eurjchem-2297	120	17	+	+	CCONJ
eurjchem-2297	120	18	𝐷𝐷𝐼𝐼𝐼𝐼	𝐷𝐷𝐼𝐼𝐼𝐼	PROPN
eurjchem-2297	120	19	�	�	PROPN
eurjchem-2297	120	20	−2	−2	PROPN
eurjchem-2297	120	21	�	�	PROPN
eurjchem-2297	120	22	𝑥𝑥𝐼𝐼𝐼𝐼	𝑥𝑥𝐼𝐼𝐼𝐼	NOUN
eurjchem-2297	120	23	𝑥𝑥	𝑥𝑥	ADP
eurjchem-2297	120	24	�	�	PROPN
eurjchem-2297	120	25	6	6	NUM
eurjchem-2297	120	26	+	+	NUM
eurjchem-2297	120	27	�	�	NOUN
eurjchem-2297	120	28	𝑥𝑥𝐼𝐼𝐼𝐼	𝑥𝑥𝐼𝐼𝐼𝐼	NOUN
eurjchem-2297	120	29	𝑥𝑥	𝑥𝑥	ADP
eurjchem-2297	120	30	�	�	PROPN
eurjchem-2297	120	31	12	12	NUM
eurjchem-2297	120	32	�	�	PROPN
eurjchem-2297	120	33	+	+	CCONJ
eurjchem-2297	120	34	332.0637	332.0637	NUM
eurjchem-2297	120	35	𝑄𝑄𝑖𝑖𝑄𝑄𝑗𝑗	𝑄𝑄𝑖𝑖𝑄𝑄𝑗𝑗	ADJ
eurjchem-2297	120	36	𝜀𝜀𝑅𝑅𝑖𝑖𝑗𝑗	𝜀𝜀𝑅𝑅𝑖𝑖𝑗𝑗	NOUN
eurjchem-2297	120	37	(	(	PUNCT
eurjchem-2297	120	38	18	18	NUM
eurjchem-2297	120	39	)	)	PUNCT
eurjchem-2297	120	40	where	where	SCONJ
eurjchem-2297	120	41	𝐶𝐶	𝐶𝐶	PROPN
eurjchem-2297	120	42	is	be	AUX
eurjchem-2297	120	43	the	the	DET
eurjchem-2297	120	44	periodic	periodic	ADJ
eurjchem-2297	120	45	angle	angle	NOUN
eurjchem-2297	120	46	in	in	ADP
eurjchem-2297	120	47	a	a	DET
eurjchem-2297	120	48	fourier	fourier	NOUN
eurjchem-2297	120	49	expression	expression	NOUN
eurjchem-2297	120	50	,	,	PUNCT
eurjchem-2297	120	51	𝐶𝐶𝑢𝑢	𝐶𝐶𝑢𝑢	PROPN
eurjchem-2297	120	52	is	be	AUX
eurjchem-2297	120	53	the	the	DET
eurjchem-2297	120	54	expansion	expansion	NOUN
eurjchem-2297	120	55	coefficient	coefficient	NOUN
eurjchem-2297	120	56	,	,	PUNCT
eurjchem-2297	120	57	𝑎𝑎𝐼𝐼𝐼𝐼𝐻𝐻𝐿𝐿	𝑎𝑎𝐼𝐼𝐼𝐼𝐻𝐻𝐿𝐿	PROPN
eurjchem-2297	120	58	is	be	AUX
eurjchem-2297	120	59	the	the	DET
eurjchem-2297	120	60	angle	angle	NOUN
eurjchem-2297	120	61	between	between	ADP
eurjchem-2297	120	62	il	il	PROPN
eurjchem-2297	120	63	axis	axis	PROPN
eurjchem-2297	120	64	and	and	CCONJ
eurjchem-2297	120	65	ijkl	ijkl	PROPN
eurjchem-2297	120	66	plane	plane	NOUN
eurjchem-2297	120	67	,	,	PUNCT
eurjchem-2297	120	68	𝐷𝐷𝐼𝐼𝐼𝐼	𝐷𝐷𝐼𝐼𝐼𝐼	PROPN
eurjchem-2297	120	69	is	be	AUX
eurjchem-2297	120	70	the	the	DET
eurjchem-2297	120	71	van	van	PROPN
eurjchem-2297	120	72	der	der	ADJ
eurjchem-2297	120	73	waals	waal	NOUN
eurjchem-2297	120	74	depth	depth	NOUN
eurjchem-2297	120	75	,	,	PUNCT
eurjchem-2297	120	76	𝑥𝑥𝐼𝐼𝐼𝐼	𝑥𝑥𝐼𝐼𝐼𝐼	NOUN
eurjchem-2297	120	77	is	be	AUX
eurjchem-2297	120	78	the	the	DET
eurjchem-2297	120	79	van	van	PROPN
eurjchem-2297	120	80	der	der	NOUN
eurjchem-2297	120	81	waals	waal	NOUN
eurjchem-2297	120	82	bond	bond	NOUN
eurjchem-2297	120	83	length	length	NOUN
eurjchem-2297	120	84	,	,	PUNCT
eurjchem-2297	120	85	𝑄𝑄𝑖𝑖	𝑄𝑄𝑖𝑖	PROPN
eurjchem-2297	120	86	,	,	PUNCT
eurjchem-2297	120	87	𝑄𝑄𝑗𝑗	𝑄𝑄𝑗𝑗	PROPN
eurjchem-2297	120	88	are	be	AUX
eurjchem-2297	120	89	the	the	DET
eurjchem-2297	120	90	atomic	atomic	ADJ
eurjchem-2297	120	91	charges	charge	NOUN
eurjchem-2297	120	92	in	in	ADP
eurjchem-2297	120	93	electron	electron	NOUN
eurjchem-2297	120	94	units	unit	NOUN
eurjchem-2297	120	95	,	,	PUNCT
eurjchem-2297	120	96	𝑅𝑅𝑖𝑖𝑗𝑗	𝑅𝑅𝑖𝑖𝑗𝑗	PRON
eurjchem-2297	120	97	is	be	AUX
eurjchem-2297	120	98	the	the	DET
eurjchem-2297	120	99	distance	distance	NOUN
eurjchem-2297	120	100	in	in	ADP
eurjchem-2297	120	101	angstrom	angstrom	NOUN
eurjchem-2297	120	102	and	and	CCONJ
eurjchem-2297	120	103	𝜀𝜀	𝜀𝜀	PRON
eurjchem-2297	120	104	is	be	AUX
eurjchem-2297	120	105	the	the	DET
eurjchem-2297	120	106	dielectric	dielectric	ADJ
eurjchem-2297	120	107	constant	constant	ADJ
eurjchem-2297	120	108	.	.	PUNCT
eurjchem-2297	121	1	the	the	DET
eurjchem-2297	121	2	first	first	ADJ
eurjchem-2297	121	3	term	term	NOUN
eurjchem-2297	121	4	describes	describe	VERB
eurjchem-2297	121	5	the	the	DET
eurjchem-2297	121	6	bond	bond	NOUN
eurjchem-2297	121	7	stretching	stretch	VERB
eurjchem-2297	121	8	between	between	ADP
eurjchem-2297	121	9	atoms	atom	NOUN
eurjchem-2297	121	10	in	in	ADP
eurjchem-2297	121	11	the	the	DET
eurjchem-2297	121	12	molecule	molecule	NOUN
eurjchem-2297	121	13	or	or	CCONJ
eurjchem-2297	121	14	solid	solid	ADJ
eurjchem-2297	121	15	.	.	PUNCT
eurjchem-2297	122	1	the	the	DET
eurjchem-2297	122	2	following	follow	VERB
eurjchem-2297	122	3	three	three	NUM
eurjchem-2297	122	4	terms	term	NOUN
eurjchem-2297	122	5	use	use	VERB
eurjchem-2297	122	6	the	the	DET
eurjchem-2297	122	7	fourier	fourier	ADJ
eurjchem-2297	122	8	cosine	cosine	NOUN
eurjchem-2297	122	9	expansion	expansion	NOUN
eurjchem-2297	122	10	to	to	PART
eurjchem-2297	122	11	describe	describe	VERB
eurjchem-2297	122	12	angle	angle	NOUN
eurjchem-2297	122	13	bonding	bonding	NOUN
eurjchem-2297	122	14	,	,	PUNCT
eurjchem-2297	122	15	torsion	torsion	NOUN
eurjchem-2297	122	16	about	about	ADP
eurjchem-2297	122	17	bonds	bond	NOUN
eurjchem-2297	122	18	,	,	PUNCT
eurjchem-2297	122	19	and	and	CCONJ
eurjchem-2297	122	20	inversions	inversion	NOUN
eurjchem-2297	122	21	.	.	PUNCT
eurjchem-2297	123	1	the	the	DET
eurjchem-2297	123	2	non	non	ADJ
eurjchem-2297	123	3	-	-	ADJ
eurjchem-2297	123	4	bonded	bond	VERB
eurjchem-2297	123	5	interactions	interaction	NOUN
eurjchem-2297	123	6	;	;	PUNCT
eurjchem-2297	123	7	van	van	PROPN
eurjchem-2297	123	8	der	der	NOUN
eurjchem-2297	123	9	waals	waal	NOUN
eurjchem-2297	123	10	and	and	CCONJ
eurjchem-2297	123	11	electrostatic	electrostatic	ADJ
eurjchem-2297	123	12	,	,	PUNCT
eurjchem-2297	123	13	which	which	PRON
eurjchem-2297	123	14	determine	determine	VERB
eurjchem-2297	123	15	attraction	attraction	NOUN
eurjchem-2297	123	16	and	and	CCONJ
eurjchem-2297	123	17	repulsion	repulsion	NOUN
eurjchem-2297	123	18	forces	force	NOUN
eurjchem-2297	123	19	are	be	AUX
eurjchem-2297	123	20	described	describe	VERB
eurjchem-2297	123	21	in	in	ADP
eurjchem-2297	123	22	the	the	DET
eurjchem-2297	123	23	last	last	ADJ
eurjchem-2297	123	24	two	two	NUM
eurjchem-2297	123	25	terms	term	NOUN
eurjchem-2297	123	26	.	.	PUNCT
eurjchem-2297	124	1	the	the	DET
eurjchem-2297	124	2	functional	functional	ADJ
eurjchem-2297	124	3	form	form	NOUN
eurjchem-2297	124	4	of	of	ADP
eurjchem-2297	124	5	the	the	DET
eurjchem-2297	124	6	deriding	deride	VERB
eurjchem-2297	124	7	force	force	NOUN
eurjchem-2297	124	8	field	field	NOUN
eurjchem-2297	124	9	is	be	AUX
eurjchem-2297	124	10	very	very	ADV
eurjchem-2297	124	11	similar	similar	ADJ
eurjchem-2297	124	12	to	to	ADP
eurjchem-2297	124	13	that	that	PRON
eurjchem-2297	124	14	of	of	ADP
eurjchem-2297	124	15	the	the	DET
eurjchem-2297	124	16	uff	uff	PROPN
eurjchem-2297	124	17	.	.	PUNCT
eurjchem-2297	125	1	thus	thus	ADV
eurjchem-2297	125	2	,	,	PUNCT
eurjchem-2297	125	3	it	it	PRON
eurjchem-2297	125	4	usually	usually	ADV
eurjchem-2297	125	5	yields	yield	VERB
eurjchem-2297	125	6	similar	similar	ADJ
eurjchem-2297	125	7	results	result	NOUN
eurjchem-2297	125	8	.	.	PUNCT
eurjchem-2297	126	1	however	however	ADV
eurjchem-2297	126	2	,	,	PUNCT
eurjchem-2297	126	3	the	the	DET
eurjchem-2297	126	4	contribution	contribution	NOUN
eurjchem-2297	126	5	of	of	ADP
eurjchem-2297	126	6	the	the	DET
eurjchem-2297	126	7	torsion	torsion	NOUN
eurjchem-2297	126	8	term	term	NOUN
eurjchem-2297	126	9	in	in	ADP
eurjchem-2297	126	10	the	the	DET
eurjchem-2297	126	11	functional	functional	ADJ
eurjchem-2297	126	12	form	form	NOUN
eurjchem-2297	126	13	of	of	ADP
eurjchem-2297	126	14	the	the	DET
eurjchem-2297	126	15	compass	compass	ADJ
eurjchem-2297	126	16	force	force	NOUN
eurjchem-2297	126	17	field	field	NOUN
eurjchem-2297	126	18	outweighs	outweigh	VERB
eurjchem-2297	126	19	the	the	DET
eurjchem-2297	126	20	van	van	PROPN
eurjchem-2297	126	21	der	der	NOUN
eurjchem-2297	126	22	waals	waal	NOUN
eurjchem-2297	126	23	contribution	contribution	NOUN
eurjchem-2297	126	24	.	.	PUNCT
eurjchem-2297	127	1	thus	thus	ADV
eurjchem-2297	127	2	,	,	PUNCT
eurjchem-2297	127	3	it	it	PRON
eurjchem-2297	127	4	is	be	AUX
eurjchem-2297	127	5	more	more	ADV
eurjchem-2297	127	6	important	important	ADJ
eurjchem-2297	127	7	to	to	PART
eurjchem-2297	127	8	predict	predict	VERB
eurjchem-2297	127	9	the	the	DET
eurjchem-2297	127	10	vibrational	vibrational	ADJ
eurjchem-2297	127	11	frequencies	frequency	NOUN
eurjchem-2297	127	12	compared	compare	VERB
eurjchem-2297	127	13	to	to	ADP
eurjchem-2297	127	14	uff	uff	PROPN
eurjchem-2297	127	15	and	and	CCONJ
eurjchem-2297	127	16	deriding	deride	VERB
eurjchem-2297	127	17	force	force	NOUN
eurjchem-2297	127	18	fields	field	NOUN
eurjchem-2297	127	19	[	[	X
eurjchem-2297	127	20	24	24	NUM
eurjchem-2297	127	21	]	]	PUNCT
eurjchem-2297	127	22	.	.	PUNCT
eurjchem-2297	128	1	3	3	X
eurjchem-2297	128	2	.	.	NOUN
eurjchem-2297	128	3	results	result	NOUN
eurjchem-2297	128	4	and	and	CCONJ
eurjchem-2297	128	5	discussion	discussion	NOUN
eurjchem-2297	128	6	3.1	3.1	NUM
eurjchem-2297	128	7	.	.	PUNCT
eurjchem-2297	129	1	electronic	electronic	ADJ
eurjchem-2297	129	2	structures	structure	NOUN
eurjchem-2297	129	3	of	of	ADP
eurjchem-2297	129	4	bi5o7no3	bi5o7no3	ADJ
eurjchem-2297	129	5	figure	figure	NOUN
eurjchem-2297	129	6	1	1	NUM
eurjchem-2297	129	7	illustrates	illustrate	VERB
eurjchem-2297	129	8	the	the	DET
eurjchem-2297	129	9	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	129	10	crystal	crystal	PROPN
eurjchem-2297	129	11	structure	structure	NOUN
eurjchem-2297	129	12	at	at	ADP
eurjchem-2297	129	13	the	the	DET
eurjchem-2297	129	14	experimental	experimental	ADJ
eurjchem-2297	129	15	lattice	lattice	PROPN
eurjchem-2297	129	16	parameters	parameter	NOUN
eurjchem-2297	129	17	(	(	PUNCT
eurjchem-2297	129	18	unoptimized	unoptimized	ADJ
eurjchem-2297	129	19	structure	structure	NOUN
eurjchem-2297	129	20	)	)	PUNCT
eurjchem-2297	129	21	and	and	CCONJ
eurjchem-2297	129	22	the	the	DET
eurjchem-2297	129	23	uff	uff	PROPN
eurjchem-2297	129	24	optimized	optimize	VERB
eurjchem-2297	129	25	structure	structure	NOUN
eurjchem-2297	129	26	.	.	PUNCT
eurjchem-2297	130	1	the	the	DET
eurjchem-2297	130	2	optimized	optimize	VERB
eurjchem-2297	130	3	unit	unit	NOUN
eurjchem-2297	130	4	cell	cell	NOUN
eurjchem-2297	130	5	remained	remain	VERB
eurjchem-2297	130	6	in	in	ADP
eurjchem-2297	130	7	a	a	DET
eurjchem-2297	130	8	monoclinic	monoclinic	ADJ
eurjchem-2297	130	9	phase	phase	NOUN
eurjchem-2297	130	10	with	with	ADP
eurjchem-2297	130	11	a	a	DET
eurjchem-2297	130	12	space	space	NOUN
eurjchem-2297	130	13	group	group	NOUN
eurjchem-2297	130	14	p21	p21	PROPN
eurjchem-2297	130	15	/	/	SYM
eurjchem-2297	130	16	c	c	PROPN
eurjchem-2297	130	17	in	in	ADP
eurjchem-2297	130	18	the	the	DET
eurjchem-2297	130	19	gas	gas	NOUN
eurjchem-2297	130	20	phase	phase	NOUN
eurjchem-2297	130	21	.	.	PUNCT
eurjchem-2297	131	1	the	the	DET
eurjchem-2297	131	2	calculated	calculate	VERB
eurjchem-2297	131	3	lattice	lattice	NOUN
eurjchem-2297	131	4	parameters	parameter	NOUN
eurjchem-2297	131	5	for	for	ADP
eurjchem-2297	131	6	the	the	DET
eurjchem-2297	131	7	optimized	optimize	VERB
eurjchem-2297	131	8	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	131	9	are	be	AUX
eurjchem-2297	131	10	compared	compare	VERB
eurjchem-2297	131	11	with	with	ADP
eurjchem-2297	131	12	the	the	DET
eurjchem-2297	131	13	experimental	experimental	ADJ
eurjchem-2297	131	14	parameters	parameter	NOUN
eurjchem-2297	131	15	of	of	ADP
eurjchem-2297	131	16	the	the	DET
eurjchem-2297	131	17	unoptimized	unoptimized	ADJ
eurjchem-2297	131	18	structure	structure	NOUN
eurjchem-2297	131	19	reported	report	VERB
eurjchem-2297	131	20	by	by	ADP
eurjchem-2297	131	21	ziegler	ziegler	PROPN
eurjchem-2297	131	22	et	et	PROPN
eurjchem-2297	131	23	al	al	PROPN
eurjchem-2297	131	24	.	.	PROPN
eurjchem-2297	132	1	in	in	ADP
eurjchem-2297	132	2	table	table	NOUN
eurjchem-2297	132	3	1	1	NUM
eurjchem-2297	132	4	[	[	X
eurjchem-2297	132	5	7	7	NUM
eurjchem-2297	132	6	]	]	PUNCT
eurjchem-2297	132	7	.	.	PUNCT
eurjchem-2297	133	1	as	as	SCONJ
eurjchem-2297	133	2	can	can	AUX
eurjchem-2297	133	3	be	be	AUX
eurjchem-2297	133	4	seen	see	VERB
eurjchem-2297	133	5	,	,	PUNCT
eurjchem-2297	133	6	the	the	DET
eurjchem-2297	133	7	calculated	calculated	ADJ
eurjchem-2297	133	8	lattice	lattice	NOUN
eurjchem-2297	133	9	parameters	parameter	NOUN
eurjchem-2297	133	10	are	be	AUX
eurjchem-2297	133	11	slightly	slightly	ADV
eurjchem-2297	133	12	shorter	short	ADJ
eurjchem-2297	133	13	along	along	ADP
eurjchem-2297	133	14	the	the	DET
eurjchem-2297	133	15	directions	direction	NOUN
eurjchem-2297	133	16	and	and	CCONJ
eurjchem-2297	133	17	the	the	DET
eurjchem-2297	133	18	β	β	PROPN
eurjchem-2297	133	19	angle	angle	NOUN
eurjchem-2297	133	20	shows	show	VERB
eurjchem-2297	133	21	an	an	DET
eurjchem-2297	133	22	increase	increase	NOUN
eurjchem-2297	133	23	of	of	ADP
eurjchem-2297	133	24	2.853	2.853	NUM
eurjchem-2297	133	25	°	°	NOUN
eurjchem-2297	133	26	.	.	PUNCT
eurjchem-2297	134	1	the	the	DET
eurjchem-2297	134	2	crystal	crystal	NOUN
eurjchem-2297	134	3	structure	structure	NOUN
eurjchem-2297	134	4	underwent	undergo	VERB
eurjchem-2297	134	5	a	a	DET
eurjchem-2297	134	6	moderate	moderate	ADJ
eurjchem-2297	134	7	shrinkage	shrinkage	NOUN
eurjchem-2297	134	8	,	,	PUNCT
eurjchem-2297	134	9	with	with	ADP
eurjchem-2297	134	10	a	a	DET
eurjchem-2297	134	11	10.5	10.5	NUM
eurjchem-2297	134	12	%	%	NOUN
eurjchem-2297	134	13	decrease	decrease	NOUN
eurjchem-2297	134	14	in	in	ADP
eurjchem-2297	134	15	the	the	DET
eurjchem-2297	134	16	volume	volume	NOUN
eurjchem-2297	134	17	of	of	ADP
eurjchem-2297	134	18	the	the	DET
eurjchem-2297	134	19	unit	unit	NOUN
eurjchem-2297	134	20	cell	cell	NOUN
eurjchem-2297	134	21	.	.	PUNCT
eurjchem-2297	135	1	3.1.1	3.1.1	X
eurjchem-2297	135	2	.	.	PUNCT
eurjchem-2297	136	1	the	the	DET
eurjchem-2297	136	2	functional	functional	ADJ
eurjchem-2297	136	3	effect	effect	NOUN
eurjchem-2297	136	4	table	table	NOUN
eurjchem-2297	136	5	2	2	NUM
eurjchem-2297	136	6	presents	present	VERB
eurjchem-2297	136	7	detailed	detailed	ADJ
eurjchem-2297	136	8	results	result	NOUN
eurjchem-2297	136	9	for	for	ADP
eurjchem-2297	136	10	the	the	DET
eurjchem-2297	136	11	evaluation	evaluation	NOUN
eurjchem-2297	136	12	of	of	ADP
eurjchem-2297	136	13	the	the	DET
eurjchem-2297	136	14	band	band	NOUN
eurjchem-2297	136	15	gaps	gap	NOUN
eurjchem-2297	136	16	of	of	ADP
eurjchem-2297	136	17	the	the	DET
eurjchem-2297	136	18	unoptimized	unoptimized	ADJ
eurjchem-2297	136	19	and	and	CCONJ
eurjchem-2297	136	20	uff	uff	PROPN
eurjchem-2297	136	21	optimized	optimize	VERB
eurjchem-2297	136	22	structures	structure	NOUN
eurjchem-2297	136	23	of	of	ADP
eurjchem-2297	136	24	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	136	25	with	with	ADP
eurjchem-2297	136	26	the	the	DET
eurjchem-2297	136	27	pbe	pbe	PROPN
eurjchem-2297	136	28	,	,	PUNCT
eurjchem-2297	136	29	blyp	blyp	X
eurjchem-2297	136	30	and	and	CCONJ
eurjchem-2297	136	31	hcth	hcth	NOUN
eurjchem-2297	136	32	exchange	exchange	NOUN
eurjchem-2297	136	33	correlation	correlation	NOUN
eurjchem-2297	136	34	functionals	functional	NOUN
eurjchem-2297	136	35	.	.	PUNCT
eurjchem-2297	137	1	in	in	ADP
eurjchem-2297	137	2	general	general	ADJ
eurjchem-2297	137	3	,	,	PUNCT
eurjchem-2297	137	4	the	the	DET
eurjchem-2297	137	5	calculation	calculation	NOUN
eurjchem-2297	137	6	results	result	NOUN
eurjchem-2297	137	7	match	match	VERB
eurjchem-2297	137	8	the	the	DET
eurjchem-2297	137	9	theoretical	theoretical	ADJ
eurjchem-2297	137	10	trend	trend	NOUN
eurjchem-2297	137	11	of	of	ADP
eurjchem-2297	137	12	the	the	DET
eurjchem-2297	137	13	band	band	NOUN
eurjchem-2297	137	14	gap	gap	NOUN
eurjchem-2297	137	15	values	value	NOUN
eurjchem-2297	137	16	in	in	ADP
eurjchem-2297	137	17	the	the	DET
eurjchem-2297	137	18	order	order	NOUN
eurjchem-2297	137	19	of	of	ADP
eurjchem-2297	137	20	hcth	hcth	NOUN
eurjchem-2297	137	21	>	>	X
eurjchem-2297	137	22	pbe	pbe	PROPN
eurjchem-2297	138	1	[	[	X
eurjchem-2297	138	2	25	25	NUM
eurjchem-2297	138	3	]	]	PUNCT
eurjchem-2297	138	4	.	.	PUNCT
eurjchem-2297	139	1	there	there	PRON
eurjchem-2297	139	2	is	be	VERB
eurjchem-2297	139	3	a	a	DET
eurjchem-2297	139	4	slight	slight	ADJ
eurjchem-2297	139	5	deviation	deviation	NOUN
eurjchem-2297	139	6	in	in	ADP
eurjchem-2297	139	7	the	the	DET
eurjchem-2297	139	8	gap	gap	NOUN
eurjchem-2297	139	9	value	value	NOUN
eurjchem-2297	139	10	for	for	ADP
eurjchem-2297	139	11	the	the	DET
eurjchem-2297	139	12	blyp	blyp	PROPN
eurjchem-2297	139	13	functional	functional	PROPN
eurjchem-2297	139	14	.	.	PUNCT
eurjchem-2297	140	1	the	the	DET
eurjchem-2297	140	2	htch	htch	NOUN
eurjchem-2297	140	3	functional	functional	NOUN
eurjchem-2297	140	4	can	can	AUX
eurjchem-2297	140	5	reproduce	reproduce	VERB
eurjchem-2297	140	6	the	the	DET
eurjchem-2297	140	7	experimental	experimental	ADJ
eurjchem-2297	140	8	energy	energy	NOUN
eurjchem-2297	140	9	band	band	NOUN
eurjchem-2297	140	10	gap	gap	NOUN
eurjchem-2297	140	11	of	of	ADP
eurjchem-2297	140	12	2.82	2.82	NUM
eurjchem-2297	140	13	ev	ev	NOUN
eurjchem-2297	140	14	in	in	ADP
eurjchem-2297	140	15	the	the	DET
eurjchem-2297	140	16	case	case	NOUN
eurjchem-2297	140	17	of	of	ADP
eurjchem-2297	140	18	the	the	DET
eurjchem-2297	140	19	unoptimized	unoptimized	ADJ
eurjchem-2297	140	20	structure	structure	NOUN
eurjchem-2297	140	21	.	.	PUNCT
eurjchem-2297	141	1	the	the	DET
eurjchem-2297	141	2	value	value	NOUN
eurjchem-2297	141	3	also	also	ADV
eurjchem-2297	141	4	shows	show	VERB
eurjchem-2297	141	5	close	close	ADJ
eurjchem-2297	141	6	agreement	agreement	NOUN
eurjchem-2297	141	7	with	with	ADP
eurjchem-2297	141	8	the	the	DET
eurjchem-2297	141	9	predicted	predict	VERB
eurjchem-2297	141	10	value	value	NOUN
eurjchem-2297	141	11	reported	report	VERB
eurjchem-2297	141	12	by	by	ADP
eurjchem-2297	141	13	yu	yu	PROPN
eurjchem-2297	141	14	et	et	PROPN
eurjchem-2297	141	15	al	al	PROPN
eurjchem-2297	141	16	.	.	PUNCT
eurjchem-2297	142	1	[	[	X
eurjchem-2297	142	2	4	4	NUM
eurjchem-2297	142	3	]	]	PUNCT
eurjchem-2297	142	4	.	.	PUNCT
eurjchem-2297	143	1	this	this	PRON
eurjchem-2297	143	2	is	be	AUX
eurjchem-2297	143	3	due	due	ADJ
eurjchem-2297	143	4	to	to	ADP
eurjchem-2297	143	5	the	the	DET
eurjchem-2297	143	6	fact	fact	NOUN
eurjchem-2297	143	7	that	that	SCONJ
eurjchem-2297	143	8	the	the	DET
eurjchem-2297	143	9	htch	htch	NOUN
eurjchem-2297	143	10	functional	functional	ADJ
eurjchem-2297	143	11	employs	employ	VERB
eurjchem-2297	143	12	15	15	NUM
eurjchem-2297	143	13	internal	internal	ADJ
eurjchem-2297	143	14	parameters	parameter	NOUN
eurjchem-2297	143	15	for	for	ADP
eurjchem-2297	143	16	band	band	NOUN
eurjchem-2297	143	17	structure	structure	NOUN
eurjchem-2297	143	18	calculations	calculation	NOUN
eurjchem-2297	143	19	[	[	X
eurjchem-2297	143	20	26	26	NUM
eurjchem-2297	143	21	]	]	PUNCT
eurjchem-2297	143	22	.	.	PUNCT
eurjchem-2297	144	1	this	this	DET
eurjchem-2297	144	2	finding	finding	NOUN
eurjchem-2297	144	3	indicates	indicate	VERB
eurjchem-2297	144	4	that	that	SCONJ
eurjchem-2297	144	5	the	the	DET
eurjchem-2297	144	6	htch	htch	NOUN
eurjchem-2297	144	7	functional	functional	NOUN
eurjchem-2297	144	8	is	be	AUX
eurjchem-2297	144	9	reliable	reliable	ADJ
eurjchem-2297	144	10	and	and	CCONJ
eurjchem-2297	144	11	much	much	ADV
eurjchem-2297	144	12	suitable	suitable	ADJ
eurjchem-2297	144	13	to	to	PART
eurjchem-2297	144	14	compute	compute	VERB
eurjchem-2297	144	15	the	the	DET
eurjchem-2297	144	16	band	band	NOUN
eurjchem-2297	144	17	structure	structure	NOUN
eurjchem-2297	144	18	[	[	X
eurjchem-2297	144	19	27,28	27,28	NUM
eurjchem-2297	144	20	]	]	X
eurjchem-2297	144	21	.	.	PUNCT
eurjchem-2297	145	1	however	however	ADV
eurjchem-2297	145	2	,	,	PUNCT
eurjchem-2297	145	3	in	in	ADP
eurjchem-2297	145	4	the	the	DET
eurjchem-2297	145	5	case	case	NOUN
eurjchem-2297	145	6	of	of	ADP
eurjchem-2297	145	7	the	the	DET
eurjchem-2297	145	8	uff	uff	PROPN
eurjchem-2297	145	9	optimized	optimize	VERB
eurjchem-2297	145	10	structure	structure	NOUN
eurjchem-2297	145	11	,	,	PUNCT
eurjchem-2297	145	12	the	the	DET
eurjchem-2297	145	13	htch	htch	NOUN
eurjchem-2297	145	14	and	and	CCONJ
eurjchem-2297	145	15	blyp	blyp	ADJ
eurjchem-2297	145	16	functionals	functional	NOUN
eurjchem-2297	145	17	underestimate	underestimate	VERB
eurjchem-2297	145	18	the	the	DET
eurjchem-2297	145	19	experimental	experimental	ADJ
eurjchem-2297	145	20	results	result	NOUN
eurjchem-2297	145	21	by	by	ADP
eurjchem-2297	145	22	50	50	NUM
eurjchem-2297	145	23	%	%	NOUN
eurjchem-2297	145	24	.	.	PUNCT
eurjchem-2297	146	1	this	this	DET
eurjchem-2297	146	2	deviation	deviation	NOUN
eurjchem-2297	146	3	may	may	AUX
eurjchem-2297	146	4	be	be	AUX
eurjchem-2297	146	5	due	due	ADJ
eurjchem-2297	146	6	to	to	ADP
eurjchem-2297	146	7	an	an	DET
eurjchem-2297	146	8	underestimation	underestimation	NOUN
eurjchem-2297	146	9	of	of	ADP
eurjchem-2297	146	10	the	the	DET
eurjchem-2297	146	11	lattice	lattice	NOUN
eurjchem-2297	146	12	constants	constant	NOUN
eurjchem-2297	146	13	and	and	CCONJ
eurjchem-2297	146	14	an	an	DET
eurjchem-2297	146	15	overestimation	overestimation	NOUN
eurjchem-2297	146	16	of	of	ADP
eurjchem-2297	146	17	the	the	DET
eurjchem-2297	146	18	β	β	PROPN
eurjchem-2297	146	19	angle	angle	NOUN
eurjchem-2297	146	20	.	.	PUNCT
eurjchem-2297	147	1	3.1.2	3.1.2	X
eurjchem-2297	147	2	.	.	PUNCT
eurjchem-2297	148	1	the	the	DET
eurjchem-2297	148	2	k	k	ADJ
eurjchem-2297	148	3	-	-	PUNCT
eurjchem-2297	148	4	point	point	NOUN
eurjchem-2297	148	5	grid	grid	NOUN
eurjchem-2297	148	6	effect	effect	NOUN
eurjchem-2297	148	7	the	the	DET
eurjchem-2297	148	8	effect	effect	NOUN
eurjchem-2297	148	9	of	of	ADP
eurjchem-2297	148	10	a	a	DET
eurjchem-2297	148	11	reciprocal	reciprocal	ADJ
eurjchem-2297	148	12	space	space	NOUN
eurjchem-2297	148	13	on	on	ADP
eurjchem-2297	148	14	a	a	DET
eurjchem-2297	148	15	band	band	NOUN
eurjchem-2297	148	16	gap	gap	NOUN
eurjchem-2297	148	17	value	value	NOUN
eurjchem-2297	148	18	was	be	AUX
eurjchem-2297	148	19	addressed	address	VERB
eurjchem-2297	148	20	by	by	ADP
eurjchem-2297	148	21	the	the	DET
eurjchem-2297	148	22	quality	quality	NOUN
eurjchem-2297	148	23	sets	set	NOUN
eurjchem-2297	148	24	of	of	ADP
eurjchem-2297	148	25	coarse	coarse	NOUN
eurjchem-2297	148	26	,	,	PUNCT
eurjchem-2297	148	27	medium	medium	ADJ
eurjchem-2297	148	28	and	and	CCONJ
eurjchem-2297	148	29	fine	fine	ADJ
eurjchem-2297	148	30	grids	grid	NOUN
eurjchem-2297	148	31	as	as	ADV
eurjchem-2297	148	32	well	well	ADV
eurjchem-2297	148	33	as	as	ADP
eurjchem-2297	148	34	the	the	DET
eurjchem-2297	148	35	g	g	NOUN
eurjchem-2297	148	36	–	–	PUNCT
eurjchem-2297	148	37	point	point	NOUN
eurjchem-2297	148	38	that	that	PRON
eurjchem-2297	148	39	marks	mark	VERB
eurjchem-2297	148	40	the	the	DET
eurjchem-2297	148	41	origin	origin	NOUN
eurjchem-2297	148	42	of	of	ADP
eurjchem-2297	148	43	the	the	DET
eurjchem-2297	148	44	reciprocal	reciprocal	ADJ
eurjchem-2297	148	45	lattice	lattice	NOUN
eurjchem-2297	148	46	.	.	PUNCT
eurjchem-2297	149	1	in	in	ADP
eurjchem-2297	149	2	comparison	comparison	NOUN
eurjchem-2297	149	3	with	with	ADP
eurjchem-2297	149	4	a	a	DET
eurjchem-2297	149	5	g	g	NOUN
eurjchem-2297	149	6	–	–	PUNCT
eurjchem-2297	149	7	point	point	NOUN
eurjchem-2297	149	8	,	,	PUNCT
eurjchem-2297	149	9	table	table	NOUN
eurjchem-2297	149	10	2	2	NUM
eurjchem-2297	149	11	exhibits	exhibit	VERB
eurjchem-2297	149	12	a	a	DET
eurjchem-2297	149	13	marginal	marginal	ADJ
eurjchem-2297	149	14	development	development	NOUN
eurjchem-2297	149	15	of	of	ADP
eurjchem-2297	149	16	the	the	DET
eurjchem-2297	149	17	band	band	NOUN
eurjchem-2297	149	18	gap	gap	NOUN
eurjchem-2297	149	19	values	value	NOUN
eurjchem-2297	149	20	using	use	VERB
eurjchem-2297	149	21	a	a	DET
eurjchem-2297	149	22	2×1×3	2×1×3	NUM
eurjchem-2297	149	23	grid	grid	NOUN
eurjchem-2297	149	24	.	.	PUNCT
eurjchem-2297	150	1	energy	energy	NOUN
eurjchem-2297	150	2	gaps	gap	NOUN
eurjchem-2297	150	3	remain	remain	VERB
eurjchem-2297	150	4	invariant	invariant	ADJ
eurjchem-2297	150	5	with	with	ADP
eurjchem-2297	150	6	2×1×4	2×1×4	NUM
eurjchem-2297	150	7	and	and	CCONJ
eurjchem-2297	150	8	3×1×5	3×1×5	NUM
eurjchem-2297	150	9	kpoint	kpoint	NOUN
eurjchem-2297	150	10	meshes	mesh	NOUN
eurjchem-2297	150	11	.	.	PUNCT
eurjchem-2297	151	1	that	that	PRON
eurjchem-2297	151	2	is	be	AUX
eurjchem-2297	151	3	,	,	PUNCT
eurjchem-2297	151	4	the	the	DET
eurjchem-2297	151	5	energy	energy	NOUN
eurjchem-2297	151	6	gap	gap	NOUN
eurjchem-2297	151	7	value	value	NOUN
eurjchem-2297	151	8	of	of	ADP
eurjchem-2297	151	9	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	151	10	is	be	AUX
eurjchem-2297	151	11	relatively	relatively	ADV
eurjchem-2297	151	12	independent	independent	ADJ
eurjchem-2297	151	13	of	of	ADP
eurjchem-2297	151	14	the	the	DET
eurjchem-2297	151	15	number	number	NOUN
eurjchem-2297	151	16	of	of	ADP
eurjchem-2297	151	17	k	k	NOUN
eurjchem-2297	151	18	-	-	PUNCT
eurjchem-2297	151	19	points	point	NOUN
eurjchem-2297	151	20	sampled	sample	VERB
eurjchem-2297	151	21	of	of	ADP
eurjchem-2297	151	22	the	the	DET
eurjchem-2297	151	23	brillouin	brillouin	NOUN
eurjchem-2297	151	24	zone	zone	NOUN
eurjchem-2297	151	25	.	.	PUNCT
eurjchem-2297	152	1	3.1.3	3.1.3	NUM
eurjchem-2297	152	2	.	.	PUNCT
eurjchem-2297	152	3	electronic	electronic	ADJ
eurjchem-2297	152	4	band	band	NOUN
eurjchem-2297	152	5	structure	structure	NOUN
eurjchem-2297	152	6	figure	figure	NOUN
eurjchem-2297	152	7	2	2	NUM
eurjchem-2297	152	8	demonstrates	demonstrate	VERB
eurjchem-2297	152	9	the	the	DET
eurjchem-2297	152	10	electronic	electronic	ADJ
eurjchem-2297	152	11	band	band	NOUN
eurjchem-2297	152	12	structures	structure	NOUN
eurjchem-2297	152	13	of	of	ADP
eurjchem-2297	152	14	the	the	DET
eurjchem-2297	152	15	optimized	optimize	VERB
eurjchem-2297	152	16	and	and	CCONJ
eurjchem-2297	152	17	unoptimized	unoptimized	ADJ
eurjchem-2297	152	18	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	152	19	obtained	obtain	VERB
eurjchem-2297	152	20	at	at	ADP
eurjchem-2297	152	21	the	the	DET
eurjchem-2297	152	22	gga	gga	PROPN
eurjchem-2297	152	23	/	/	SYM
eurjchem-2297	152	24	hcth	hcth	NOUN
eurjchem-2297	152	25	level	level	NOUN
eurjchem-2297	152	26	of	of	ADP
eurjchem-2297	152	27	theory	theory	NOUN
eurjchem-2297	152	28	using	use	VERB
eurjchem-2297	152	29	the	the	DET
eurjchem-2297	152	30	2×1×3	2×1×3	NUM
eurjchem-2297	152	31	k	k	ADJ
eurjchem-2297	152	32	-	-	PUNCT
eurjchem-2297	152	33	point	point	NOUN
eurjchem-2297	152	34	grid	grid	NOUN
eurjchem-2297	152	35	.	.	PUNCT
eurjchem-2297	153	1	the	the	DET
eurjchem-2297	153	2	electronic	electronic	ADJ
eurjchem-2297	153	3	band	band	NOUN
eurjchem-2297	153	4	structures	structure	NOUN
eurjchem-2297	153	5	of	of	ADP
eurjchem-2297	153	6	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	153	7	were	be	AUX
eurjchem-2297	153	8	determined	determine	VERB
eurjchem-2297	153	9	when	when	SCONJ
eurjchem-2297	153	10	the	the	DET
eurjchem-2297	153	11	fermi	fermi	NOUN
eurjchem-2297	153	12	energy	energy	NOUN
eurjchem-2297	153	13	level	level	NOUN
eurjchem-2297	153	14	is	be	AUX
eurjchem-2297	153	15	set	set	VERB
eurjchem-2297	153	16	to	to	PART
eurjchem-2297	153	17	be	be	AUX
eurjchem-2297	153	18	zero	zero	NUM
eurjchem-2297	153	19	and	and	CCONJ
eurjchem-2297	153	20	the	the	DET
eurjchem-2297	153	21	solid	solid	ADJ
eurjchem-2297	153	22	vertical	vertical	ADJ
eurjchem-2297	153	23	eshraq	eshraq	PROPN
eurjchem-2297	153	24	ahmed	ahmed	PROPN
eurjchem-2297	153	25	abdullah	abdullah	PROPN
eurjchem-2297	153	26	/	/	SYM
eurjchem-2297	153	27	european	european	PROPN
eurjchem-2297	153	28	journal	journal	PROPN
eurjchem-2297	153	29	of	of	ADP
eurjchem-2297	153	30	chemistry	chemistry	NOUN
eurjchem-2297	153	31	13	13	NUM
eurjchem-2297	153	32	(	(	PUNCT
eurjchem-2297	153	33	3	3	NUM
eurjchem-2297	153	34	)	)	PUNCT
eurjchem-2297	153	35	(	(	PUNCT
eurjchem-2297	153	36	2022	2022	NUM
eurjchem-2297	153	37	)	)	PUNCT
eurjchem-2297	153	38	337	337	NUM
eurjchem-2297	153	39	-	-	SYM
eurjchem-2297	153	40	350	350	NUM
eurjchem-2297	153	41	341	341	NUM
eurjchem-2297	153	42	2022	2022	NUM
eurjchem-2297	153	43	–	–	PUNCT
eurjchem-2297	153	44	european	european	ADJ
eurjchem-2297	153	45	journal	journal	NOUN
eurjchem-2297	153	46	of	of	ADP
eurjchem-2297	153	47	chemistry	chemistry	NOUN
eurjchem-2297	153	48	–	–	PUNCT
eurjchem-2297	153	49	cc	cc	NOUN
eurjchem-2297	153	50	by	by	ADP
eurjchem-2297	153	51	nc	nc	PROPN
eurjchem-2297	153	52	–	–	PUNCT
eurjchem-2297	153	53	doi	doi	NOUN
eurjchem-2297	153	54	:	:	PUNCT
eurjchem-2297	153	55	10.5155	10.5155	NUM
eurjchem-2297	153	56	/	/	SYM
eurjchem-2297	153	57	eurjchem.13.3.337	eurjchem.13.3.337	NOUN
eurjchem-2297	153	58	-	-	SYM
eurjchem-2297	153	59	350.2297	350.2297	NUM
eurjchem-2297	153	60	(	(	PUNCT
eurjchem-2297	153	61	a	a	NOUN
eurjchem-2297	153	62	)	)	PUNCT
eurjchem-2297	153	63	(	(	PUNCT
eurjchem-2297	153	64	b	b	X
eurjchem-2297	153	65	)	)	PUNCT
eurjchem-2297	153	66	figure	figure	NOUN
eurjchem-2297	153	67	2	2	NUM
eurjchem-2297	153	68	.	.	NUM
eurjchem-2297	153	69	electronic	electronic	ADJ
eurjchem-2297	153	70	band	band	NOUN
eurjchem-2297	153	71	structures	structure	NOUN
eurjchem-2297	153	72	for	for	ADP
eurjchem-2297	153	73	(	(	PUNCT
eurjchem-2297	153	74	a	a	NOUN
eurjchem-2297	153	75	)	)	PUNCT
eurjchem-2297	153	76	un	un	ADJ
eurjchem-2297	153	77	-	-	ADJ
eurjchem-2297	153	78	optimized	optimize	VERB
eurjchem-2297	153	79	and	and	CCONJ
eurjchem-2297	153	80	(	(	PUNCT
eurjchem-2297	153	81	b	b	NOUN
eurjchem-2297	153	82	)	)	PUNCT
eurjchem-2297	153	83	optimized	optimize	VERB
eurjchem-2297	153	84	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	153	85	structures	structure	NOUN
eurjchem-2297	153	86	figure	figure	VERB
eurjchem-2297	153	87	3	3	NUM
eurjchem-2297	153	88	.	.	PUNCT
eurjchem-2297	154	1	a	a	DET
eurjchem-2297	154	2	tauc	tauc	NOUN
eurjchem-2297	154	3	plot	plot	NOUN
eurjchem-2297	154	4	of	of	ADP
eurjchem-2297	154	5	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	154	6	extracted	extract	VERB
eurjchem-2297	154	7	from	from	ADP
eurjchem-2297	154	8	the	the	DET
eurjchem-2297	154	9	uv	uv	NOUN
eurjchem-2297	154	10	-	-	PUNCT
eurjchem-2297	154	11	vis	vis	X
eurjchem-2297	154	12	analysis	analysis	NOUN
eurjchem-2297	154	13	.	.	PUNCT
eurjchem-2297	155	1	the	the	DET
eurjchem-2297	155	2	linear	linear	ADJ
eurjchem-2297	155	3	fit	fit	ADJ
eurjchem-2297	155	4	regions	region	NOUN
eurjchem-2297	155	5	evaluate	evaluate	VERB
eurjchem-2297	155	6	the	the	DET
eurjchem-2297	155	7	band	band	NOUN
eurjchem-2297	155	8	gaps	gap	NOUN
eurjchem-2297	155	9	by	by	ADP
eurjchem-2297	155	10	2.82	2.82	NUM
eurjchem-2297	155	11	,	,	PUNCT
eurjchem-2297	155	12	3.66	3.66	NUM
eurjchem-2297	155	13	,	,	PUNCT
eurjchem-2297	155	14	and	and	CCONJ
eurjchem-2297	155	15	2.57	2.57	NUM
eurjchem-2297	155	16	ev	ev	NOUN
eurjchem-2297	155	17	at	at	ADP
eurjchem-2297	155	18	the	the	DET
eurjchem-2297	155	19	x	x	ADJ
eurjchem-2297	155	20	-	-	ADJ
eurjchem-2297	155	21	axis	axis	ADJ
eurjchem-2297	155	22	intercept	intercept	NOUN
eurjchem-2297	155	23	for	for	ADP
eurjchem-2297	155	24	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	155	25	before	before	ADV
eurjchem-2297	155	26	and	and	CCONJ
eurjchem-2297	155	27	after	after	ADP
eurjchem-2297	155	28	mo	mo	PROPN
eurjchem-2297	155	29	dye	dye	NOUN
eurjchem-2297	155	30	adsorption	adsorption	NOUN
eurjchem-2297	155	31	,	,	PUNCT
eurjchem-2297	155	32	respectively	respectively	ADV
eurjchem-2297	155	33	.	.	PUNCT
eurjchem-2297	156	1	lines	line	NOUN
eurjchem-2297	156	2	describe	describe	VERB
eurjchem-2297	156	3	the	the	DET
eurjchem-2297	156	4	symmetry	symmetry	NOUN
eurjchem-2297	156	5	points	point	NOUN
eurjchem-2297	156	6	of	of	ADP
eurjchem-2297	156	7	the	the	DET
eurjchem-2297	156	8	monoclinic	monoclinic	PROPN
eurjchem-2297	156	9	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	156	10	brillouin	brillouin	PROPN
eurjchem-2297	156	11	zone	zone	PROPN
eurjchem-2297	156	12	.	.	PUNCT
eurjchem-2297	157	1	the	the	DET
eurjchem-2297	157	2	results	result	NOUN
eurjchem-2297	157	3	indicate	indicate	VERB
eurjchem-2297	157	4	that	that	SCONJ
eurjchem-2297	157	5	the	the	DET
eurjchem-2297	157	6	unoptimized	unoptimized	ADJ
eurjchem-2297	157	7	structure	structure	NOUN
eurjchem-2297	157	8	of	of	ADP
eurjchem-2297	157	9	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	157	10	has	have	VERB
eurjchem-2297	157	11	a	a	DET
eurjchem-2297	157	12	band	band	NOUN
eurjchem-2297	157	13	gap	gap	NOUN
eurjchem-2297	157	14	of	of	ADP
eurjchem-2297	157	15	2.843	2.843	NUM
eurjchem-2297	157	16	ev	ev	NOUN
eurjchem-2297	157	17	,	,	PUNCT
eurjchem-2297	157	18	verifying	verify	VERB
eurjchem-2297	157	19	its	its	PRON
eurjchem-2297	157	20	ability	ability	NOUN
eurjchem-2297	157	21	to	to	PART
eurjchem-2297	157	22	absorb	absorb	VERB
eurjchem-2297	157	23	a	a	DET
eurjchem-2297	157	24	visible	visible	ADJ
eurjchem-2297	157	25	light	light	NOUN
eurjchem-2297	157	26	.	.	PUNCT
eurjchem-2297	158	1	under	under	ADP
eurjchem-2297	158	2	the	the	DET
eurjchem-2297	158	3	uff	uff	PROPN
eurjchem-2297	158	4	relaxation	relaxation	NOUN
eurjchem-2297	158	5	process	process	NOUN
eurjchem-2297	158	6	,	,	PUNCT
eurjchem-2297	158	7	the	the	DET
eurjchem-2297	158	8	states	state	NOUN
eurjchem-2297	158	9	in	in	ADP
eurjchem-2297	158	10	the	the	DET
eurjchem-2297	158	11	conduction	conduction	NOUN
eurjchem-2297	158	12	band	band	NOUN
eurjchem-2297	158	13	come	come	VERB
eurjchem-2297	158	14	closer	close	ADV
eurjchem-2297	158	15	to	to	ADP
eurjchem-2297	158	16	the	the	DET
eurjchem-2297	158	17	fermi	fermi	NOUN
eurjchem-2297	158	18	level	level	NOUN
eurjchem-2297	158	19	and	and	CCONJ
eurjchem-2297	158	20	significantly	significantly	ADV
eurjchem-2297	158	21	reduce	reduce	VERB
eurjchem-2297	158	22	the	the	DET
eurjchem-2297	158	23	band	band	NOUN
eurjchem-2297	158	24	gap	gap	NOUN
eurjchem-2297	158	25	to	to	ADP
eurjchem-2297	158	26	1.508	1.508	NUM
eurjchem-2297	158	27	ev	ev	NOUN
eurjchem-2297	158	28	,	,	PUNCT
eurjchem-2297	158	29	indicating	indicate	VERB
eurjchem-2297	158	30	that	that	SCONJ
eurjchem-2297	158	31	the	the	DET
eurjchem-2297	158	32	unoptimized	unoptimized	ADJ
eurjchem-2297	158	33	structure	structure	NOUN
eurjchem-2297	158	34	is	be	AUX
eurjchem-2297	158	35	more	more	ADV
eurjchem-2297	158	36	ionic	ionic	ADJ
eurjchem-2297	158	37	in	in	ADP
eurjchem-2297	158	38	nature	nature	NOUN
eurjchem-2297	158	39	and	and	CCONJ
eurjchem-2297	158	40	has	have	VERB
eurjchem-2297	158	41	a	a	DET
eurjchem-2297	158	42	large	large	ADJ
eurjchem-2297	158	43	charge	charge	NOUN
eurjchem-2297	158	44	transfer	transfer	NOUN
eurjchem-2297	158	45	property	property	NOUN
eurjchem-2297	158	46	[	[	X
eurjchem-2297	158	47	29	29	NUM
eurjchem-2297	158	48	]	]	PUNCT
eurjchem-2297	158	49	.	.	PUNCT
eurjchem-2297	159	1	this	this	PRON
eurjchem-2297	159	2	makes	make	VERB
eurjchem-2297	159	3	bi5o7no3	bi5o7no3	ADJ
eurjchem-2297	159	4	as	as	ADP
eurjchem-2297	159	5	a	a	DET
eurjchem-2297	159	6	promising	promising	ADJ
eurjchem-2297	159	7	visible	visible	ADJ
eurjchem-2297	159	8	-	-	PUNCT
eurjchem-2297	159	9	light	light	NOUN
eurjchem-2297	159	10	-	-	PUNCT
eurjchem-2297	159	11	driven	drive	VERB
eurjchem-2297	159	12	photocatalyst	photocatalyst	NOUN
eurjchem-2297	159	13	.	.	PUNCT
eurjchem-2297	160	1	the	the	DET
eurjchem-2297	160	2	conduction	conduction	NOUN
eurjchem-2297	160	3	band	band	NOUN
eurjchem-2297	160	4	minimum	minimum	NOUN
eurjchem-2297	160	5	(	(	PUNCT
eurjchem-2297	160	6	cb	cb	NOUN
eurjchem-2297	160	7	)	)	PUNCT
eurjchem-2297	160	8	and	and	CCONJ
eurjchem-2297	160	9	the	the	DET
eurjchem-2297	160	10	valence	valence	NOUN
eurjchem-2297	160	11	band	band	NOUN
eurjchem-2297	160	12	maximum	maximum	ADJ
eurjchem-2297	160	13	(	(	PUNCT
eurjchem-2297	160	14	vb	vb	NOUN
eurjchem-2297	160	15	)	)	PUNCT
eurjchem-2297	160	16	of	of	ADP
eurjchem-2297	160	17	the	the	DET
eurjchem-2297	160	18	un	un	ADJ
eurjchem-2297	160	19	-	-	ADJ
eurjchem-2297	160	20	optimized	optimize	VERB
eurjchem-2297	160	21	structure	structure	NOUN
eurjchem-2297	160	22	were	be	AUX
eurjchem-2297	160	23	located	locate	VERB
eurjchem-2297	160	24	at	at	ADP
eurjchem-2297	160	25	the	the	DET
eurjchem-2297	160	26	g	g	PROPN
eurjchem-2297	160	27	symmetry	symmetry	NOUN
eurjchem-2297	160	28	point	point	NOUN
eurjchem-2297	160	29	indicating	indicate	VERB
eurjchem-2297	160	30	the	the	DET
eurjchem-2297	160	31	presence	presence	NOUN
eurjchem-2297	160	32	of	of	ADP
eurjchem-2297	160	33	direct	direct	ADJ
eurjchem-2297	160	34	band	band	NOUN
eurjchem-2297	160	35	gap	gap	NOUN
eurjchem-2297	160	36	allowed	allow	VERB
eurjchem-2297	160	37	transitions	transition	NOUN
eurjchem-2297	160	38	.	.	PUNCT
eurjchem-2297	161	1	on	on	ADP
eurjchem-2297	161	2	the	the	DET
eurjchem-2297	161	3	contrary	contrary	NOUN
eurjchem-2297	161	4	,	,	PUNCT
eurjchem-2297	161	5	the	the	DET
eurjchem-2297	161	6	conduction	conduction	NOUN
eurjchem-2297	161	7	band	band	NOUN
eurjchem-2297	161	8	minimum	minimum	NOUN
eurjchem-2297	161	9	of	of	ADP
eurjchem-2297	161	10	the	the	DET
eurjchem-2297	161	11	optimized	optimize	VERB
eurjchem-2297	161	12	structure	structure	NOUN
eurjchem-2297	161	13	was	be	AUX
eurjchem-2297	161	14	obtained	obtain	VERB
eurjchem-2297	161	15	near	near	ADP
eurjchem-2297	161	16	the	the	DET
eurjchem-2297	161	17	z	z	NOUN
eurjchem-2297	161	18	symmetry	symmetry	NOUN
eurjchem-2297	161	19	point	point	NOUN
eurjchem-2297	161	20	,	,	PUNCT
eurjchem-2297	161	21	whereas	whereas	SCONJ
eurjchem-2297	161	22	the	the	DET
eurjchem-2297	161	23	valence	valence	NOUN
eurjchem-2297	161	24	band	band	NOUN
eurjchem-2297	161	25	maximum	maximum	NOUN
eurjchem-2297	161	26	is	be	AUX
eurjchem-2297	161	27	linked	link	VERB
eurjchem-2297	161	28	to	to	ADP
eurjchem-2297	161	29	the	the	DET
eurjchem-2297	161	30	b	b	PROPN
eurjchem-2297	161	31	symmetry	symmetry	NOUN
eurjchem-2297	161	32	point	point	NOUN
eurjchem-2297	161	33	,	,	PUNCT
eurjchem-2297	161	34	creating	create	VERB
eurjchem-2297	161	35	an	an	DET
eurjchem-2297	161	36	indirect	indirect	ADJ
eurjchem-2297	161	37	band	band	NOUN
eurjchem-2297	161	38	gap	gap	NOUN
eurjchem-2297	161	39	feature	feature	NOUN
eurjchem-2297	161	40	.	.	PUNCT
eurjchem-2297	162	1	3.1.4	3.1.4	NUM
eurjchem-2297	162	2	.	.	PUNCT
eurjchem-2297	163	1	the	the	DET
eurjchem-2297	163	2	uv	uv	NOUN
eurjchem-2297	163	3	-	-	PUNCT
eurjchem-2297	163	4	vis	vis	X
eurjchem-2297	163	5	analysis	analysis	NOUN
eurjchem-2297	163	6	to	to	PART
eurjchem-2297	163	7	verify	verify	VERB
eurjchem-2297	163	8	the	the	DET
eurjchem-2297	163	9	computational	computational	ADJ
eurjchem-2297	163	10	method	method	NOUN
eurjchem-2297	163	11	,	,	PUNCT
eurjchem-2297	163	12	the	the	DET
eurjchem-2297	163	13	tauc	tauc	NOUN
eurjchem-2297	163	14	method	method	NOUN
eurjchem-2297	163	15	,	,	PUNCT
eurjchem-2297	163	16	which	which	PRON
eurjchem-2297	163	17	relies	rely	VERB
eurjchem-2297	163	18	on	on	ADP
eurjchem-2297	163	19	a	a	DET
eurjchem-2297	163	20	linear	linear	NOUN
eurjchem-2297	163	21	fitting	fitting	NOUN
eurjchem-2297	163	22	of	of	ADP
eurjchem-2297	163	23	equation	equation	NOUN
eurjchem-2297	163	24	(	(	PUNCT
eurjchem-2297	163	25	19	19	NUM
eurjchem-2297	163	26	)	)	PUNCT
eurjchem-2297	163	27	,	,	PUNCT
eurjchem-2297	163	28	was	be	AUX
eurjchem-2297	163	29	used	use	VERB
eurjchem-2297	163	30	to	to	PART
eurjchem-2297	163	31	determine	determine	VERB
eurjchem-2297	163	32	the	the	DET
eurjchem-2297	163	33	optical	optical	ADJ
eurjchem-2297	163	34	absorption	absorption	NOUN
eurjchem-2297	163	35	edge	edge	NOUN
eurjchem-2297	163	36	near	near	ADP
eurjchem-2297	163	37	the	the	DET
eurjchem-2297	163	38	band	band	NOUN
eurjchem-2297	163	39	gap	gap	NOUN
eurjchem-2297	163	40	values	value	NOUN
eurjchem-2297	164	1	[	[	X
eurjchem-2297	164	2	30,31	30,31	NOUN
eurjchem-2297	164	3	]	]	PUNCT
eurjchem-2297	164	4	.	.	PUNCT
eurjchem-2297	165	1	(	(	PUNCT
eurjchem-2297	165	2	𝛼𝛼ℎ𝜈𝜈)1	𝛼𝛼ℎ𝜈𝜈)1	INTJ
eurjchem-2297	165	3	𝑢𝑢⁄	𝑢𝑢⁄	NOUN
eurjchem-2297	165	4	=	=	SYM
eurjchem-2297	165	5	𝐴𝐴	𝐴𝐴	PROPN
eurjchem-2297	165	6	�	�	PROPN
eurjchem-2297	165	7	ℎ𝜈𝜈	ℎ𝜈𝜈	VERB
eurjchem-2297	165	8	−	−	PROPN
eurjchem-2297	165	9	𝐸𝐸𝑔𝑔	𝐸𝐸𝑔𝑔	PROPN
eurjchem-2297	165	10	�	�	PROPN
eurjchem-2297	165	11	(	(	PUNCT
eurjchem-2297	165	12	19	19	NUM
eurjchem-2297	165	13	)	)	PUNCT
eurjchem-2297	165	14	where	where	SCONJ
eurjchem-2297	165	15	ℎ	ℎ	PROPN
eurjchem-2297	165	16	is	be	AUX
eurjchem-2297	165	17	planck	planck	NOUN
eurjchem-2297	165	18	’s	’s	PART
eurjchem-2297	165	19	constant	constant	ADJ
eurjchem-2297	165	20	,	,	PUNCT
eurjchem-2297	165	21	𝜈𝜈	𝜈𝜈	NOUN
eurjchem-2297	165	22	is	be	AUX
eurjchem-2297	165	23	the	the	DET
eurjchem-2297	165	24	photon	photon	NOUN
eurjchem-2297	165	25	’s	’s	PART
eurjchem-2297	165	26	frequency	frequency	NOUN
eurjchem-2297	165	27	,	,	PUNCT
eurjchem-2297	165	28	𝛼𝛼	𝛼𝛼	ADP
eurjchem-2297	165	29	is	be	AUX
eurjchem-2297	165	30	the	the	DET
eurjchem-2297	165	31	absorption	absorption	NOUN
eurjchem-2297	165	32	coefficient	coefficient	NOUN
eurjchem-2297	165	33	,	,	PUNCT
eurjchem-2297	165	34	𝐸𝐸𝑔𝑔	𝐸𝐸𝑔𝑔	PROPN
eurjchem-2297	165	35	is	be	AUX
eurjchem-2297	165	36	the	the	DET
eurjchem-2297	165	37	band	band	NOUN
eurjchem-2297	165	38	gap	gap	NOUN
eurjchem-2297	165	39	and	and	CCONJ
eurjchem-2297	165	40	𝐴𝐴	𝐴𝐴	PROPN
eurjchem-2297	165	41	is	be	AUX
eurjchem-2297	165	42	the	the	DET
eurjchem-2297	165	43	proportionality	proportionality	NOUN
eurjchem-2297	165	44	constant	constant	ADJ
eurjchem-2297	165	45	.	.	PUNCT
eurjchem-2297	166	1	in	in	ADP
eurjchem-2297	166	2	figure	figure	NOUN
eurjchem-2297	166	3	3	3	NUM
eurjchem-2297	166	4	,	,	PUNCT
eurjchem-2297	166	5	a	a	DET
eurjchem-2297	166	6	sharper	sharp	ADJ
eurjchem-2297	166	7	and	and	CCONJ
eurjchem-2297	166	8	more	more	ADJ
eurjchem-2297	166	9	linear	linear	ADJ
eurjchem-2297	166	10	edge	edge	NOUN
eurjchem-2297	166	11	is	be	AUX
eurjchem-2297	166	12	obtained	obtain	VERB
eurjchem-2297	166	13	when	when	SCONJ
eurjchem-2297	166	14	the	the	DET
eurjchem-2297	166	15	exponent	exponent	NOUN
eurjchem-2297	166	16	1	1	NUM
eurjchem-2297	166	17	𝑚𝑚⁄	𝑚𝑚⁄	NOUN
eurjchem-2297	166	18	equals	equal	VERB
eurjchem-2297	166	19	two	two	NUM
eurjchem-2297	166	20	indicating	indicate	VERB
eurjchem-2297	166	21	indirect	indirect	ADJ
eurjchem-2297	166	22	allowed	allow	VERB
eurjchem-2297	166	23	transitions	transition	NOUN
eurjchem-2297	166	24	.	.	PUNCT
eurjchem-2297	167	1	the	the	DET
eurjchem-2297	167	2	tauc	tauc	NOUN
eurjchem-2297	167	3	plot	plot	NOUN
eurjchem-2297	167	4	shows	show	VERB
eurjchem-2297	167	5	that	that	SCONJ
eurjchem-2297	167	6	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	167	7	has	have	VERB
eurjchem-2297	167	8	a	a	DET
eurjchem-2297	167	9	band	band	NOUN
eurjchem-2297	167	10	gap	gap	NOUN
eurjchem-2297	167	11	value	value	NOUN
eurjchem-2297	167	12	of	of	ADP
eurjchem-2297	167	13	2.82	2.82	NUM
eurjchem-2297	167	14	ev	ev	NOUN
eurjchem-2297	167	15	.	.	PROPN
eurjchem-2297	167	16	342	342	NUM
eurjchem-2297	167	17	eshraq	eshraq	PROPN
eurjchem-2297	167	18	ahmed	ahmed	PROPN
eurjchem-2297	167	19	abdullah	abdullah	PROPN
eurjchem-2297	167	20	/	/	SYM
eurjchem-2297	167	21	european	european	PROPN
eurjchem-2297	167	22	journal	journal	PROPN
eurjchem-2297	167	23	of	of	ADP
eurjchem-2297	167	24	chemistry	chemistry	NOUN
eurjchem-2297	167	25	13	13	NUM
eurjchem-2297	167	26	(	(	PUNCT
eurjchem-2297	167	27	3	3	NUM
eurjchem-2297	167	28	)	)	PUNCT
eurjchem-2297	167	29	(	(	PUNCT
eurjchem-2297	167	30	2022	2022	NUM
eurjchem-2297	167	31	)	)	PUNCT
eurjchem-2297	167	32	337	337	NUM
eurjchem-2297	167	33	-	-	SYM
eurjchem-2297	167	34	350	350	NUM
eurjchem-2297	167	35	2022	2022	NUM
eurjchem-2297	167	36	–	–	PUNCT
eurjchem-2297	167	37	european	european	ADJ
eurjchem-2297	167	38	journal	journal	NOUN
eurjchem-2297	167	39	of	of	ADP
eurjchem-2297	167	40	chemistry	chemistry	NOUN
eurjchem-2297	167	41	–	–	PUNCT
eurjchem-2297	167	42	cc	cc	NOUN
eurjchem-2297	167	43	by	by	ADP
eurjchem-2297	167	44	nc	nc	PROPN
eurjchem-2297	167	45	–	–	PUNCT
eurjchem-2297	167	46	doi	doi	NOUN
eurjchem-2297	167	47	:	:	PUNCT
eurjchem-2297	167	48	10.5155	10.5155	NUM
eurjchem-2297	167	49	/	/	SYM
eurjchem-2297	167	50	eurjchem.13.3.337	eurjchem.13.3.337	NOUN
eurjchem-2297	167	51	-	-	SYM
eurjchem-2297	167	52	350.2297	350.2297	NUM
eurjchem-2297	167	53	(	(	PUNCT
eurjchem-2297	167	54	a	a	NOUN
eurjchem-2297	167	55	)	)	PUNCT
eurjchem-2297	167	56	(	(	PUNCT
eurjchem-2297	167	57	b	b	X
eurjchem-2297	167	58	)	)	PUNCT
eurjchem-2297	167	59	figure	figure	NOUN
eurjchem-2297	167	60	4	4	NUM
eurjchem-2297	167	61	.	.	PUNCT
eurjchem-2297	167	62	pdos	pdo	NOUN
eurjchem-2297	167	63	plots	plot	NOUN
eurjchem-2297	167	64	of	of	ADP
eurjchem-2297	167	65	(	(	PUNCT
eurjchem-2297	167	66	a	a	PRON
eurjchem-2297	167	67	)	)	PUNCT
eurjchem-2297	167	68	unoptimized	unoptimized	ADJ
eurjchem-2297	167	69	and	and	CCONJ
eurjchem-2297	167	70	(	(	PUNCT
eurjchem-2297	167	71	b	b	NOUN
eurjchem-2297	167	72	)	)	PUNCT
eurjchem-2297	167	73	optimized	optimize	VERB
eurjchem-2297	167	74	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	167	75	structures	structure	NOUN
eurjchem-2297	167	76	.	.	PUNCT
eurjchem-2297	168	1	this	this	DET
eurjchem-2297	168	2	value	value	NOUN
eurjchem-2297	168	3	is	be	AUX
eurjchem-2297	168	4	identical	identical	ADJ
eurjchem-2297	168	5	to	to	ADP
eurjchem-2297	168	6	the	the	DET
eurjchem-2297	168	7	theoretical	theoretical	ADJ
eurjchem-2297	168	8	gap	gap	NOUN
eurjchem-2297	168	9	of	of	ADP
eurjchem-2297	168	10	the	the	DET
eurjchem-2297	168	11	unoptimized	unoptimized	ADJ
eurjchem-2297	168	12	structure	structure	NOUN
eurjchem-2297	168	13	.	.	PUNCT
eurjchem-2297	169	1	however	however	ADV
eurjchem-2297	169	2	,	,	PUNCT
eurjchem-2297	169	3	the	the	DET
eurjchem-2297	169	4	band	band	NOUN
eurjchem-2297	169	5	gap	gap	NOUN
eurjchem-2297	169	6	of	of	ADP
eurjchem-2297	169	7	the	the	DET
eurjchem-2297	169	8	optimized	optimize	VERB
eurjchem-2297	169	9	structure	structure	NOUN
eurjchem-2297	169	10	is	be	AUX
eurjchem-2297	169	11	46	46	NUM
eurjchem-2297	169	12	%	%	NOUN
eurjchem-2297	169	13	less	less	ADJ
eurjchem-2297	169	14	than	than	ADP
eurjchem-2297	169	15	this	this	DET
eurjchem-2297	169	16	value	value	NOUN
eurjchem-2297	169	17	.	.	PUNCT
eurjchem-2297	170	1	the	the	DET
eurjchem-2297	170	2	underestimation	underestimation	ADJ
eurjchem-2297	170	3	behavior	behavior	NOUN
eurjchem-2297	170	4	is	be	AUX
eurjchem-2297	170	5	a	a	DET
eurjchem-2297	170	6	common	common	ADJ
eurjchem-2297	170	7	band	band	NOUN
eurjchem-2297	170	8	gap	gap	NOUN
eurjchem-2297	170	9	problem	problem	NOUN
eurjchem-2297	170	10	due	due	ADP
eurjchem-2297	170	11	to	to	ADP
eurjchem-2297	170	12	self	self	NOUN
eurjchem-2297	170	13	-	-	PUNCT
eurjchem-2297	170	14	interaction	interaction	NOUN
eurjchem-2297	170	15	errors	error	NOUN
eurjchem-2297	170	16	.	.	PUNCT
eurjchem-2297	171	1	however	however	ADV
eurjchem-2297	171	2	,	,	PUNCT
eurjchem-2297	171	3	this	this	DET
eurjchem-2297	171	4	study	study	NOUN
eurjchem-2297	171	5	illustrates	illustrate	VERB
eurjchem-2297	171	6	that	that	SCONJ
eurjchem-2297	171	7	the	the	DET
eurjchem-2297	171	8	underestimation	underestimation	NOUN
eurjchem-2297	171	9	behavior	behavior	NOUN
eurjchem-2297	171	10	did	do	AUX
eurjchem-2297	171	11	not	not	PART
eurjchem-2297	171	12	occur	occur	VERB
eurjchem-2297	171	13	significantly	significantly	ADV
eurjchem-2297	171	14	on	on	ADP
eurjchem-2297	171	15	the	the	DET
eurjchem-2297	171	16	monoclinic	monoclinic	ADJ
eurjchem-2297	171	17	phase	phase	NOUN
eurjchem-2297	171	18	of	of	ADP
eurjchem-2297	171	19	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	171	20	at	at	ADP
eurjchem-2297	171	21	the	the	DET
eurjchem-2297	171	22	experimental	experimental	ADJ
eurjchem-2297	171	23	lattice	lattice	PROPN
eurjchem-2297	171	24	parameters	parameter	NOUN
eurjchem-2297	171	25	.	.	PUNCT
eurjchem-2297	172	1	the	the	DET
eurjchem-2297	172	2	most	most	ADV
eurjchem-2297	172	3	attractive	attractive	ADJ
eurjchem-2297	172	4	point	point	NOUN
eurjchem-2297	172	5	in	in	ADP
eurjchem-2297	172	6	the	the	DET
eurjchem-2297	172	7	uv	uv	NOUN
eurjchem-2297	172	8	-	-	PUNCT
eurjchem-2297	172	9	vis	vis	X
eurjchem-2297	172	10	analysis	analysis	NOUN
eurjchem-2297	172	11	is	be	AUX
eurjchem-2297	172	12	the	the	DET
eurjchem-2297	172	13	presence	presence	NOUN
eurjchem-2297	172	14	of	of	ADP
eurjchem-2297	172	15	two	two	NUM
eurjchem-2297	172	16	distinct	distinct	ADJ
eurjchem-2297	172	17	allowed	allow	VERB
eurjchem-2297	172	18	transitions	transition	NOUN
eurjchem-2297	172	19	of	of	ADP
eurjchem-2297	172	20	photons	photon	NOUN
eurjchem-2297	172	21	.	.	PUNCT
eurjchem-2297	173	1	the	the	DET
eurjchem-2297	173	2	second	second	ADJ
eurjchem-2297	173	3	allowed	allow	VERB
eurjchem-2297	173	4	transitions	transition	NOUN
eurjchem-2297	173	5	that	that	PRON
eurjchem-2297	173	6	occur	occur	VERB
eurjchem-2297	173	7	at	at	ADP
eurjchem-2297	173	8	3.66	3.66	NUM
eurjchem-2297	173	9	ev	ev	PRON
eurjchem-2297	173	10	experimentally	experimentally	ADV
eurjchem-2297	173	11	assign	assign	NOUN
eurjchem-2297	173	12	to	to	ADP
eurjchem-2297	173	13	the	the	PRON
eurjchem-2297	173	14	𝑚𝑚	𝑚𝑚	ADP
eurjchem-2297	173	15	→	→	PUNCT
eurjchem-2297	173	16	𝜋𝜋∗	𝜋𝜋∗	NOUN
eurjchem-2297	173	17	energy	energy	NOUN
eurjchem-2297	173	18	transitions	transition	NOUN
eurjchem-2297	173	19	of	of	ADP
eurjchem-2297	173	20	nitrate	nitrate	NOUN
eurjchem-2297	173	21	groups	group	NOUN
eurjchem-2297	173	22	[	[	X
eurjchem-2297	173	23	32	32	NUM
eurjchem-2297	173	24	]	]	PUNCT
eurjchem-2297	173	25	.	.	PUNCT
eurjchem-2297	174	1	in	in	ADP
eurjchem-2297	174	2	the	the	DET
eurjchem-2297	174	3	calculated	calculate	VERB
eurjchem-2297	174	4	band	band	NOUN
eurjchem-2297	174	5	structures	structure	NOUN
eurjchem-2297	174	6	,	,	PUNCT
eurjchem-2297	174	7	this	this	DET
eurjchem-2297	174	8	gap	gap	NOUN
eurjchem-2297	174	9	can	can	AUX
eurjchem-2297	174	10	be	be	AUX
eurjchem-2297	174	11	assigned	assign	VERB
eurjchem-2297	174	12	to	to	ADP
eurjchem-2297	174	13	the	the	DET
eurjchem-2297	174	14	allowed	allow	VERB
eurjchem-2297	174	15	transitions	transition	NOUN
eurjchem-2297	174	16	between	between	ADP
eurjchem-2297	174	17	the	the	DET
eurjchem-2297	174	18	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	174	19	valence	valence	NOUN
eurjchem-2297	174	20	band	band	NOUN
eurjchem-2297	174	21	and	and	CCONJ
eurjchem-2297	174	22	a	a	DET
eurjchem-2297	174	23	second	second	ADJ
eurjchem-2297	174	24	conduction	conduction	NOUN
eurjchem-2297	174	25	band	band	NOUN
eurjchem-2297	174	26	,	,	PUNCT
eurjchem-2297	174	27	which	which	PRON
eurjchem-2297	174	28	produce	produce	VERB
eurjchem-2297	174	29	a	a	DET
eurjchem-2297	174	30	direct	direct	ADJ
eurjchem-2297	174	31	band	band	NOUN
eurjchem-2297	174	32	gap	gap	NOUN
eurjchem-2297	174	33	of	of	ADP
eurjchem-2297	174	34	3.2	3.2	NUM
eurjchem-2297	174	35	ev	ev	NOUN
eurjchem-2297	174	36	and	and	CCONJ
eurjchem-2297	174	37	an	an	DET
eurjchem-2297	174	38	indirect	indirect	ADJ
eurjchem-2297	174	39	band	band	NOUN
eurjchem-2297	174	40	gap	gap	NOUN
eurjchem-2297	174	41	of	of	ADP
eurjchem-2297	174	42	2.3	2.3	NUM
eurjchem-2297	174	43	ev	ev	INTJ
eurjchem-2297	174	44	for	for	ADP
eurjchem-2297	174	45	the	the	DET
eurjchem-2297	174	46	unoptimized	unoptimized	ADJ
eurjchem-2297	174	47	and	and	CCONJ
eurjchem-2297	174	48	optimized	optimize	VERB
eurjchem-2297	174	49	structures	structure	NOUN
eurjchem-2297	174	50	,	,	PUNCT
eurjchem-2297	174	51	respectively	respectively	ADV
eurjchem-2297	174	52	.	.	PUNCT
eurjchem-2297	175	1	3.1.5	3.1.5	X
eurjchem-2297	175	2	.	.	PUNCT
eurjchem-2297	176	1	the	the	DET
eurjchem-2297	176	2	pdos	pdo	NOUN
eurjchem-2297	176	3	analysis	analysis	NOUN
eurjchem-2297	176	4	of	of	ADP
eurjchem-2297	176	5	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	176	6	to	to	PART
eurjchem-2297	176	7	gain	gain	VERB
eurjchem-2297	176	8	a	a	DET
eurjchem-2297	176	9	deeper	deep	ADJ
eurjchem-2297	176	10	insight	insight	NOUN
eurjchem-2297	176	11	into	into	ADP
eurjchem-2297	176	12	the	the	DET
eurjchem-2297	176	13	nature	nature	NOUN
eurjchem-2297	176	14	of	of	ADP
eurjchem-2297	176	15	the	the	DET
eurjchem-2297	176	16	bands	band	NOUN
eurjchem-2297	176	17	and	and	CCONJ
eurjchem-2297	176	18	to	to	PART
eurjchem-2297	176	19	know	know	VERB
eurjchem-2297	176	20	how	how	SCONJ
eurjchem-2297	176	21	the	the	DET
eurjchem-2297	176	22	atomic	atomic	ADJ
eurjchem-2297	176	23	orbitals	orbital	NOUN
eurjchem-2297	176	24	are	be	AUX
eurjchem-2297	176	25	combined	combine	VERB
eurjchem-2297	176	26	to	to	PART
eurjchem-2297	176	27	form	form	VERB
eurjchem-2297	176	28	the	the	DET
eurjchem-2297	176	29	bonding	bonding	NOUN
eurjchem-2297	176	30	and	and	CCONJ
eurjchem-2297	176	31	antibonding	antibonde	VERB
eurjchem-2297	176	32	bands	band	NOUN
eurjchem-2297	176	33	,	,	PUNCT
eurjchem-2297	176	34	the	the	DET
eurjchem-2297	176	35	pdos	pdo	NOUN
eurjchem-2297	176	36	study	study	NOUN
eurjchem-2297	176	37	was	be	AUX
eurjchem-2297	176	38	carried	carry	VERB
eurjchem-2297	176	39	out	out	ADP
eurjchem-2297	176	40	at	at	ADP
eurjchem-2297	176	41	the	the	DET
eurjchem-2297	176	42	gga	gga	PROPN
eurjchem-2297	176	43	/	/	SYM
eurjchem-2297	176	44	hcth	hcth	NOUN
eurjchem-2297	176	45	level	level	NOUN
eurjchem-2297	176	46	of	of	ADP
eurjchem-2297	176	47	theory	theory	NOUN
eurjchem-2297	176	48	.	.	PUNCT
eurjchem-2297	177	1	the	the	DET
eurjchem-2297	177	2	obtained	obtain	VERB
eurjchem-2297	177	3	pdos	pdo	NOUN
eurjchem-2297	177	4	in	in	ADP
eurjchem-2297	177	5	figure	figure	NOUN
eurjchem-2297	177	6	4	4	NUM
eurjchem-2297	177	7	illustrates	illustrate	VERB
eurjchem-2297	177	8	that	that	SCONJ
eurjchem-2297	177	9	the	the	DET
eurjchem-2297	177	10	band	band	NOUN
eurjchem-2297	177	11	located	locate	VERB
eurjchem-2297	177	12	above	above	ADP
eurjchem-2297	177	13	the	the	DET
eurjchem-2297	177	14	fermi	fermi	NOUN
eurjchem-2297	177	15	level	level	NOUN
eurjchem-2297	177	16	(	(	PUNCT
eurjchem-2297	177	17	cb	cb	NOUN
eurjchem-2297	177	18	)	)	PUNCT
eurjchem-2297	177	19	has	have	VERB
eurjchem-2297	177	20	the	the	DET
eurjchem-2297	177	21	bi	bi	ADJ
eurjchem-2297	177	22	6p	6p	NUM
eurjchem-2297	177	23	character	character	NOUN
eurjchem-2297	177	24	with	with	ADP
eurjchem-2297	177	25	a	a	DET
eurjchem-2297	177	26	minor	minor	ADJ
eurjchem-2297	177	27	contribution	contribution	NOUN
eurjchem-2297	177	28	of	of	ADP
eurjchem-2297	177	29	the	the	DET
eurjchem-2297	177	30	o	o	NOUN
eurjchem-2297	177	31	2p	2p	NUM
eurjchem-2297	177	32	and	and	CCONJ
eurjchem-2297	177	33	n	n	CCONJ
eurjchem-2297	177	34	2p	2p	NUM
eurjchem-2297	177	35	orbitals	orbital	NOUN
eurjchem-2297	177	36	.	.	PUNCT
eurjchem-2297	178	1	the	the	DET
eurjchem-2297	178	2	highest	high	ADJ
eurjchem-2297	178	3	band	band	NOUN
eurjchem-2297	178	4	below	below	ADP
eurjchem-2297	178	5	the	the	DET
eurjchem-2297	178	6	fermi	fermi	NOUN
eurjchem-2297	178	7	level	level	NOUN
eurjchem-2297	178	8	(	(	PUNCT
eurjchem-2297	178	9	vb	vb	NOUN
eurjchem-2297	178	10	)	)	PUNCT
eurjchem-2297	178	11	consisted	consist	VERB
eurjchem-2297	178	12	mainly	mainly	ADV
eurjchem-2297	178	13	of	of	ADP
eurjchem-2297	178	14	the	the	DET
eurjchem-2297	178	15	o	o	PROPN
eurjchem-2297	178	16	2p	2p	NUM
eurjchem-2297	178	17	orbitals	orbital	NOUN
eurjchem-2297	178	18	with	with	ADP
eurjchem-2297	178	19	little	little	ADJ
eurjchem-2297	178	20	contribution	contribution	NOUN
eurjchem-2297	178	21	from	from	ADP
eurjchem-2297	178	22	the	the	DET
eurjchem-2297	178	23	bi	bi	NOUN
eurjchem-2297	178	24	6p	6p	PROPN
eurjchem-2297	178	25	and	and	CCONJ
eurjchem-2297	178	26	bi	bi	NOUN
eurjchem-2297	178	27	6s	6s	NUM
eurjchem-2297	178	28	orbitals	orbital	NOUN
eurjchem-2297	178	29	.	.	PUNCT
eurjchem-2297	179	1	hybridization	hybridization	NOUN
eurjchem-2297	179	2	between	between	ADP
eurjchem-2297	179	3	these	these	DET
eurjchem-2297	179	4	orbitals	orbital	NOUN
eurjchem-2297	179	5	making	make	VERB
eurjchem-2297	179	6	the	the	DET
eurjchem-2297	179	7	valence	valence	NOUN
eurjchem-2297	179	8	band	band	NOUN
eurjchem-2297	179	9	of	of	ADP
eurjchem-2297	179	10	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	179	11	to	to	PART
eurjchem-2297	179	12	be	be	AUX
eurjchem-2297	179	13	largely	largely	ADV
eurjchem-2297	179	14	dispersed	disperse	VERB
eurjchem-2297	179	15	[	[	X
eurjchem-2297	179	16	33	33	NUM
eurjchem-2297	179	17	]	]	PUNCT
eurjchem-2297	179	18	.	.	PUNCT
eurjchem-2297	180	1	however	however	ADV
eurjchem-2297	180	2	,	,	PUNCT
eurjchem-2297	180	3	andriyevsky	andriyevsky	PROPN
eurjchem-2297	180	4	et	et	PROPN
eurjchem-2297	180	5	al	al	PROPN
eurjchem-2297	180	6	.	.	PROPN
eurjchem-2297	180	7	ascribed	ascribe	VERB
eurjchem-2297	180	8	this	this	DET
eurjchem-2297	180	9	energy	energy	NOUN
eurjchem-2297	180	10	dispersion	dispersion	NOUN
eurjchem-2297	180	11	to	to	ADP
eurjchem-2297	180	12	the	the	DET
eurjchem-2297	180	13	presence	presence	NOUN
eurjchem-2297	180	14	of	of	ADP
eurjchem-2297	180	15	nitrate	nitrate	NOUN
eurjchem-2297	180	16	groups	group	NOUN
eurjchem-2297	180	17	[	[	X
eurjchem-2297	180	18	34	34	NUM
eurjchem-2297	180	19	]	]	PUNCT
eurjchem-2297	180	20	.	.	PUNCT
eurjchem-2297	181	1	this	this	DET
eurjchem-2297	181	2	dispersion	dispersion	NOUN
eurjchem-2297	181	3	produces	produce	VERB
eurjchem-2297	181	4	the	the	DET
eurjchem-2297	181	5	best	good	ADJ
eurjchem-2297	181	6	mobility	mobility	NOUN
eurjchem-2297	181	7	of	of	ADP
eurjchem-2297	181	8	photocarries	photocarrie	NOUN
eurjchem-2297	181	9	and	and	CCONJ
eurjchem-2297	181	10	makes	make	VERB
eurjchem-2297	181	11	bi5o7no3	bi5o7no3	ADJ
eurjchem-2297	181	12	as	as	ADP
eurjchem-2297	181	13	a	a	DET
eurjchem-2297	181	14	promising	promising	ADJ
eurjchem-2297	181	15	photocatalytic	photocatalytic	ADJ
eurjchem-2297	181	16	system	system	NOUN
eurjchem-2297	181	17	[	[	X
eurjchem-2297	181	18	35	35	NUM
eurjchem-2297	181	19	]	]	PUNCT
eurjchem-2297	181	20	.	.	PUNCT
eurjchem-2297	182	1	experimentally	experimentally	ADV
eurjchem-2297	182	2	,	,	PUNCT
eurjchem-2297	182	3	there	there	PRON
eurjchem-2297	182	4	are	be	VERB
eurjchem-2297	182	5	two	two	NUM
eurjchem-2297	182	6	band	band	NOUN
eurjchem-2297	182	7	gaps	gap	NOUN
eurjchem-2297	182	8	in	in	ADP
eurjchem-2297	182	9	figure	figure	NOUN
eurjchem-2297	182	10	3	3	NUM
eurjchem-2297	182	11	.	.	PUNCT
eurjchem-2297	183	1	according	accord	VERB
eurjchem-2297	183	2	to	to	ADP
eurjchem-2297	183	3	the	the	DET
eurjchem-2297	183	4	pdos	pdo	NOUN
eurjchem-2297	183	5	results	result	NOUN
eurjchem-2297	183	6	,	,	PUNCT
eurjchem-2297	183	7	the	the	DET
eurjchem-2297	183	8	first	first	ADJ
eurjchem-2297	183	9	band	band	NOUN
eurjchem-2297	183	10	gap	gap	NOUN
eurjchem-2297	183	11	is	be	AUX
eurjchem-2297	183	12	arising	arise	VERB
eurjchem-2297	183	13	from	from	ADP
eurjchem-2297	183	14	the	the	DET
eurjchem-2297	183	15	allowed	allow	VERB
eurjchem-2297	183	16	transitions	transition	NOUN
eurjchem-2297	183	17	occurred	occur	VERB
eurjchem-2297	183	18	between	between	ADP
eurjchem-2297	183	19	valence	valence	NOUN
eurjchem-2297	183	20	band	band	NOUN
eurjchem-2297	183	21	maximum	maximum	ADJ
eurjchem-2297	183	22	and	and	CCONJ
eurjchem-2297	183	23	the	the	DET
eurjchem-2297	183	24	n	n	ADJ
eurjchem-2297	183	25	2p	2p	NUM
eurjchem-2297	183	26	and	and	CCONJ
eurjchem-2297	183	27	o	o	NOUN
eurjchem-2297	184	1	2p	2p	NUM
eurjchem-2297	184	2	orbitals	orbital	NOUN
eurjchem-2297	184	3	in	in	ADP
eurjchem-2297	184	4	the	the	DET
eurjchem-2297	184	5	conduction	conduction	NOUN
eurjchem-2297	184	6	band	band	NOUN
eurjchem-2297	184	7	,	,	PUNCT
eurjchem-2297	184	8	while	while	SCONJ
eurjchem-2297	184	9	the	the	DET
eurjchem-2297	184	10	second	second	ADJ
eurjchem-2297	184	11	band	band	NOUN
eurjchem-2297	184	12	gap	gap	NOUN
eurjchem-2297	184	13	is	be	AUX
eurjchem-2297	184	14	due	due	ADJ
eurjchem-2297	184	15	to	to	ADP
eurjchem-2297	184	16	the	the	DET
eurjchem-2297	184	17	allowed	allow	VERB
eurjchem-2297	184	18	transitions	transition	NOUN
eurjchem-2297	184	19	taking	take	VERB
eurjchem-2297	184	20	place	place	NOUN
eurjchem-2297	184	21	between	between	ADP
eurjchem-2297	184	22	the	the	DET
eurjchem-2297	184	23	valence	valence	NOUN
eurjchem-2297	184	24	band	band	NOUN
eurjchem-2297	184	25	maximum	maximum	ADJ
eurjchem-2297	184	26	and	and	CCONJ
eurjchem-2297	184	27	the	the	DET
eurjchem-2297	184	28	bi	bi	ADJ
eurjchem-2297	184	29	6p	6p	PROPN
eurjchem-2297	184	30	orbitals	orbital	NOUN
eurjchem-2297	184	31	in	in	ADP
eurjchem-2297	184	32	the	the	DET
eurjchem-2297	184	33	conduction	conduction	NOUN
eurjchem-2297	184	34	band	band	NOUN
eurjchem-2297	184	35	.	.	PUNCT
eurjchem-2297	185	1	there	there	PRON
eurjchem-2297	185	2	is	be	VERB
eurjchem-2297	185	3	a	a	DET
eurjchem-2297	185	4	clear	clear	ADJ
eurjchem-2297	185	5	separation	separation	NOUN
eurjchem-2297	185	6	of	of	ADP
eurjchem-2297	185	7	the	the	DET
eurjchem-2297	185	8	o	o	PROPN
eurjchem-2297	185	9	2p	2p	NUM
eurjchem-2297	185	10	orbitals	orbital	NOUN
eurjchem-2297	185	11	of	of	ADP
eurjchem-2297	185	12	the	the	DET
eurjchem-2297	185	13	nitrate	nitrate	NOUN
eurjchem-2297	185	14	groups	group	NOUN
eurjchem-2297	185	15	in	in	ADP
eurjchem-2297	185	16	the	the	DET
eurjchem-2297	185	17	optimized	optimize	VERB
eurjchem-2297	185	18	structure	structure	NOUN
eurjchem-2297	185	19	.	.	PUNCT
eurjchem-2297	186	1	this	this	PRON
eurjchem-2297	186	2	occurs	occur	VERB
eurjchem-2297	186	3	because	because	SCONJ
eurjchem-2297	186	4	of	of	ADP
eurjchem-2297	186	5	the	the	DET
eurjchem-2297	186	6	uff	uff	PROPN
eurjchem-2297	186	7	relaxation	relaxation	NOUN
eurjchem-2297	186	8	criteria	criterion	NOUN
eurjchem-2297	186	9	dealt	deal	VERB
eurjchem-2297	186	10	with	with	ADP
eurjchem-2297	186	11	nitrate	nitrate	NOUN
eurjchem-2297	186	12	groups	group	NOUN
eurjchem-2297	186	13	as	as	ADP
eurjchem-2297	186	14	a	a	DET
eurjchem-2297	186	15	single	single	ADJ
eurjchem-2297	186	16	component	component	NOUN
eurjchem-2297	186	17	in	in	ADP
eurjchem-2297	186	18	motion	motion	NOUN
eurjchem-2297	186	19	.	.	PUNCT
eurjchem-2297	187	1	this	this	DET
eurjchem-2297	187	2	splitting	splitting	NOUN
eurjchem-2297	187	3	proves	prove	VERB
eurjchem-2297	187	4	that	that	SCONJ
eurjchem-2297	187	5	the	the	DET
eurjchem-2297	187	6	upper	upper	NOUN
eurjchem-2297	187	7	of	of	ADP
eurjchem-2297	187	8	the	the	DET
eurjchem-2297	187	9	valence	valence	NOUN
eurjchem-2297	187	10	band	band	NOUN
eurjchem-2297	187	11	of	of	ADP
eurjchem-2297	187	12	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	187	13	shows	show	VERB
eurjchem-2297	187	14	a	a	DET
eurjchem-2297	187	15	contribution	contribution	NOUN
eurjchem-2297	187	16	of	of	ADP
eurjchem-2297	187	17	o2p	o2p	PROPN
eurjchem-2297	187	18	orbitals	orbital	NOUN
eurjchem-2297	187	19	bonded	bond	VERB
eurjchem-2297	187	20	to	to	ADP
eurjchem-2297	187	21	nitrate	nitrate	NOUN
eurjchem-2297	187	22	groups	group	NOUN
eurjchem-2297	187	23	,	,	PUNCT
eurjchem-2297	187	24	which	which	PRON
eurjchem-2297	187	25	is	be	AUX
eurjchem-2297	187	26	in	in	ADP
eurjchem-2297	187	27	excellent	excellent	ADJ
eurjchem-2297	187	28	agreement	agreement	NOUN
eurjchem-2297	187	29	with	with	ADP
eurjchem-2297	187	30	huang	huang	PROPN
eurjchem-2297	187	31	et	et	PROPN
eurjchem-2297	187	32	al	al	PROPN
eurjchem-2297	187	33	.	.	PUNCT
eurjchem-2297	188	1	[	[	X
eurjchem-2297	188	2	36	36	NUM
eurjchem-2297	188	3	]	]	PUNCT
eurjchem-2297	188	4	.	.	PUNCT
eurjchem-2297	189	1	the	the	DET
eurjchem-2297	189	2	narrow	narrow	ADJ
eurjchem-2297	189	3	band	band	NOUN
eurjchem-2297	189	4	gap	gap	NOUN
eurjchem-2297	189	5	in	in	ADP
eurjchem-2297	189	6	the	the	DET
eurjchem-2297	189	7	optimized	optimize	VERB
eurjchem-2297	189	8	structure	structure	NOUN
eurjchem-2297	189	9	is	be	AUX
eurjchem-2297	189	10	due	due	ADJ
eurjchem-2297	189	11	to	to	ADP
eurjchem-2297	189	12	the	the	DET
eurjchem-2297	189	13	ability	ability	NOUN
eurjchem-2297	189	14	of	of	ADP
eurjchem-2297	189	15	the	the	DET
eurjchem-2297	189	16	bi	bi	PROPN
eurjchem-2297	189	17	6p	6p	PROPN
eurjchem-2297	189	18	orbitals	orbital	NOUN
eurjchem-2297	189	19	to	to	PART
eurjchem-2297	189	20	move	move	VERB
eurjchem-2297	189	21	toward	toward	ADP
eurjchem-2297	189	22	a	a	DET
eurjchem-2297	189	23	lower	low	ADJ
eurjchem-2297	189	24	energy	energy	NOUN
eurjchem-2297	189	25	level	level	NOUN
eurjchem-2297	189	26	and	and	CCONJ
eurjchem-2297	189	27	its	its	PRON
eurjchem-2297	189	28	overlapping	overlap	VERB
eurjchem-2297	189	29	behaviour	behaviour	NOUN
eurjchem-2297	189	30	with	with	ADP
eurjchem-2297	189	31	the	the	DET
eurjchem-2297	189	32	o2p	o2p	PROPN
eurjchem-2297	189	33	and	and	CCONJ
eurjchem-2297	189	34	n2p	n2p	ADP
eurjchem-2297	189	35	orbitals	orbital	NOUN
eurjchem-2297	189	36	,	,	PUNCT
eurjchem-2297	189	37	as	as	SCONJ
eurjchem-2297	189	38	shown	show	VERB
eurjchem-2297	189	39	in	in	ADP
eurjchem-2297	189	40	figure	figure	NOUN
eurjchem-2297	189	41	4	4	NUM
eurjchem-2297	189	42	(	(	PUNCT
eurjchem-2297	189	43	b	b	NOUN
eurjchem-2297	189	44	)	)	PUNCT
eurjchem-2297	189	45	.	.	PUNCT
eurjchem-2297	190	1	the	the	DET
eurjchem-2297	190	2	band	band	NOUN
eurjchem-2297	190	3	below	below	ADP
eurjchem-2297	190	4	the	the	DET
eurjchem-2297	190	5	vb	vb	NOUN
eurjchem-2297	190	6	shows	show	VERB
eurjchem-2297	190	7	a	a	DET
eurjchem-2297	190	8	mixture	mixture	NOUN
eurjchem-2297	190	9	of	of	ADP
eurjchem-2297	190	10	o	o	NOUN
eurjchem-2297	190	11	2p	2p	NUM
eurjchem-2297	190	12	,	,	PUNCT
eurjchem-2297	190	13	n	n	PRON
eurjchem-2297	190	14	2p	2p	NUM
eurjchem-2297	190	15	,	,	PUNCT
eurjchem-2297	190	16	and	and	CCONJ
eurjchem-2297	190	17	bi	bi	ADJ
eurjchem-2297	190	18	6s	6s	NUM
eurjchem-2297	190	19	states	state	NOUN
eurjchem-2297	190	20	.	.	PUNCT
eurjchem-2297	191	1	the	the	DET
eurjchem-2297	191	2	last	last	ADJ
eurjchem-2297	191	3	band	band	NOUN
eurjchem-2297	191	4	located	locate	VERB
eurjchem-2297	191	5	in	in	ADP
eurjchem-2297	191	6	the	the	DET
eurjchem-2297	191	7	energy	energy	NOUN
eurjchem-2297	191	8	range	range	NOUN
eurjchem-2297	191	9	of	of	ADP
eurjchem-2297	191	10	–	–	PUNCT
eurjchem-2297	191	11	16	16	NUM
eurjchem-2297	191	12	→	→	SYM
eurjchem-2297	191	13	–	–	PUNCT
eurjchem-2297	191	14	21	21	NUM
eurjchem-2297	191	15	ev	ev	X
eurjchem-2297	191	16	has	have	VERB
eurjchem-2297	191	17	an	an	DET
eurjchem-2297	191	18	o	o	NOUN
eurjchem-2297	191	19	2s	2s	NUM
eurjchem-2297	191	20	character	character	NOUN
eurjchem-2297	191	21	,	,	PUNCT
eurjchem-2297	191	22	which	which	PRON
eurjchem-2297	191	23	is	be	AUX
eurjchem-2297	191	24	slightly	slightly	ADV
eurjchem-2297	191	25	affected	affect	VERB
eurjchem-2297	191	26	by	by	ADP
eurjchem-2297	191	27	some	some	DET
eurjchem-2297	191	28	n	n	PRON
eurjchem-2297	191	29	2p	2p	NUM
eurjchem-2297	191	30	states	state	NOUN
eurjchem-2297	191	31	.	.	PUNCT
eurjchem-2297	192	1	clearly	clearly	ADV
eurjchem-2297	192	2	,	,	PUNCT
eurjchem-2297	192	3	the	the	DET
eurjchem-2297	192	4	resulted	resulted	ADJ
eurjchem-2297	192	5	states	state	NOUN
eurjchem-2297	192	6	are	be	AUX
eurjchem-2297	192	7	quite	quite	ADV
eurjchem-2297	192	8	flat	flat	ADJ
eurjchem-2297	192	9	and	and	CCONJ
eurjchem-2297	192	10	tight	tight	ADJ
eurjchem-2297	192	11	on	on	ADP
eurjchem-2297	192	12	k	k	NOUN
eurjchem-2297	192	13	-	-	NOUN
eurjchem-2297	192	14	space	space	NOUN
eurjchem-2297	192	15	of	of	ADP
eurjchem-2297	192	16	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	192	17	indicating	indicate	VERB
eurjchem-2297	192	18	the	the	DET
eurjchem-2297	192	19	ionic	ionic	ADJ
eurjchem-2297	192	20	nature	nature	NOUN
eurjchem-2297	192	21	of	of	ADP
eurjchem-2297	192	22	the	the	DET
eurjchem-2297	192	23	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	192	24	framework	framework	NOUN
eurjchem-2297	192	25	and	and	CCONJ
eurjchem-2297	192	26	a	a	DET
eurjchem-2297	192	27	weaker	weak	ADJ
eurjchem-2297	192	28	p	p	NOUN
eurjchem-2297	192	29	-	-	PUNCT
eurjchem-2297	192	30	d	d	NOUN
eurjchem-2297	192	31	interaction	interaction	NOUN
eurjchem-2297	192	32	.	.	PUNCT
eurjchem-2297	193	1	3.2	3.2	NUM
eurjchem-2297	193	2	.	.	PUNCT
eurjchem-2297	193	3	adsorption	adsorption	NOUN
eurjchem-2297	193	4	studies	study	NOUN
eurjchem-2297	193	5	according	accord	VERB
eurjchem-2297	193	6	to	to	PART
eurjchem-2297	193	7	figure	figure	NOUN
eurjchem-2297	193	8	5	5	NUM
eurjchem-2297	193	9	,	,	PUNCT
eurjchem-2297	193	10	there	there	PRON
eurjchem-2297	193	11	is	be	VERB
eurjchem-2297	193	12	a	a	DET
eurjchem-2297	193	13	difference	difference	NOUN
eurjchem-2297	193	14	in	in	ADP
eurjchem-2297	193	15	the	the	DET
eurjchem-2297	193	16	adsorption	adsorption	NOUN
eurjchem-2297	193	17	position	position	NOUN
eurjchem-2297	193	18	of	of	ADP
eurjchem-2297	193	19	the	the	DET
eurjchem-2297	193	20	dye	dye	NOUN
eurjchem-2297	193	21	molecules	molecule	NOUN
eurjchem-2297	193	22	.	.	PUNCT
eurjchem-2297	194	1	mo_h	mo_h	NUM
eurjchem-2297	194	2	dye	dye	NOUN
eurjchem-2297	194	3	molecules	molecule	NOUN
eurjchem-2297	194	4	have	have	AUX
eurjchem-2297	194	5	perpendicular	perpendicular	NOUN
eurjchem-2297	194	6	attached	attach	VERB
eurjchem-2297	194	7	along	along	ADP
eurjchem-2297	194	8	the	the	DET
eurjchem-2297	194	9	b	b	PROPN
eurjchem-2297	194	10	direction	direction	NOUN
eurjchem-2297	194	11	of	of	ADP
eurjchem-2297	194	12	the	the	DET
eurjchem-2297	194	13	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	194	14	framework	framework	NOUN
eurjchem-2297	194	15	at	at	ADP
eurjchem-2297	194	16	the	the	DET
eurjchem-2297	194	17	edge	edge	NOUN
eurjchem-2297	194	18	of	of	ADP
eurjchem-2297	194	19	the	the	DET
eurjchem-2297	194	20	azo	azo	NOUN
eurjchem-2297	194	21	groups	group	NOUN
eurjchem-2297	194	22	.	.	PUNCT
eurjchem-2297	195	1	therefore	therefore	ADV
eurjchem-2297	195	2	,	,	PUNCT
eurjchem-2297	195	3	the	the	DET
eurjchem-2297	195	4	benzene-4	benzene-4	PROPN
eurjchem-2297	195	5	-	-	ADJ
eurjchem-2297	195	6	sulfonic	sulfonic	ADJ
eurjchem-2297	195	7	acid	acid	NOUN
eurjchem-2297	195	8	groups	group	NOUN
eurjchem-2297	195	9	remain	remain	VERB
eurjchem-2297	195	10	outside	outside	ADP
eurjchem-2297	195	11	the	the	DET
eurjchem-2297	195	12	cell	cell	NOUN
eurjchem-2297	195	13	.	.	PUNCT
eurjchem-2297	196	1	in	in	ADP
eurjchem-2297	196	2	general	general	ADJ
eurjchem-2297	196	3	,	,	PUNCT
eurjchem-2297	196	4	there	there	PRON
eurjchem-2297	196	5	are	be	VERB
eurjchem-2297	196	6	two	two	NUM
eurjchem-2297	196	7	regions	region	NOUN
eurjchem-2297	196	8	of	of	ADP
eurjchem-2297	196	9	interaction	interaction	NOUN
eurjchem-2297	196	10	.	.	PUNCT
eurjchem-2297	197	1	the	the	DET
eurjchem-2297	197	2	first	first	ADJ
eurjchem-2297	197	3	region	region	NOUN
eurjchem-2297	197	4	is	be	AUX
eurjchem-2297	197	5	governed	govern	VERB
eurjchem-2297	197	6	by	by	ADP
eurjchem-2297	197	7	the	the	DET
eurjchem-2297	197	8	phenyl	phenyl	NOUN
eurjchem-2297	197	9	−𝑁𝑁(𝐶𝐶𝐻𝐻3)2	−𝑁𝑁(𝐶𝐶𝐻𝐻3)2	PROPN
eurjchem-2297	197	10	fragment	fragment	NOUN
eurjchem-2297	197	11	at	at	ADP
eurjchem-2297	197	12	the	the	DET
eurjchem-2297	197	13	top	top	NOUN
eurjchem-2297	197	14	and	and	CCONJ
eurjchem-2297	197	15	bottom	bottom	NOUN
eurjchem-2297	197	16	of	of	ADP
eurjchem-2297	197	17	the	the	DET
eurjchem-2297	197	18	unit	unit	NOUN
eurjchem-2297	197	19	cell	cell	NOUN
eurjchem-2297	197	20	.	.	PUNCT
eurjchem-2297	198	1	whereas	whereas	SCONJ
eurjchem-2297	198	2	the	the	DET
eurjchem-2297	198	3	second	second	ADJ
eurjchem-2297	198	4	region	region	NOUN
eurjchem-2297	198	5	occurs	occur	VERB
eurjchem-2297	198	6	when	when	SCONJ
eurjchem-2297	198	7	two	two	NUM
eurjchem-2297	198	8	methyl	methyl	NOUN
eurjchem-2297	198	9	orange	orange	PROPN
eurjchem-2297	198	10	molecules	molecule	NOUN
eurjchem-2297	198	11	are	be	AUX
eurjchem-2297	198	12	slipped	slip	VERB
eurjchem-2297	198	13	stacking	stack	VERB
eurjchem-2297	198	14	in	in	ADP
eurjchem-2297	198	15	the	the	DET
eurjchem-2297	198	16	middle	middle	NOUN
eurjchem-2297	198	17	of	of	ADP
eurjchem-2297	198	18	the	the	DET
eurjchem-2297	198	19	unit	unit	NOUN
eurjchem-2297	198	20	cell	cell	NOUN
eurjchem-2297	198	21	.	.	PUNCT
eurjchem-2297	199	1	eshraq	eshraq	PROPN
eurjchem-2297	199	2	ahmed	ahmed	PROPN
eurjchem-2297	199	3	abdullah	abdullah	PROPN
eurjchem-2297	199	4	/	/	SYM
eurjchem-2297	199	5	european	european	PROPN
eurjchem-2297	199	6	journal	journal	PROPN
eurjchem-2297	199	7	of	of	ADP
eurjchem-2297	199	8	chemistry	chemistry	NOUN
eurjchem-2297	199	9	13	13	NUM
eurjchem-2297	199	10	(	(	PUNCT
eurjchem-2297	199	11	3	3	NUM
eurjchem-2297	199	12	)	)	PUNCT
eurjchem-2297	199	13	(	(	PUNCT
eurjchem-2297	199	14	2022	2022	NUM
eurjchem-2297	199	15	)	)	PUNCT
eurjchem-2297	199	16	337	337	NUM
eurjchem-2297	199	17	-	-	SYM
eurjchem-2297	199	18	350	350	NUM
eurjchem-2297	199	19	343	343	NUM
eurjchem-2297	199	20	2022	2022	NUM
eurjchem-2297	199	21	–	–	PUNCT
eurjchem-2297	199	22	european	european	ADJ
eurjchem-2297	199	23	journal	journal	NOUN
eurjchem-2297	199	24	of	of	ADP
eurjchem-2297	199	25	chemistry	chemistry	NOUN
eurjchem-2297	199	26	–	–	PUNCT
eurjchem-2297	199	27	cc	cc	NOUN
eurjchem-2297	199	28	by	by	ADP
eurjchem-2297	199	29	nc	nc	PROPN
eurjchem-2297	199	30	–	–	PUNCT
eurjchem-2297	199	31	doi	doi	NOUN
eurjchem-2297	199	32	:	:	PUNCT
eurjchem-2297	199	33	10.5155	10.5155	NUM
eurjchem-2297	199	34	/	/	SYM
eurjchem-2297	199	35	eurjchem.13.3.337	eurjchem.13.3.337	NOUN
eurjchem-2297	199	36	-	-	SYM
eurjchem-2297	199	37	350.2297	350.2297	NUM
eurjchem-2297	199	38	(	(	PUNCT
eurjchem-2297	199	39	a	a	NOUN
eurjchem-2297	199	40	)	)	PUNCT
eurjchem-2297	199	41	(	(	PUNCT
eurjchem-2297	199	42	b	b	X
eurjchem-2297	199	43	)	)	PUNCT
eurjchem-2297	199	44	(	(	PUNCT
eurjchem-2297	199	45	c	c	X
eurjchem-2297	199	46	)	)	PUNCT
eurjchem-2297	199	47	figure	figure	NOUN
eurjchem-2297	199	48	5	5	NUM
eurjchem-2297	199	49	.	.	PUNCT
eurjchem-2297	199	50	preferable	preferable	ADJ
eurjchem-2297	199	51	adsorption	adsorption	NOUN
eurjchem-2297	199	52	sites	site	NOUN
eurjchem-2297	199	53	of	of	ADP
eurjchem-2297	199	54	mo	mo	PROPN
eurjchem-2297	199	55	dyes	dye	NOUN
eurjchem-2297	199	56	onto	onto	ADP
eurjchem-2297	199	57	the	the	DET
eurjchem-2297	199	58	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	199	59	unit	unit	NOUN
eurjchem-2297	199	60	cell	cell	NOUN
eurjchem-2297	199	61	(	(	PUNCT
eurjchem-2297	199	62	a	a	X
eurjchem-2297	199	63	)	)	PUNCT
eurjchem-2297	199	64	mo_h	mo_h	PROPN
eurjchem-2297	199	65	/	/	SYM
eurjchem-2297	199	66	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	199	67	,	,	PUNCT
eurjchem-2297	199	68	(	(	PUNCT
eurjchem-2297	199	69	b	b	X
eurjchem-2297	199	70	)	)	PUNCT
eurjchem-2297	199	71	mo_na	mo_na	ADJ
eurjchem-2297	199	72	/	/	SYM
eurjchem-2297	199	73	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	199	74	and	and	CCONJ
eurjchem-2297	199	75	(	(	PUNCT
eurjchem-2297	199	76	c	c	NOUN
eurjchem-2297	199	77	)	)	PUNCT
eurjchem-2297	199	78	mo_zwitterion	mo_zwitterion	NOUN
eurjchem-2297	199	79	/	/	SYM
eurjchem-2297	199	80	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	199	81	.	.	PUNCT
eurjchem-2297	200	1	in	in	ADP
eurjchem-2297	200	2	the	the	DET
eurjchem-2297	200	3	case	case	NOUN
eurjchem-2297	200	4	of	of	ADP
eurjchem-2297	200	5	mo_na	mo_na	PROPN
eurjchem-2297	200	6	and	and	CCONJ
eurjchem-2297	200	7	mo_zwitterion	mo_zwitterion	NOUN
eurjchem-2297	200	8	,	,	PUNCT
eurjchem-2297	200	9	the	the	DET
eurjchem-2297	200	10	dye	dye	NOUN
eurjchem-2297	200	11	molecules	molecule	NOUN
eurjchem-2297	200	12	have	have	AUX
eurjchem-2297	200	13	parallel	parallel	VERB
eurjchem-2297	200	14	adsorbed	adsorb	VERB
eurjchem-2297	200	15	along	along	ADP
eurjchem-2297	200	16	the	the	DET
eurjchem-2297	200	17	b	b	PROPN
eurjchem-2297	200	18	direction	direction	NOUN
eurjchem-2297	200	19	.	.	PUNCT
eurjchem-2297	201	1	two	two	NUM
eurjchem-2297	201	2	dye	dye	NOUN
eurjchem-2297	201	3	molecules	molecule	NOUN
eurjchem-2297	201	4	were	be	AUX
eurjchem-2297	201	5	completely	completely	ADV
eurjchem-2297	201	6	encapsulated	encapsulate	VERB
eurjchem-2297	201	7	by	by	ADP
eurjchem-2297	201	8	the	the	DET
eurjchem-2297	201	9	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	201	10	framework	framework	NOUN
eurjchem-2297	201	11	.	.	PUNCT
eurjchem-2297	202	1	a	a	DET
eurjchem-2297	202	2	steric	steric	ADJ
eurjchem-2297	202	3	effect	effect	NOUN
eurjchem-2297	202	4	;	;	PUNCT
eurjchem-2297	202	5	however	however	ADV
eurjchem-2297	202	6	,	,	PUNCT
eurjchem-2297	202	7	prevents	prevent	VERB
eurjchem-2297	202	8	a	a	DET
eurjchem-2297	202	9	complete	complete	ADJ
eurjchem-2297	202	10	encapsulation	encapsulation	NOUN
eurjchem-2297	202	11	of	of	ADP
eurjchem-2297	202	12	the	the	DET
eurjchem-2297	202	13	other	other	ADJ
eurjchem-2297	202	14	two	two	NUM
eurjchem-2297	202	15	molecules	molecule	NOUN
eurjchem-2297	202	16	.	.	PUNCT
eurjchem-2297	203	1	therefore	therefore	ADV
eurjchem-2297	203	2	,	,	PUNCT
eurjchem-2297	203	3	benzene-4	benzene-4	PROPN
eurjchem-2297	203	4	-	-	ADJ
eurjchem-2297	203	5	sulfonate	sulfonate	ADJ
eurjchem-2297	203	6	groups	group	NOUN
eurjchem-2297	203	7	remain	remain	VERB
eurjchem-2297	203	8	outside	outside	ADP
eurjchem-2297	203	9	the	the	DET
eurjchem-2297	203	10	cell	cell	NOUN
eurjchem-2297	203	11	.	.	PUNCT
eurjchem-2297	204	1	3.2.1	3.2.1	NUM
eurjchem-2297	204	2	.	.	PUNCT
eurjchem-2297	204	3	frontier	frontier	NOUN
eurjchem-2297	204	4	molecular	molecular	ADJ
eurjchem-2297	204	5	orbitals	orbital	NOUN
eurjchem-2297	204	6	of	of	ADP
eurjchem-2297	204	7	the	the	DET
eurjchem-2297	204	8	adsorbates	adsorbates	PROPN
eurjchem-2297	204	9	frontier	frontier	NOUN
eurjchem-2297	204	10	molecular	molecular	ADJ
eurjchem-2297	204	11	orbitals	orbital	NOUN
eurjchem-2297	204	12	are	be	AUX
eurjchem-2297	204	13	mostly	mostly	ADV
eurjchem-2297	204	14	described	describe	VERB
eurjchem-2297	204	15	by	by	ADP
eurjchem-2297	204	16	the	the	DET
eurjchem-2297	204	17	highest	high	ADJ
eurjchem-2297	204	18	energy	energy	NOUN
eurjchem-2297	204	19	orbital	orbital	NOUN
eurjchem-2297	204	20	that	that	PRON
eurjchem-2297	204	21	is	be	AUX
eurjchem-2297	204	22	still	still	ADV
eurjchem-2297	204	23	occupied	occupy	VERB
eurjchem-2297	204	24	by	by	ADP
eurjchem-2297	204	25	electrons	electron	NOUN
eurjchem-2297	204	26	(	(	PUNCT
eurjchem-2297	204	27	homo	homo	NOUN
eurjchem-2297	204	28	)	)	PUNCT
eurjchem-2297	204	29	and	and	CCONJ
eurjchem-2297	204	30	the	the	DET
eurjchem-2297	204	31	lowest	low	ADJ
eurjchem-2297	204	32	energy	energy	NOUN
eurjchem-2297	204	33	orbital	orbital	NOUN
eurjchem-2297	204	34	that	that	PRON
eurjchem-2297	204	35	has	have	VERB
eurjchem-2297	204	36	enough	enough	ADJ
eurjchem-2297	204	37	space	space	NOUN
eurjchem-2297	204	38	to	to	PART
eurjchem-2297	204	39	accept	accept	VERB
eurjchem-2297	204	40	electrons	electron	NOUN
eurjchem-2297	204	41	(	(	PUNCT
eurjchem-2297	204	42	lumo	lumo	NOUN
eurjchem-2297	204	43	)	)	PUNCT
eurjchem-2297	205	1	[	[	X
eurjchem-2297	205	2	37	37	NUM
eurjchem-2297	205	3	]	]	PUNCT
eurjchem-2297	205	4	.	.	PUNCT
eurjchem-2297	206	1	figure	figure	NOUN
eurjchem-2297	206	2	6	6	NUM
eurjchem-2297	206	3	illustrates	illustrate	VERB
eurjchem-2297	206	4	that	that	SCONJ
eurjchem-2297	206	5	the	the	DET
eurjchem-2297	206	6	homo	homo	NOUN
eurjchem-2297	206	7	orbital	orbital	NOUN
eurjchem-2297	206	8	of	of	ADP
eurjchem-2297	206	9	the	the	DET
eurjchem-2297	206	10	mo_h	mo_h	PROPN
eurjchem-2297	206	11	optimized	optimize	VERB
eurjchem-2297	206	12	structure	structure	NOUN
eurjchem-2297	206	13	is	be	AUX
eurjchem-2297	206	14	completely	completely	ADV
eurjchem-2297	206	15	localized	localize	VERB
eurjchem-2297	206	16	on	on	ADP
eurjchem-2297	206	17	the	the	DET
eurjchem-2297	206	18	azo	azo	NOUN
eurjchem-2297	206	19	group	group	NOUN
eurjchem-2297	206	20	of	of	ADP
eurjchem-2297	206	21	the	the	DET
eurjchem-2297	206	22	dye	dye	NOUN
eurjchem-2297	206	23	,	,	PUNCT
eurjchem-2297	206	24	indicating	indicate	VERB
eurjchem-2297	206	25	that	that	SCONJ
eurjchem-2297	206	26	the	the	DET
eurjchem-2297	206	27	excitation	excitation	NOUN
eurjchem-2297	206	28	takes	take	VERB
eurjchem-2297	206	29	place	place	NOUN
eurjchem-2297	206	30	from	from	ADP
eurjchem-2297	206	31	𝑚𝑚	𝑚𝑚	ADP
eurjchem-2297	206	32	and	and	CCONJ
eurjchem-2297	206	33	𝜋𝜋	𝜋𝜋	X
eurjchem-2297	206	34	orbitals	orbital	NOUN
eurjchem-2297	206	35	of	of	ADP
eurjchem-2297	206	36	nitrogen	nitrogen	NOUN
eurjchem-2297	206	37	atoms	atom	NOUN
eurjchem-2297	206	38	.	.	PUNCT
eurjchem-2297	207	1	however	however	ADV
eurjchem-2297	207	2	,	,	PUNCT
eurjchem-2297	207	3	before	before	ADP
eurjchem-2297	207	4	the	the	DET
eurjchem-2297	207	5	optimization	optimization	NOUN
eurjchem-2297	207	6	process	process	NOUN
eurjchem-2297	207	7	,	,	PUNCT
eurjchem-2297	207	8	the	the	DET
eurjchem-2297	207	9	homo	homo	NOUN
eurjchem-2297	207	10	lobe	lobe	VERB
eurjchem-2297	207	11	is	be	AUX
eurjchem-2297	207	12	localized	localize	VERB
eurjchem-2297	207	13	along	along	ADP
eurjchem-2297	207	14	the	the	DET
eurjchem-2297	207	15	−𝑁𝑁	−𝑁𝑁	PROPN
eurjchem-2297	207	16	=	=	SYM
eurjchem-2297	207	17	𝑁𝑁	𝑁𝑁	PROPN
eurjchem-2297	207	18	−	−	PROPN
eurjchem-2297	207	19	phenyl−	phenyl−	PROPN
eurjchem-2297	207	20	𝑁𝑁(𝐶𝐶𝐻𝐻3)2	𝑁𝑁(𝐶𝐶𝐻𝐻3)2	PROPN
eurjchem-2297	207	21	fragment	fragment	PROPN
eurjchem-2297	207	22	.	.	PUNCT
eurjchem-2297	208	1	the	the	DET
eurjchem-2297	208	2	presence	presence	NOUN
eurjchem-2297	208	3	of	of	ADP
eurjchem-2297	208	4	electron	electron	NOUN
eurjchem-2297	208	5	donor	donor	NOUN
eurjchem-2297	208	6	groups	group	NOUN
eurjchem-2297	208	7	(	(	PUNCT
eurjchem-2297	208	8	−𝐶𝐶𝐻𝐻3	−𝐶𝐶𝐻𝐻3	NOUN
eurjchem-2297	208	9	)	)	PUNCT
eurjchem-2297	208	10	in	in	ADP
eurjchem-2297	208	11	the	the	DET
eurjchem-2297	208	12	homo	homo	NOUN
eurjchem-2297	208	13	lobe	lobe	NOUN
eurjchem-2297	208	14	leads	lead	VERB
eurjchem-2297	208	15	to	to	PART
eurjchem-2297	208	16	increase	increase	VERB
eurjchem-2297	208	17	the	the	DET
eurjchem-2297	208	18	energy	energy	NOUN
eurjchem-2297	208	19	level	level	NOUN
eurjchem-2297	208	20	of	of	ADP
eurjchem-2297	208	21	the	the	DET
eurjchem-2297	208	22	homo	homo	NOUN
eurjchem-2297	208	23	orbitals	orbital	NOUN
eurjchem-2297	208	24	[	[	X
eurjchem-2297	208	25	38	38	NUM
eurjchem-2297	208	26	]	]	PUNCT
eurjchem-2297	208	27	.	.	PUNCT
eurjchem-2297	209	1	since	since	SCONJ
eurjchem-2297	209	2	a	a	DET
eurjchem-2297	209	3	low	low	ADJ
eurjchem-2297	209	4	energy	energy	NOUN
eurjchem-2297	209	5	gap	gap	NOUN
eurjchem-2297	209	6	between	between	ADP
eurjchem-2297	209	7	homo	homo	NOUN
eurjchem-2297	209	8	and	and	CCONJ
eurjchem-2297	209	9	homo-1	homo-1	PROPN
eurjchem-2297	209	10	energy	energy	NOUN
eurjchem-2297	209	11	levels	level	NOUN
eurjchem-2297	209	12	,	,	PUNCT
eurjchem-2297	209	13	aromatic	aromatic	ADJ
eurjchem-2297	209	14	rings	ring	NOUN
eurjchem-2297	209	15	can	can	AUX
eurjchem-2297	209	16	consider	consider	VERB
eurjchem-2297	209	17	as	as	ADP
eurjchem-2297	209	18	a	a	DET
eurjchem-2297	209	19	second	second	ADJ
eurjchem-2297	209	20	center	center	NOUN
eurjchem-2297	209	21	of	of	ADP
eurjchem-2297	209	22	the	the	DET
eurjchem-2297	209	23	electron	electron	NOUN
eurjchem-2297	209	24	donation	donation	NOUN
eurjchem-2297	209	25	.	.	PUNCT
eurjchem-2297	210	1	in	in	ADP
eurjchem-2297	210	2	the	the	DET
eurjchem-2297	210	3	case	case	NOUN
eurjchem-2297	210	4	of	of	ADP
eurjchem-2297	210	5	the	the	DET
eurjchem-2297	210	6	optimized	optimize	VERB
eurjchem-2297	210	7	mo_na	mo_na	ADJ
eurjchem-2297	210	8	dye	dye	NOUN
eurjchem-2297	210	9	molecule	molecule	NOUN
eurjchem-2297	210	10	,	,	PUNCT
eurjchem-2297	210	11	the	the	DET
eurjchem-2297	210	12	center	center	NOUN
eurjchem-2297	210	13	of	of	ADP
eurjchem-2297	210	14	donation	donation	NOUN
eurjchem-2297	210	15	resides	reside	VERB
eurjchem-2297	210	16	in	in	ADP
eurjchem-2297	210	17	dimethyl	dimethyl	PROPN
eurjchem-2297	210	18	amine	amine	NOUN
eurjchem-2297	210	19	and	and	CCONJ
eurjchem-2297	210	20	sulfonate	sulfonate	ADJ
eurjchem-2297	210	21	groups	group	NOUN
eurjchem-2297	210	22	for	for	ADP
eurjchem-2297	210	23	homo	homo	NOUN
eurjchem-2297	210	24	and	and	CCONJ
eurjchem-2297	210	25	homo-1	homo-1	PROPN
eurjchem-2297	210	26	lobes	lobe	NOUN
eurjchem-2297	210	27	,	,	PUNCT
eurjchem-2297	210	28	respectively	respectively	ADV
eurjchem-2297	210	29	.	.	PUNCT
eurjchem-2297	211	1	the	the	DET
eurjchem-2297	211	2	introduction	introduction	NOUN
eurjchem-2297	211	3	of	of	ADP
eurjchem-2297	211	4	a	a	DET
eurjchem-2297	211	5	low	low	ADJ
eurjchem-2297	211	6	electronegativity	electronegativity	NOUN
eurjchem-2297	211	7	sodium	sodium	NOUN
eurjchem-2297	211	8	atom	atom	NOUN
eurjchem-2297	211	9	on	on	ADP
eurjchem-2297	211	10	the	the	DET
eurjchem-2297	211	11	homo	homo	NOUN
eurjchem-2297	211	12	lobe	lobe	NOUN
eurjchem-2297	211	13	of	of	ADP
eurjchem-2297	211	14	the	the	DET
eurjchem-2297	211	15	un	un	ADJ
eurjchem-2297	211	16	-	-	ADJ
eurjchem-2297	211	17	optimized	optimize	VERB
eurjchem-2297	211	18	mo_na	mo_na	NOUN
eurjchem-2297	211	19	leads	lead	VERB
eurjchem-2297	211	20	to	to	ADP
eurjchem-2297	211	21	a	a	DET
eurjchem-2297	211	22	sharper	sharp	ADJ
eurjchem-2297	211	23	increase	increase	NOUN
eurjchem-2297	211	24	in	in	ADP
eurjchem-2297	211	25	the	the	DET
eurjchem-2297	211	26	energy	energy	NOUN
eurjchem-2297	211	27	level	level	NOUN
eurjchem-2297	211	28	of	of	ADP
eurjchem-2297	211	29	the	the	DET
eurjchem-2297	211	30	frontier	frontier	NOUN
eurjchem-2297	211	31	orbitals	orbital	NOUN
eurjchem-2297	211	32	.	.	PUNCT
eurjchem-2297	212	1	for	for	ADP
eurjchem-2297	212	2	the	the	DET
eurjchem-2297	212	3	mo_zwitterion	mo_zwitterion	NOUN
eurjchem-2297	212	4	dye	dye	PROPN
eurjchem-2297	212	5	,	,	PUNCT
eurjchem-2297	212	6	the	the	DET
eurjchem-2297	212	7	center	center	NOUN
eurjchem-2297	212	8	of	of	ADP
eurjchem-2297	212	9	donation	donation	NOUN
eurjchem-2297	212	10	is	be	AUX
eurjchem-2297	212	11	localized	localize	VERB
eurjchem-2297	212	12	on	on	ADP
eurjchem-2297	212	13	the	the	DET
eurjchem-2297	212	14	sulfonate	sulfonate	ADJ
eurjchem-2297	212	15	group	group	NOUN
eurjchem-2297	212	16	,	,	PUNCT
eurjchem-2297	212	17	which	which	PRON
eurjchem-2297	212	18	is	be	AUX
eurjchem-2297	212	19	enhanced	enhance	VERB
eurjchem-2297	212	20	by	by	ADP
eurjchem-2297	212	21	a	a	DET
eurjchem-2297	212	22	small	small	ADJ
eurjchem-2297	212	23	or	or	CCONJ
eurjchem-2297	212	24	large	large	ADJ
eurjchem-2297	212	25	π	π	NOUN
eurjchem-2297	212	26	-	-	NOUN
eurjchem-2297	212	27	bond	bond	NOUN
eurjchem-2297	212	28	in	in	ADP
eurjchem-2297	212	29	the	the	DET
eurjchem-2297	212	30	homo-1	homo-1	PROPN
eurjchem-2297	212	31	region	region	NOUN
eurjchem-2297	212	32	for	for	ADP
eurjchem-2297	212	33	the	the	DET
eurjchem-2297	212	34	unoptimized	unoptimized	ADJ
eurjchem-2297	212	35	and	and	CCONJ
eurjchem-2297	212	36	optimized	optimize	VERB
eurjchem-2297	212	37	dye	dye	NOUN
eurjchem-2297	212	38	molecules	molecule	NOUN
eurjchem-2297	212	39	,	,	PUNCT
eurjchem-2297	212	40	respectively	respectively	ADV
eurjchem-2297	212	41	.	.	PUNCT
eurjchem-2297	213	1	the	the	DET
eurjchem-2297	213	2	ability	ability	NOUN
eurjchem-2297	213	3	of	of	ADP
eurjchem-2297	213	4	the	the	DET
eurjchem-2297	213	5	sulfonate	sulfonate	ADJ
eurjchem-2297	213	6	groups	group	NOUN
eurjchem-2297	213	7	to	to	PART
eurjchem-2297	213	8	work	work	VERB
eurjchem-2297	213	9	as	as	ADP
eurjchem-2297	213	10	a	a	DET
eurjchem-2297	213	11	center	center	NOUN
eurjchem-2297	213	12	of	of	ADP
eurjchem-2297	213	13	donation	donation	NOUN
eurjchem-2297	213	14	agrees	agree	VERB
eurjchem-2297	213	15	well	well	ADV
eurjchem-2297	213	16	with	with	ADP
eurjchem-2297	213	17	the	the	DET
eurjchem-2297	213	18	research	research	NOUN
eurjchem-2297	213	19	work	work	NOUN
eurjchem-2297	213	20	done	do	VERB
eurjchem-2297	213	21	by	by	ADP
eurjchem-2297	213	22	saleh	saleh	PROPN
eurjchem-2297	213	23	et	et	PROPN
eurjchem-2297	213	24	al	al	PROPN
eurjchem-2297	213	25	.	.	PUNCT
eurjchem-2297	214	1	[	[	X
eurjchem-2297	214	2	39	39	NUM
eurjchem-2297	214	3	]	]	PUNCT
eurjchem-2297	214	4	.	.	PUNCT
eurjchem-2297	215	1	the	the	DET
eurjchem-2297	215	2	shape	shape	NOUN
eurjchem-2297	215	3	of	of	ADP
eurjchem-2297	215	4	the	the	DET
eurjchem-2297	215	5	lumo	lumo	NOUN
eurjchem-2297	215	6	level	level	NOUN
eurjchem-2297	215	7	declares	declare	VERB
eurjchem-2297	215	8	that	that	SCONJ
eurjchem-2297	215	9	the	the	DET
eurjchem-2297	215	10	electron	electron	NOUN
eurjchem-2297	215	11	-	-	PUNCT
eurjchem-2297	215	12	receiving	receive	VERB
eurjchem-2297	215	13	center	center	NOUN
eurjchem-2297	215	14	mainly	mainly	ADV
eurjchem-2297	215	15	distributes	distribute	VERB
eurjchem-2297	215	16	over	over	ADP
eurjchem-2297	215	17	the	the	DET
eurjchem-2297	215	18	entire	entire	ADJ
eurjchem-2297	215	19	dye	dye	NOUN
eurjchem-2297	215	20	molecules	molecule	NOUN
eurjchem-2297	215	21	.	.	PUNCT
eurjchem-2297	216	1	3.2.2	3.2.2	NUM
eurjchem-2297	216	2	.	.	PUNCT
eurjchem-2297	217	1	the	the	DET
eurjchem-2297	217	2	chemical	chemical	NOUN
eurjchem-2297	217	3	reactivity	reactivity	NOUN
eurjchem-2297	217	4	density	density	NOUN
eurjchem-2297	217	5	functional	functional	ADJ
eurjchem-2297	217	6	theory	theory	NOUN
eurjchem-2297	217	7	is	be	AUX
eurjchem-2297	217	8	a	a	DET
eurjchem-2297	217	9	modern	modern	ADJ
eurjchem-2297	217	10	tool	tool	NOUN
eurjchem-2297	217	11	used	use	VERB
eurjchem-2297	217	12	to	to	PART
eurjchem-2297	217	13	provide	provide	VERB
eurjchem-2297	217	14	theoretical	theoretical	ADJ
eurjchem-2297	217	15	insights	insight	NOUN
eurjchem-2297	217	16	into	into	ADP
eurjchem-2297	217	17	the	the	DET
eurjchem-2297	217	18	chemical	chemical	NOUN
eurjchem-2297	217	19	reactivity	reactivity	NOUN
eurjchem-2297	217	20	of	of	ADP
eurjchem-2297	217	21	adsorbate	adsorbate	ADJ
eurjchem-2297	217	22	matter	matter	NOUN
eurjchem-2297	217	23	[	[	X
eurjchem-2297	217	24	40	40	NUM
eurjchem-2297	217	25	-	-	SYM
eurjchem-2297	217	26	42	42	NUM
eurjchem-2297	217	27	]	]	PUNCT
eurjchem-2297	217	28	.	.	PUNCT
eurjchem-2297	218	1	the	the	DET
eurjchem-2297	218	2	molecular	molecular	ADJ
eurjchem-2297	218	3	reactivity	reactivity	NOUN
eurjchem-2297	218	4	of	of	ADP
eurjchem-2297	218	5	dye	dye	NOUN
eurjchem-2297	218	6	molecules	molecule	NOUN
eurjchem-2297	218	7	was	be	AUX
eurjchem-2297	218	8	investigated	investigate	VERB
eurjchem-2297	218	9	in	in	ADP
eurjchem-2297	218	10	terms	term	NOUN
eurjchem-2297	218	11	of	of	ADP
eurjchem-2297	218	12	the	the	DET
eurjchem-2297	218	13	koopmans	koopmans	PROPN
eurjchem-2297	218	14	’	'	PUNCT
eurjchem-2297	218	15	theorem	theorem	VERB
eurjchem-2297	218	16	by	by	ADP
eurjchem-2297	218	17	measuring	measure	VERB
eurjchem-2297	218	18	the	the	DET
eurjchem-2297	218	19	ability	ability	NOUN
eurjchem-2297	218	20	of	of	ADP
eurjchem-2297	218	21	dye	dye	NOUN
eurjchem-2297	218	22	molecules	molecule	NOUN
eurjchem-2297	218	23	to	to	PART
eurjchem-2297	218	24	acquire	acquire	VERB
eurjchem-2297	218	25	electrons	electron	NOUN
eurjchem-2297	218	26	.	.	PUNCT
eurjchem-2297	219	1	thus	thus	ADV
eurjchem-2297	219	2	,	,	PUNCT
eurjchem-2297	219	3	different	different	ADJ
eurjchem-2297	219	4	physical	physical	ADJ
eurjchem-2297	219	5	parameters	parameter	NOUN
eurjchem-2297	219	6	such	such	ADJ
eurjchem-2297	219	7	as	as	ADP
eurjchem-2297	219	8	;	;	PUNCT
eurjchem-2297	219	9	the	the	DET
eurjchem-2297	219	10	chemical	chemical	NOUN
eurjchem-2297	219	11	hardness	hardness	NOUN
eurjchem-2297	219	12	(	(	PUNCT
eurjchem-2297	219	13	η	η	NOUN
eurjchem-2297	219	14	)	)	PUNCT
eurjchem-2297	219	15	,	,	PUNCT
eurjchem-2297	219	16	the	the	DET
eurjchem-2297	219	17	chemical	chemical	NOUN
eurjchem-2297	219	18	potential	potential	NOUN
eurjchem-2297	219	19	(	(	PUNCT
eurjchem-2297	219	20	μ	μ	NOUN
eurjchem-2297	219	21	)	)	PUNCT
eurjchem-2297	219	22	,	,	PUNCT
eurjchem-2297	219	23	the	the	DET
eurjchem-2297	219	24	electronegativity	electronegativity	NOUN
eurjchem-2297	219	25	value	value	NOUN
eurjchem-2297	219	26	(	(	PUNCT
eurjchem-2297	219	27	χ	χ	NOUN
eurjchem-2297	219	28	)	)	PUNCT
eurjchem-2297	219	29	,	,	PUNCT
eurjchem-2297	219	30	the	the	DET
eurjchem-2297	219	31	electrophilicity	electrophilicity	NOUN
eurjchem-2297	219	32	index	index	NOUN
eurjchem-2297	219	33	(	(	PUNCT
eurjchem-2297	219	34	ω	ω	NOUN
eurjchem-2297	219	35	)	)	PUNCT
eurjchem-2297	219	36	and	and	CCONJ
eurjchem-2297	219	37	the	the	DET
eurjchem-2297	219	38	maximum	maximum	ADJ
eurjchem-2297	219	39	number	number	NOUN
eurjchem-2297	219	40	of	of	ADP
eurjchem-2297	219	41	electrons	electron	NOUN
eurjchem-2297	219	42	that	that	PRON
eurjchem-2297	219	43	an	an	DET
eurjchem-2297	219	44	electrophile	electrophile	NOUN
eurjchem-2297	219	45	can	can	AUX
eurjchem-2297	219	46	acquire	acquire	VERB
eurjchem-2297	219	47	have	have	AUX
eurjchem-2297	219	48	been	be	AUX
eurjchem-2297	219	49	extracted	extract	VERB
eurjchem-2297	219	50	.	.	PUNCT
eurjchem-2297	220	1	these	these	DET
eurjchem-2297	220	2	global	global	ADJ
eurjchem-2297	220	3	indexes	index	NOUN
eurjchem-2297	220	4	were	be	AUX
eurjchem-2297	220	5	approximated	approximate	VERB
eurjchem-2297	220	6	from	from	ADP
eurjchem-2297	220	7	homo	homo	NOUN
eurjchem-2297	220	8	(	(	PUNCT
eurjchem-2297	220	9	𝐸𝐸𝐻𝐻	𝐸𝐸𝐻𝐻	PROPN
eurjchem-2297	220	10	)	)	PUNCT
eurjchem-2297	220	11	and	and	CCONJ
eurjchem-2297	220	12	lumo	lumo	NOUN
eurjchem-2297	220	13	(	(	PUNCT
eurjchem-2297	220	14	𝐸𝐸𝐿𝐿	𝐸𝐸𝐿𝐿	PROPN
eurjchem-2297	220	15	)	)	PUNCT
eurjchem-2297	220	16	energies	energy	NOUN
eurjchem-2297	220	17	using	use	VERB
eurjchem-2297	220	18	the	the	DET
eurjchem-2297	220	19	following	follow	VERB
eurjchem-2297	220	20	equations	equation	NOUN
eurjchem-2297	220	21	.	.	PUNCT
eurjchem-2297	221	1	𝜇𝜇	𝜇𝜇	ADP
eurjchem-2297	221	2	=	=	SYM
eurjchem-2297	221	3	−𝜒𝜒	−𝜒𝜒	X
eurjchem-2297	221	4	=	=	SYM
eurjchem-2297	221	5	𝑃𝑃𝐻𝐻+𝑃𝑃𝐿𝐿	𝑃𝑃𝐻𝐻+𝑃𝑃𝐿𝐿	X
eurjchem-2297	221	6	2	2	NUM
eurjchem-2297	221	7	(	(	PUNCT
eurjchem-2297	221	8	20	20	NUM
eurjchem-2297	221	9	)	)	PUNCT
eurjchem-2297	221	10	𝜂𝜂	𝜂𝜂	NOUN
eurjchem-2297	221	11	=	=	PUNCT
eurjchem-2297	221	12	𝑃𝑃𝐿𝐿−𝑃𝑃𝐻𝐻	𝑃𝑃𝐿𝐿−𝑃𝑃𝐻𝐻	NOUN
eurjchem-2297	221	13	2	2	NUM
eurjchem-2297	221	14	(	(	PUNCT
eurjchem-2297	221	15	21	21	NUM
eurjchem-2297	221	16	)	)	PUNCT
eurjchem-2297	221	17	𝑎𝑎	𝑎𝑎	NOUN
eurjchem-2297	221	18	=	=	SYM
eurjchem-2297	221	19	𝜇𝜇2	𝜇𝜇2	NOUN
eurjchem-2297	221	20	2𝜂𝜂	2𝜂𝜂	NOUN
eurjchem-2297	221	21	(	(	PUNCT
eurjchem-2297	221	22	22	22	NUM
eurjchem-2297	221	23	)	)	PUNCT
eurjchem-2297	221	24	∆𝑁𝑁𝑚𝑚𝐻𝐻𝑥𝑥	∆𝑁𝑁𝑚𝑚𝐻𝐻𝑥𝑥	NOUN
eurjchem-2297	221	25	=	=	SYM
eurjchem-2297	221	26	−𝜇𝜇	−𝜇𝜇	NOUN
eurjchem-2297	222	1	𝜂𝜂	𝜂𝜂	NOUN
eurjchem-2297	222	2	(	(	PUNCT
eurjchem-2297	222	3	23	23	NUM
eurjchem-2297	222	4	)	)	PUNCT
eurjchem-2297	222	5	the	the	DET
eurjchem-2297	222	6	calculated	calculate	VERB
eurjchem-2297	222	7	energies	energy	NOUN
eurjchem-2297	222	8	of	of	ADP
eurjchem-2297	222	9	the	the	DET
eurjchem-2297	222	10	homo	homo	NOUN
eurjchem-2297	222	11	and	and	CCONJ
eurjchem-2297	222	12	lumo	lumo	NOUN
eurjchem-2297	222	13	orbitals	orbital	NOUN
eurjchem-2297	222	14	,	,	PUNCT
eurjchem-2297	222	15	along	along	ADP
eurjchem-2297	222	16	with	with	ADP
eurjchem-2297	222	17	the	the	DET
eurjchem-2297	222	18	corresponding	corresponding	ADJ
eurjchem-2297	222	19	values	value	NOUN
eurjchem-2297	222	20	of	of	ADP
eurjchem-2297	222	21	the	the	DET
eurjchem-2297	222	22	physical	physical	ADJ
eurjchem-2297	222	23	parameters	parameter	NOUN
eurjchem-2297	222	24	for	for	ADP
eurjchem-2297	222	25	the	the	DET
eurjchem-2297	222	26	study	study	NOUN
eurjchem-2297	222	27	systems	system	NOUN
eurjchem-2297	222	28	,	,	PUNCT
eurjchem-2297	222	29	are	be	AUX
eurjchem-2297	222	30	listed	list	VERB
eurjchem-2297	222	31	in	in	ADP
eurjchem-2297	222	32	table	table	NOUN
eurjchem-2297	222	33	3	3	NUM
eurjchem-2297	222	34	.	.	PUNCT
eurjchem-2297	222	35	according	accord	VERB
eurjchem-2297	222	36	to	to	ADP
eurjchem-2297	222	37	fukui	fukui	PROPN
eurjchem-2297	222	38	’s	’s	PART
eurjchem-2297	222	39	theory	theory	NOUN
eurjchem-2297	222	40	,	,	PUNCT
eurjchem-2297	222	41	a	a	DET
eurjchem-2297	222	42	high	high	ADJ
eurjchem-2297	222	43	-	-	PUNCT
eurjchem-2297	222	44	energy	energy	NOUN
eurjchem-2297	222	45	value	value	NOUN
eurjchem-2297	222	46	of	of	ADP
eurjchem-2297	222	47	the	the	DET
eurjchem-2297	222	48	homo	homo	NOUN
eurjchem-2297	222	49	orbital	orbital	NOUN
eurjchem-2297	222	50	suggests	suggest	VERB
eurjchem-2297	222	51	a	a	DET
eurjchem-2297	222	52	better	well	ADJ
eurjchem-2297	222	53	capability	capability	NOUN
eurjchem-2297	222	54	of	of	ADP
eurjchem-2297	222	55	the	the	DET
eurjchem-2297	222	56	mo_na	mo_na	ADJ
eurjchem-2297	222	57	dye	dye	NOUN
eurjchem-2297	222	58	to	to	PART
eurjchem-2297	222	59	donate	donate	VERB
eurjchem-2297	222	60	electrons	electron	NOUN
eurjchem-2297	222	61	.	.	PUNCT
eurjchem-2297	223	1	whereas	whereas	SCONJ
eurjchem-2297	223	2	a	a	DET
eurjchem-2297	223	3	low	low	ADJ
eurjchem-2297	223	4	-	-	PUNCT
eurjchem-2297	223	5	energy	energy	NOUN
eurjchem-2297	223	6	value	value	NOUN
eurjchem-2297	223	7	of	of	ADP
eurjchem-2297	223	8	the	the	DET
eurjchem-2297	223	9	lumo	lumo	NOUN
eurjchem-2297	223	10	level	level	NOUN
eurjchem-2297	223	11	indicates	indicate	VERB
eurjchem-2297	223	12	a	a	DET
eurjchem-2297	223	13	great	great	ADJ
eurjchem-2297	223	14	tendency	tendency	NOUN
eurjchem-2297	223	15	of	of	ADP
eurjchem-2297	223	16	the	the	DET
eurjchem-2297	223	17	mo_zwitterion	mo_zwitterion	NOUN
eurjchem-2297	223	18	dye	dye	NOUN
eurjchem-2297	223	19	to	to	PART
eurjchem-2297	223	20	accept	accept	VERB
eurjchem-2297	223	21	electrons	electron	NOUN
eurjchem-2297	223	22	[	[	X
eurjchem-2297	223	23	43,44	43,44	X
eurjchem-2297	223	24	]	]	X
eurjchem-2297	223	25	.	.	PUNCT
eurjchem-2297	224	1	almost	almost	ADV
eurjchem-2297	224	2	all	all	DET
eurjchem-2297	224	3	dyes	dye	NOUN
eurjchem-2297	224	4	show	show	VERB
eurjchem-2297	224	5	smaller	small	ADJ
eurjchem-2297	224	6	energy	energy	NOUN
eurjchem-2297	224	7	gaps	gap	NOUN
eurjchem-2297	224	8	in	in	ADP
eurjchem-2297	224	9	comparison	comparison	NOUN
eurjchem-2297	224	10	to	to	PART
eurjchem-2297	224	11	bi5o7no3	bi5o7no3	VERB
eurjchem-2297	224	12	in	in	ADP
eurjchem-2297	224	13	the	the	DET
eurjchem-2297	224	14	sequence	sequence	NOUN
eurjchem-2297	224	15	of	of	ADP
eurjchem-2297	224	16	mo_zwitterion	mo_zwitterion	NOUN
eurjchem-2297	224	17	<	<	X
eurjchem-2297	224	18	mo_na	mo_na	X
eurjchem-2297	224	19	<	<	X
eurjchem-2297	224	20	mo_h	mo_h	NUM
eurjchem-2297	224	21	implying	imply	VERB
eurjchem-2297	224	22	their	their	PRON
eurjchem-2297	224	23	high	high	ADJ
eurjchem-2297	224	24	chemical	chemical	NOUN
eurjchem-2297	224	25	reactivity	reactivity	NOUN
eurjchem-2297	224	26	and	and	CCONJ
eurjchem-2297	224	27	a	a	DET
eurjchem-2297	224	28	strong	strong	ADJ
eurjchem-2297	224	29	intermolecular	intermolecular	ADJ
eurjchem-2297	224	30	charge	charge	NOUN
eurjchem-2297	224	31	transfer	transfer	NOUN
eurjchem-2297	224	32	during	during	ADP
eurjchem-2297	224	33	the	the	DET
eurjchem-2297	224	34	adsorption	adsorption	NOUN
eurjchem-2297	224	35	process	process	NOUN
eurjchem-2297	224	36	[	[	X
eurjchem-2297	224	37	45,46	45,46	NOUN
eurjchem-2297	224	38	]	]	PUNCT
eurjchem-2297	224	39	.	.	PUNCT
eurjchem-2297	225	1	the	the	DET
eurjchem-2297	225	2	minimum	minimum	ADJ
eurjchem-2297	225	3	energy	energy	NOUN
eurjchem-2297	225	4	gap	gap	NOUN
eurjchem-2297	225	5	of	of	ADP
eurjchem-2297	225	6	the	the	DET
eurjchem-2297	225	7	mo_zwitterion	mo_zwitterion	NOUN
eurjchem-2297	225	8	can	can	AUX
eurjchem-2297	225	9	structurally	structurally	ADV
eurjchem-2297	225	10	be	be	AUX
eurjchem-2297	225	11	attributed	attribute	VERB
eurjchem-2297	225	12	to	to	ADP
eurjchem-2297	225	13	the	the	DET
eurjchem-2297	225	14	conjugation	conjugation	NOUN
eurjchem-2297	225	15	length	length	NOUN
eurjchem-2297	225	16	increase	increase	NOUN
eurjchem-2297	225	17	,	,	PUNCT
eurjchem-2297	225	18	which	which	PRON
eurjchem-2297	225	19	makes	make	VERB
eurjchem-2297	225	20	the	the	DET
eurjchem-2297	225	21	lumo	lumo	ADJ
eurjchem-2297	225	22	level	level	NOUN
eurjchem-2297	225	23	lower	low	ADJ
eurjchem-2297	225	24	.	.	PUNCT
eurjchem-2297	226	1	the	the	DET
eurjchem-2297	226	2	tendency	tendency	NOUN
eurjchem-2297	226	3	of	of	ADP
eurjchem-2297	226	4	electrons	electron	NOUN
eurjchem-2297	226	5	to	to	PART
eurjchem-2297	226	6	escape	escape	VERB
eurjchem-2297	226	7	from	from	ADP
eurjchem-2297	226	8	the	the	DET
eurjchem-2297	226	9	dye	dye	NOUN
eurjchem-2297	226	10	is	be	AUX
eurjchem-2297	226	11	measured	measure	VERB
eurjchem-2297	226	12	by	by	ADP
eurjchem-2297	226	13	the	the	DET
eurjchem-2297	226	14	chemical	chemical	NOUN
eurjchem-2297	226	15	potential	potential	NOUN
eurjchem-2297	226	16	(	(	PUNCT
eurjchem-2297	226	17	μ	μ	NOUN
eurjchem-2297	226	18	)	)	PUNCT
eurjchem-2297	226	19	or	or	CCONJ
eurjchem-2297	226	20	the	the	DET
eurjchem-2297	226	21	electronegativity	electronegativity	NOUN
eurjchem-2297	226	22	value	value	NOUN
eurjchem-2297	226	23	(	(	PUNCT
eurjchem-2297	226	24	χ	χ	NOUN
eurjchem-2297	226	25	)	)	PUNCT
eurjchem-2297	226	26	.	.	PUNCT
eurjchem-2297	227	1	the	the	DET
eurjchem-2297	227	2	electronegativity	electronegativity	NOUN
eurjchem-2297	227	3	values	value	NOUN
eurjchem-2297	227	4	of	of	ADP
eurjchem-2297	227	5	all	all	DET
eurjchem-2297	227	6	dyes	dye	NOUN
eurjchem-2297	227	7	are	be	AUX
eurjchem-2297	227	8	high	high	ADJ
eurjchem-2297	227	9	except	except	SCONJ
eurjchem-2297	227	10	for	for	ADP
eurjchem-2297	227	11	the	the	DET
eurjchem-2297	227	12	unoptimized	unoptimized	ADJ
eurjchem-2297	227	13	mo_na	mo_na	ADJ
eurjchem-2297	227	14	dye	dye	NOUN
eurjchem-2297	227	15	molecule	molecule	NOUN
eurjchem-2297	227	16	.	.	PUNCT
eurjchem-2297	228	1	this	this	DET
eurjchem-2297	228	2	finding	finding	NOUN
eurjchem-2297	228	3	indicates	indicate	VERB
eurjchem-2297	228	4	the	the	DET
eurjchem-2297	228	5	capability	capability	NOUN
eurjchem-2297	228	6	of	of	ADP
eurjchem-2297	228	7	the	the	DET
eurjchem-2297	228	8	dyes	dye	NOUN
eurjchem-2297	228	9	to	to	PART
eurjchem-2297	228	10	accept	accept	VERB
eurjchem-2297	228	11	electrons	electron	NOUN
eurjchem-2297	228	12	from	from	ADP
eurjchem-2297	228	13	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	228	14	when	when	SCONJ
eurjchem-2297	228	15	they	they	PRON
eurjchem-2297	228	16	are	be	AUX
eurjchem-2297	228	17	brought	bring	VERB
eurjchem-2297	228	18	together	together	ADV
eurjchem-2297	228	19	.	.	PUNCT
eurjchem-2297	229	1	however	however	ADV
eurjchem-2297	229	2	,	,	PUNCT
eurjchem-2297	229	3	the	the	DET
eurjchem-2297	229	4	low	low	ADJ
eurjchem-2297	229	5	electronegativity	electronegativity	NOUN
eurjchem-2297	229	6	value	value	NOUN
eurjchem-2297	229	7	of	of	ADP
eurjchem-2297	229	8	the	the	DET
eurjchem-2297	229	9	un	un	ADJ
eurjchem-2297	229	10	-	-	ADJ
eurjchem-2297	229	11	optimized	optimize	VERB
eurjchem-2297	229	12	mo_na	mo_na	VERB
eurjchem-2297	229	13	is	be	AUX
eurjchem-2297	229	14	due	due	ADJ
eurjchem-2297	229	15	to	to	ADP
eurjchem-2297	229	16	the	the	DET
eurjchem-2297	229	17	presence	presence	NOUN
eurjchem-2297	229	18	of	of	ADP
eurjchem-2297	229	19	a	a	DET
eurjchem-2297	229	20	low	low	ADJ
eurjchem-2297	229	21	electronegativity	electronegativity	NOUN
eurjchem-2297	229	22	sodium	sodium	NOUN
eurjchem-2297	229	23	atom	atom	NOUN
eurjchem-2297	229	24	in	in	ADP
eurjchem-2297	229	25	its	its	PRON
eurjchem-2297	229	26	homo	homo	NOUN
eurjchem-2297	229	27	lobe	lobe	NOUN
eurjchem-2297	229	28	structure	structure	NOUN
eurjchem-2297	230	1	[	[	X
eurjchem-2297	230	2	47	47	NUM
eurjchem-2297	230	3	]	]	PUNCT
eurjchem-2297	230	4	.	.	PUNCT
eurjchem-2297	231	1	344	344	NUM
eurjchem-2297	231	2	eshraq	eshraq	PROPN
eurjchem-2297	231	3	ahmed	ahmed	PROPN
eurjchem-2297	231	4	abdullah	abdullah	PROPN
eurjchem-2297	231	5	/	/	SYM
eurjchem-2297	231	6	european	european	PROPN
eurjchem-2297	231	7	journal	journal	PROPN
eurjchem-2297	231	8	of	of	ADP
eurjchem-2297	231	9	chemistry	chemistry	NOUN
eurjchem-2297	231	10	13	13	NUM
eurjchem-2297	231	11	(	(	PUNCT
eurjchem-2297	231	12	3	3	NUM
eurjchem-2297	231	13	)	)	PUNCT
eurjchem-2297	231	14	(	(	PUNCT
eurjchem-2297	231	15	2022	2022	NUM
eurjchem-2297	231	16	)	)	PUNCT
eurjchem-2297	231	17	337	337	NUM
eurjchem-2297	231	18	-	-	SYM
eurjchem-2297	231	19	350	350	NUM
eurjchem-2297	231	20	2022	2022	NUM
eurjchem-2297	231	21	–	–	PUNCT
eurjchem-2297	231	22	european	european	ADJ
eurjchem-2297	231	23	journal	journal	NOUN
eurjchem-2297	231	24	of	of	ADP
eurjchem-2297	231	25	chemistry	chemistry	NOUN
eurjchem-2297	231	26	–	–	PUNCT
eurjchem-2297	231	27	cc	cc	NOUN
eurjchem-2297	231	28	by	by	ADP
eurjchem-2297	231	29	nc	nc	PROPN
eurjchem-2297	231	30	–	–	PUNCT
eurjchem-2297	231	31	doi	doi	NOUN
eurjchem-2297	231	32	:	:	PUNCT
eurjchem-2297	231	33	10.5155	10.5155	NUM
eurjchem-2297	231	34	/	/	SYM
eurjchem-2297	231	35	eurjchem.13.3.337	eurjchem.13.3.337	NUM
eurjchem-2297	231	36	-	-	SYM
eurjchem-2297	231	37	350.2297	350.2297	NUM
eurjchem-2297	231	38	elumo	elumo	ADJ
eurjchem-2297	231	39	=	=	SYM
eurjchem-2297	231	40	-3.223	-3.223	PUNCT
eurjchem-2297	231	41	ev	ev	INTJ
eurjchem-2297	231	42	↕	↕	PROPN
eurjchem-2297	231	43	egap	egap	PROPN
eurjchem-2297	231	44	=	=	PUNCT
eurjchem-2297	232	1	1.853	1.853	NUM
eurjchem-2297	232	2	ev	ev	INTJ
eurjchem-2297	232	3	ehomo	ehomo	NOUN
eurjchem-2297	232	4	=	=	SYM
eurjchem-2297	232	5	-5.076	-5.076	NUM
eurjchem-2297	232	6	ev	ev	INTJ
eurjchem-2297	232	7	ehomo-1	ehomo-1	NUM
eurjchem-2297	232	8	=	=	SYM
eurjchem-2297	232	9	-5.203	-5.203	PUNCT
eurjchem-2297	232	10	ev	ev	ADP
eurjchem-2297	232	11	elumo	elumo	NOUN
eurjchem-2297	232	12	=	=	SYM
eurjchem-2297	232	13	-3.276	-3.276	PUNCT
eurjchem-2297	232	14	ev	ev	X
eurjchem-2297	232	15	↕	↕	PROPN
eurjchem-2297	232	16	egap	egap	PROPN
eurjchem-2297	232	17	=	=	PUNCT
eurjchem-2297	232	18	1.416	1.416	NUM
eurjchem-2297	232	19	ev	ev	INTJ
eurjchem-2297	232	20	ehomo	ehomo	NOUN
eurjchem-2297	232	21	=	=	SYM
eurjchem-2297	232	22	-4.692	-4.692	NOUN
eurjchem-2297	232	23	ev	ev	ADP
eurjchem-2297	233	1	ehomo-1	ehomo-1	PROPN
eurjchem-2297	233	2	=	=	SYM
eurjchem-2297	233	3	-5.979	-5.979	PUNCT
eurjchem-2297	233	4	ev	ev	X
eurjchem-2297	233	5	(	(	PUNCT
eurjchem-2297	233	6	a	a	NOUN
eurjchem-2297	233	7	)	)	PUNCT
eurjchem-2297	233	8	(	(	PUNCT
eurjchem-2297	233	9	d	d	X
eurjchem-2297	233	10	)	)	PUNCT
eurjchem-2297	233	11	elumo	elumo	NOUN
eurjchem-2297	233	12	=	=	SYM
eurjchem-2297	233	13	-3.350	-3.350	PROPN
eurjchem-2297	233	14	ev	ev	INTJ
eurjchem-2297	233	15	↕	↕	PROPN
eurjchem-2297	233	16	egap	egap	PROPN
eurjchem-2297	233	17	=	=	PUNCT
eurjchem-2297	233	18	0.788	0.788	NUM
eurjchem-2297	233	19	ev	ev	INTJ
eurjchem-2297	233	20	ehomo	ehomo	NOUN
eurjchem-2297	233	21	=	=	SYM
eurjchem-2297	233	22	-4.138	-4.138	PROPN
eurjchem-2297	233	23	ev	ev	INTJ
eurjchem-2297	233	24	ehomo-1	ehomo-1	PROPN
eurjchem-2297	233	25	=	=	SYM
eurjchem-2297	233	26	-4.851	-4.851	NOUN
eurjchem-2297	233	27	ev	ev	ADP
eurjchem-2297	233	28	elumo	elumo	PROPN
eurjchem-2297	233	29	=	=	SYM
eurjchem-2297	233	30	-0.769	-0.769	PROPN
eurjchem-2297	233	31	ev	ev	PROPN
eurjchem-2297	233	32	↕	↕	PROPN
eurjchem-2297	233	33	egap	egap	PROPN
eurjchem-2297	233	34	=	=	PUNCT
eurjchem-2297	233	35	0.36	0.36	NUM
eurjchem-2297	233	36	ev	ev	INTJ
eurjchem-2297	233	37	ehomo	ehomo	NOUN
eurjchem-2297	233	38	=	=	SYM
eurjchem-2297	234	1	-1.129	-1.129	PROPN
eurjchem-2297	234	2	ev	ev	ADP
eurjchem-2297	234	3	ehomo-1	ehomo-1	PROPN
eurjchem-2297	234	4	=	=	SYM
eurjchem-2297	234	5	-1.758	-1.758	PROPN
eurjchem-2297	234	6	ev	ev	INTJ
eurjchem-2297	234	7	(	(	PUNCT
eurjchem-2297	234	8	b	b	NOUN
eurjchem-2297	234	9	)	)	PUNCT
eurjchem-2297	234	10	(	(	PUNCT
eurjchem-2297	234	11	e	e	NOUN
eurjchem-2297	234	12	)	)	PUNCT
eurjchem-2297	234	13	elumo	elumo	NOUN
eurjchem-2297	234	14	=	=	SYM
eurjchem-2297	234	15	-4.440	-4.440	PROPN
eurjchem-2297	234	16	ev	ev	INTJ
eurjchem-2297	234	17	↕	↕	PROPN
eurjchem-2297	234	18	egap	egap	PROPN
eurjchem-2297	235	1	=	=	PUNCT
eurjchem-2297	235	2	0.506	0.506	NUM
eurjchem-2297	235	3	ev	ev	INTJ
eurjchem-2297	235	4	ehomo	ehomo	NOUN
eurjchem-2297	235	5	=	=	SYM
eurjchem-2297	235	6	-4.946	-4.946	PUNCT
eurjchem-2297	235	7	ev	ev	INTJ
eurjchem-2297	235	8	ehomo-1	ehomo-1	PROPN
eurjchem-2297	235	9	=	=	SYM
eurjchem-2297	235	10	-5.724	-5.724	NUM
eurjchem-2297	235	11	ev	ev	ADP
eurjchem-2297	235	12	elumo	elumo	NOUN
eurjchem-2297	235	13	=	=	SYM
eurjchem-2297	235	14	-5.132	-5.132	PUNCT
eurjchem-2297	235	15	ev	ev	X
eurjchem-2297	235	16	↕	↕	PROPN
eurjchem-2297	235	17	egap	egap	PROPN
eurjchem-2297	235	18	=	=	PUNCT
eurjchem-2297	235	19	0.291	0.291	NUM
eurjchem-2297	235	20	ev	ev	INTJ
eurjchem-2297	235	21	ehomo	ehomo	NOUN
eurjchem-2297	235	22	=	=	SYM
eurjchem-2297	235	23	-5.423	-5.423	X
eurjchem-2297	235	24	ev	ev	ADP
eurjchem-2297	235	25	ehomo-1	ehomo-1	PROPN
eurjchem-2297	235	26	=	=	SYM
eurjchem-2297	235	27	-5.639	-5.639	PUNCT
eurjchem-2297	235	28	ev	ev	X
eurjchem-2297	235	29	(	(	PUNCT
eurjchem-2297	235	30	c	c	NOUN
eurjchem-2297	235	31	)	)	PUNCT
eurjchem-2297	235	32	(	(	PUNCT
eurjchem-2297	235	33	f	f	X
eurjchem-2297	235	34	)	)	PUNCT
eurjchem-2297	235	35	figure	figure	NOUN
eurjchem-2297	235	36	6	6	NUM
eurjchem-2297	235	37	.	.	PUNCT
eurjchem-2297	235	38	frontier	frontier	NOUN
eurjchem-2297	235	39	molecular	molecular	ADJ
eurjchem-2297	235	40	orbitals	orbital	NOUN
eurjchem-2297	235	41	of	of	ADP
eurjchem-2297	235	42	mo_h	mo_h	PROPN
eurjchem-2297	235	43	,	,	PUNCT
eurjchem-2297	235	44	mo_na	mo_na	ADJ
eurjchem-2297	235	45	,	,	PUNCT
eurjchem-2297	235	46	and	and	CCONJ
eurjchem-2297	235	47	mo_zwitterion	mo_zwitterion	NOUN
eurjchem-2297	235	48	dye	dye	NOUN
eurjchem-2297	235	49	molecules	molecule	NOUN
eurjchem-2297	235	50	(	(	PUNCT
eurjchem-2297	235	51	a	a	DET
eurjchem-2297	235	52	,	,	PUNCT
eurjchem-2297	235	53	b	b	NOUN
eurjchem-2297	235	54	,	,	PUNCT
eurjchem-2297	235	55	c	c	NOUN
eurjchem-2297	235	56	)	)	PUNCT
eurjchem-2297	235	57	optimized	optimize	VERB
eurjchem-2297	235	58	structures	structure	NOUN
eurjchem-2297	235	59	and	and	CCONJ
eurjchem-2297	235	60	(	(	PUNCT
eurjchem-2297	235	61	d	d	NOUN
eurjchem-2297	235	62	,	,	PUNCT
eurjchem-2297	235	63	e	e	NOUN
eurjchem-2297	235	64	,	,	PUNCT
eurjchem-2297	235	65	f	f	X
eurjchem-2297	235	66	)	)	PUNCT
eurjchem-2297	235	67	unoptimized	unoptimized	ADJ
eurjchem-2297	235	68	structures	structure	NOUN
eurjchem-2297	235	69	(	(	PUNCT
eurjchem-2297	235	70	isovalue	isovalue	NOUN
eurjchem-2297	235	71	of	of	ADP
eurjchem-2297	235	72	0.03	0.03	NUM
eurjchem-2297	235	73	)	)	PUNCT
eurjchem-2297	235	74	.	.	PUNCT
eurjchem-2297	236	1	eshraq	eshraq	PROPN
eurjchem-2297	236	2	ahmed	ahmed	PROPN
eurjchem-2297	236	3	abdullah	abdullah	PROPN
eurjchem-2297	236	4	/	/	SYM
eurjchem-2297	236	5	european	european	PROPN
eurjchem-2297	236	6	journal	journal	PROPN
eurjchem-2297	236	7	of	of	ADP
eurjchem-2297	236	8	chemistry	chemistry	NOUN
eurjchem-2297	236	9	13	13	NUM
eurjchem-2297	236	10	(	(	PUNCT
eurjchem-2297	236	11	3	3	NUM
eurjchem-2297	236	12	)	)	PUNCT
eurjchem-2297	236	13	(	(	PUNCT
eurjchem-2297	236	14	2022	2022	NUM
eurjchem-2297	236	15	)	)	PUNCT
eurjchem-2297	236	16	337	337	NUM
eurjchem-2297	236	17	-	-	SYM
eurjchem-2297	236	18	350	350	NUM
eurjchem-2297	236	19	345	345	NUM
eurjchem-2297	236	20	2022	2022	NUM
eurjchem-2297	236	21	–	–	PUNCT
eurjchem-2297	236	22	european	european	ADJ
eurjchem-2297	236	23	journal	journal	NOUN
eurjchem-2297	236	24	of	of	ADP
eurjchem-2297	236	25	chemistry	chemistry	NOUN
eurjchem-2297	236	26	–	–	PUNCT
eurjchem-2297	236	27	cc	cc	NOUN
eurjchem-2297	236	28	by	by	ADP
eurjchem-2297	236	29	nc	nc	PROPN
eurjchem-2297	236	30	–	–	PUNCT
eurjchem-2297	236	31	doi	doi	NOUN
eurjchem-2297	236	32	:	:	PUNCT
eurjchem-2297	236	33	10.5155	10.5155	NUM
eurjchem-2297	236	34	/	/	SYM
eurjchem-2297	236	35	eurjchem.13.3.337	eurjchem.13.3.337	NUM
eurjchem-2297	236	36	-	-	SYM
eurjchem-2297	236	37	350.2297	350.2297	NUM
eurjchem-2297	236	38	table	table	NOUN
eurjchem-2297	236	39	3	3	NUM
eurjchem-2297	236	40	.	.	PUNCT
eurjchem-2297	236	41	calculated	calculate	VERB
eurjchem-2297	236	42	physical	physical	ADJ
eurjchem-2297	236	43	parameters	parameter	NOUN
eurjchem-2297	236	44	of	of	ADP
eurjchem-2297	236	45	dye	dye	NOUN
eurjchem-2297	236	46	molecules	molecule	NOUN
eurjchem-2297	236	47	at	at	ADP
eurjchem-2297	236	48	the	the	DET
eurjchem-2297	236	49	gga	gga	PROPN
eurjchem-2297	236	50	/	/	SYM
eurjchem-2297	236	51	hcth	hcth	NOUN
eurjchem-2297	236	52	level	level	NOUN
eurjchem-2297	236	53	of	of	ADP
eurjchem-2297	236	54	theory	theory	NOUN
eurjchem-2297	236	55	structure	structure	NOUN
eurjchem-2297	236	56	𝑬𝑬𝑯𝑯	𝑬𝑬𝑯𝑯	PROPN
eurjchem-2297	236	57	(	(	PUNCT
eurjchem-2297	236	58	𝐞𝐞𝐞𝐞	𝐞𝐞𝐞𝐞	NOUN
eurjchem-2297	236	59	)	)	PUNCT
eurjchem-2297	236	60	𝑬𝑬𝑳𝑳	𝑬𝑬𝑳𝑳	PROPN
eurjchem-2297	236	61	(	(	PUNCT
eurjchem-2297	236	62	𝐞𝐞𝐞𝐞	𝐞𝐞𝐞𝐞	NOUN
eurjchem-2297	236	63	)	)	PUNCT
eurjchem-2297	237	1	𝑬𝑬𝒈𝒈𝒈𝒈𝒈𝒈	𝑬𝑬𝒈𝒈𝒈𝒈𝒈𝒈	PROPN
eurjchem-2297	237	2	(	(	PUNCT
eurjchem-2297	237	3	𝐞𝐞𝐞𝐞	𝐞𝐞𝐞𝐞	PROPN
eurjchem-2297	237	4	)	)	PUNCT
eurjchem-2297	237	5	𝝁𝝁	𝝁𝝁	PROPN
eurjchem-2297	237	6	(	(	PUNCT
eurjchem-2297	237	7	𝐞𝐞𝐞𝐞	𝐞𝐞𝐞𝐞	PROPN
eurjchem-2297	237	8	)	)	PUNCT
eurjchem-2297	237	9	𝝌𝝌	𝝌𝝌	PROPN
eurjchem-2297	237	10	(	(	PUNCT
eurjchem-2297	237	11	𝐞𝐞𝐞𝐞	𝐞𝐞𝐞𝐞	PROPN
eurjchem-2297	237	12	)	)	PUNCT
eurjchem-2297	237	13	𝜼𝜼	𝜼𝜼	PROPN
eurjchem-2297	237	14	(	(	PUNCT
eurjchem-2297	237	15	𝐞𝐞𝐞𝐞	𝐞𝐞𝐞𝐞	PROPN
eurjchem-2297	237	16	)	)	PUNCT
eurjchem-2297	237	17	𝝎𝝎	𝝎𝝎	PROPN
eurjchem-2297	237	18	(	(	PUNCT
eurjchem-2297	237	19	𝐞𝐞𝐞𝐞	𝐞𝐞𝐞𝐞	PROPN
eurjchem-2297	237	20	)	)	PUNCT
eurjchem-2297	237	21	∆𝑵𝑵𝒎𝒎𝒈𝒈𝒎𝒎	∆𝑵𝑵𝒎𝒎𝒈𝒈𝒎𝒎	VERB
eurjchem-2297	237	22	ect	ect	PROPN
eurjchem-2297	237	23	optimized	optimize	VERB
eurjchem-2297	237	24	mo_h	mo_h	PROPN
eurjchem-2297	237	25	-5.076	-5.076	NUM
eurjchem-2297	238	1	-3.223	-3.223	NOUN
eurjchem-2297	238	2	1.853	1.853	NUM
eurjchem-2297	238	3	-4.150	-4.150	NUM
eurjchem-2297	239	1	4.150	4.150	NUM
eurjchem-2297	239	2	0.927	0.927	NUM
eurjchem-2297	239	3	9.292	9.292	NUM
eurjchem-2297	239	4	4.479	4.479	NUM
eurjchem-2297	239	5	0.268	0.268	NUM
eurjchem-2297	239	6	mo_na	mo_na	VERB
eurjchem-2297	239	7	-4.138	-4.138	PUNCT
eurjchem-2297	239	8	-3.350	-3.350	PROPN
eurjchem-2297	239	9	0.788	0.788	NUM
eurjchem-2297	239	10	-3.744	-3.744	NUM
eurjchem-2297	239	11	3.744	3.744	NUM
eurjchem-2297	239	12	0.394	0.394	NUM
eurjchem-2297	239	13	17.789	17.789	NUM
eurjchem-2297	239	14	9.503	9.503	NUM
eurjchem-2297	239	15	-4.760	-4.760	NOUN
eurjchem-2297	239	16	mo_zwitterion	mo_zwitterion	NOUN
eurjchem-2297	239	17	-4.946	-4.946	PROPN
eurjchem-2297	239	18	-4.440	-4.440	ADP
eurjchem-2297	239	19	0.506	0.506	NUM
eurjchem-2297	239	20	-4.693	-4.693	PUNCT
eurjchem-2297	240	1	4.693	4.693	NUM
eurjchem-2297	240	2	0.253	0.253	NUM
eurjchem-2297	240	3	43.526	43.526	NUM
eurjchem-2297	240	4	18.549	18.549	NUM
eurjchem-2297	240	5	-13.80	-13.80	PROPN
eurjchem-2297	240	6	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	240	7	-4.330	-4.330	PUNCT
eurjchem-2297	240	8	-2.823	-2.823	NUM
eurjchem-2297	240	9	1.507	1.507	NUM
eurjchem-2297	240	10	-3.577	-3.577	NUM
eurjchem-2297	240	11	3.577	3.577	NUM
eurjchem-2297	240	12	0.754	0.754	NUM
eurjchem-2297	240	13	8.488	8.488	NUM
eurjchem-2297	240	14	4.747	4.747	NUM
eurjchem-2297	240	15	unoptimized	unoptimized	ADJ
eurjchem-2297	240	16	mo_h	mo_h	PROPN
eurjchem-2297	240	17	-4.692	-4.692	SYM
eurjchem-2297	240	18	-3.276	-3.276	PROPN
eurjchem-2297	240	19	1.416	1.416	NUM
eurjchem-2297	240	20	-3.984	-3.984	NUM
eurjchem-2297	240	21	3.984	3.984	NUM
eurjchem-2297	240	22	0.708	0.708	NUM
eurjchem-2297	240	23	11.209	11.209	NUM
eurjchem-2297	240	24	5.627	5.627	NUM
eurjchem-2297	240	25	-2.86	-2.86	NOUN
eurjchem-2297	240	26	mo_na	mo_na	VERB
eurjchem-2297	240	27	-1.129	-1.129	SYM
eurjchem-2297	240	28	-0.769	-0.769	NOUN
eurjchem-2297	240	29	0.360	0.360	NUM
eurjchem-2297	240	30	-0.949	-0.949	NUM
eurjchem-2297	240	31	0.949	0.949	NUM
eurjchem-2297	240	32	0.180	0.180	NUM
eurjchem-2297	240	33	2.502	2.502	NUM
eurjchem-2297	240	34	5.272	5.272	NUM
eurjchem-2297	240	35	-2.50	-2.50	NUM
eurjchem-2297	240	36	mo_zwitterion	mo_zwitterion	NOUN
eurjchem-2297	240	37	-5.423	-5.423	NOUN
eurjchem-2297	240	38	-5.132	-5.132	NOUN
eurjchem-2297	240	39	0.291	0.291	NUM
eurjchem-2297	240	40	-5.278	-5.278	NUM
eurjchem-2297	240	41	5.278	5.278	NUM
eurjchem-2297	240	42	0.146	0.146	NUM
eurjchem-2297	240	43	95.711	95.711	NUM
eurjchem-2297	240	44	36.271	36.271	NUM
eurjchem-2297	240	45	-33.5	-33.5	PART
eurjchem-2297	240	46	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	240	47	-5.362	-5.362	PRON
eurjchem-2297	240	48	-2.519	-2.519	PUNCT
eurjchem-2297	240	49	2.843	2.843	NUM
eurjchem-2297	240	50	-3.941	-3.941	NUM
eurjchem-2297	240	51	3.941	3.941	NUM
eurjchem-2297	240	52	1.422	1.422	NUM
eurjchem-2297	240	53	5.462	5.462	NUM
eurjchem-2297	240	54	2.772	2.772	NUM
eurjchem-2297	240	55	figure	figure	NOUN
eurjchem-2297	240	56	7	7	NUM
eurjchem-2297	240	57	.	.	PUNCT
eurjchem-2297	240	58	absorption	absorption	NOUN
eurjchem-2297	240	59	spectra	spectra	NOUN
eurjchem-2297	240	60	of	of	ADP
eurjchem-2297	240	61	mo	mo	PROPN
eurjchem-2297	240	62	dye	dye	NOUN
eurjchem-2297	240	63	structures	structure	NOUN
eurjchem-2297	240	64	similarly	similarly	ADV
eurjchem-2297	240	65	,	,	PUNCT
eurjchem-2297	240	66	high	high	ADJ
eurjchem-2297	240	67	values	value	NOUN
eurjchem-2297	240	68	of	of	ADP
eurjchem-2297	240	69	the	the	DET
eurjchem-2297	240	70	electrophilicity	electrophilicity	NOUN
eurjchem-2297	240	71	index	index	NOUN
eurjchem-2297	240	72	(	(	PUNCT
eurjchem-2297	240	73	ω	ω	NOUN
eurjchem-2297	240	74	)	)	PUNCT
eurjchem-2297	240	75	illustrate	illustrate	VERB
eurjchem-2297	240	76	the	the	DET
eurjchem-2297	240	77	ability	ability	NOUN
eurjchem-2297	240	78	of	of	ADP
eurjchem-2297	240	79	dyes	dye	NOUN
eurjchem-2297	240	80	to	to	PART
eurjchem-2297	240	81	work	work	VERB
eurjchem-2297	240	82	as	as	ADP
eurjchem-2297	240	83	good	good	ADJ
eurjchem-2297	240	84	electrophile	electrophile	ADJ
eurjchem-2297	240	85	species	specie	NOUN
eurjchem-2297	240	86	during	during	ADP
eurjchem-2297	240	87	adsorption	adsorption	NOUN
eurjchem-2297	240	88	.	.	PUNCT
eurjchem-2297	241	1	to	to	PART
eurjchem-2297	241	2	support	support	VERB
eurjchem-2297	241	3	the	the	DET
eurjchem-2297	241	4	above	above	ADJ
eurjchem-2297	241	5	findings	finding	NOUN
eurjchem-2297	241	6	,	,	PUNCT
eurjchem-2297	241	7	the	the	DET
eurjchem-2297	241	8	electrophilicity	electrophilicity	NOUN
eurjchem-2297	241	9	-	-	PUNCT
eurjchem-2297	241	10	based	base	VERB
eurjchem-2297	241	11	charge	charge	NOUN
eurjchem-2297	241	12	transfer	transfer	NOUN
eurjchem-2297	241	13	(	(	PUNCT
eurjchem-2297	241	14	ect	ect	ADJ
eurjchem-2297	241	15	)	)	PUNCT
eurjchem-2297	241	16	method	method	NOUN
eurjchem-2297	241	17	was	be	AUX
eurjchem-2297	241	18	used	use	VERB
eurjchem-2297	241	19	to	to	PART
eurjchem-2297	241	20	determine	determine	VERB
eurjchem-2297	241	21	the	the	DET
eurjchem-2297	241	22	direction	direction	NOUN
eurjchem-2297	241	23	of	of	ADP
eurjchem-2297	241	24	a	a	DET
eurjchem-2297	241	25	charge	charge	NOUN
eurjchem-2297	241	26	transfer	transfer	NOUN
eurjchem-2297	241	27	.	.	PUNCT
eurjchem-2297	242	1	the	the	DET
eurjchem-2297	242	2	ect	ect	ADJ
eurjchem-2297	242	3	values	value	NOUN
eurjchem-2297	242	4	were	be	AUX
eurjchem-2297	242	5	calculated	calculate	VERB
eurjchem-2297	242	6	using	use	VERB
eurjchem-2297	242	7	the	the	DET
eurjchem-2297	242	8	following	follow	VERB
eurjchem-2297	242	9	equation	equation	NOUN
eurjchem-2297	242	10	𝐸𝐸𝐶𝐶𝑇𝑇	𝐸𝐸𝐶𝐶𝑇𝑇	NOUN
eurjchem-2297	242	11	=	=	SYM
eurjchem-2297	242	12	∆𝑁𝑁maxbi5o7no3	∆𝑁𝑁maxbi5o7no3	NOUN
eurjchem-2297	242	13	−	−	PROPN
eurjchem-2297	242	14	∆𝑁𝑁max𝑑𝑑𝑑𝑑𝑒𝑒	∆𝑁𝑁max𝑑𝑑𝑑𝑑𝑒𝑒	NOUN
eurjchem-2297	242	15	(	(	PUNCT
eurjchem-2297	242	16	24	24	NUM
eurjchem-2297	242	17	)	)	PUNCT
eurjchem-2297	242	18	when	when	SCONJ
eurjchem-2297	242	19	a	a	DET
eurjchem-2297	242	20	dye	dye	NOUN
eurjchem-2297	242	21	molecule	molecule	NOUN
eurjchem-2297	242	22	approaches	approach	VERB
eurjchem-2297	242	23	the	the	DET
eurjchem-2297	242	24	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	242	25	unit	unit	NOUN
eurjchem-2297	242	26	cell	cell	NOUN
eurjchem-2297	242	27	,	,	PUNCT
eurjchem-2297	242	28	there	there	PRON
eurjchem-2297	242	29	are	be	VERB
eurjchem-2297	242	30	two	two	NUM
eurjchem-2297	242	31	ect	ect	ADJ
eurjchem-2297	242	32	possible	possible	ADJ
eurjchem-2297	242	33	values	value	NOUN
eurjchem-2297	242	34	;	;	PUNCT
eurjchem-2297	242	35	greater	great	ADJ
eurjchem-2297	242	36	or	or	CCONJ
eurjchem-2297	242	37	less	less	ADJ
eurjchem-2297	242	38	than	than	ADP
eurjchem-2297	242	39	zero	zero	NUM
eurjchem-2297	242	40	.	.	PUNCT
eurjchem-2297	243	1	if	if	SCONJ
eurjchem-2297	243	2	the	the	DET
eurjchem-2297	243	3	ect	ect	ADJ
eurjchem-2297	243	4	value	value	NOUN
eurjchem-2297	243	5	is	be	AUX
eurjchem-2297	243	6	greater	great	ADJ
eurjchem-2297	243	7	than	than	ADP
eurjchem-2297	243	8	zero	zero	NUM
eurjchem-2297	243	9	,	,	PUNCT
eurjchem-2297	243	10	the	the	DET
eurjchem-2297	243	11	charge	charge	NOUN
eurjchem-2297	243	12	will	will	AUX
eurjchem-2297	243	13	flow	flow	VERB
eurjchem-2297	243	14	from	from	ADP
eurjchem-2297	243	15	the	the	DET
eurjchem-2297	243	16	dye	dye	NOUN
eurjchem-2297	243	17	to	to	PART
eurjchem-2297	243	18	bi5o7no3	bi5o7no3	VERB
eurjchem-2297	243	19	.	.	PUNCT
eurjchem-2297	244	1	whereas	whereas	SCONJ
eurjchem-2297	244	2	if	if	SCONJ
eurjchem-2297	244	3	the	the	DET
eurjchem-2297	244	4	ect	ect	ADJ
eurjchem-2297	244	5	value	value	NOUN
eurjchem-2297	244	6	is	be	AUX
eurjchem-2297	244	7	less	less	ADJ
eurjchem-2297	244	8	than	than	ADP
eurjchem-2297	244	9	zero	zero	NUM
eurjchem-2297	244	10	,	,	PUNCT
eurjchem-2297	244	11	the	the	DET
eurjchem-2297	244	12	charge	charge	NOUN
eurjchem-2297	244	13	tends	tend	VERB
eurjchem-2297	244	14	to	to	PART
eurjchem-2297	244	15	move	move	VERB
eurjchem-2297	244	16	towards	towards	ADP
eurjchem-2297	244	17	the	the	DET
eurjchem-2297	244	18	dye	dye	NOUN
eurjchem-2297	244	19	molecule	molecule	NOUN
eurjchem-2297	244	20	[	[	X
eurjchem-2297	244	21	48	48	NUM
eurjchem-2297	244	22	]	]	PUNCT
eurjchem-2297	244	23	.	.	PUNCT
eurjchem-2297	245	1	in	in	ADP
eurjchem-2297	245	2	general	general	ADJ
eurjchem-2297	245	3	,	,	PUNCT
eurjchem-2297	245	4	the	the	DET
eurjchem-2297	245	5	calculated	calculate	VERB
eurjchem-2297	245	6	ect	ect	VERB
eurjchem-2297	245	7	values	value	NOUN
eurjchem-2297	245	8	of	of	ADP
eurjchem-2297	245	9	all	all	DET
eurjchem-2297	245	10	dyes	dye	NOUN
eurjchem-2297	245	11	considered	consider	VERB
eurjchem-2297	245	12	were	be	AUX
eurjchem-2297	245	13	negative	negative	ADJ
eurjchem-2297	245	14	,	,	PUNCT
eurjchem-2297	245	15	indicating	indicate	VERB
eurjchem-2297	245	16	that	that	SCONJ
eurjchem-2297	245	17	the	the	DET
eurjchem-2297	245	18	electrons	electron	NOUN
eurjchem-2297	245	19	will	will	AUX
eurjchem-2297	245	20	transfer	transfer	VERB
eurjchem-2297	245	21	from	from	ADP
eurjchem-2297	245	22	the	the	DET
eurjchem-2297	245	23	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	245	24	unit	unit	NOUN
eurjchem-2297	245	25	cell	cell	NOUN
eurjchem-2297	245	26	to	to	ADP
eurjchem-2297	245	27	the	the	DET
eurjchem-2297	245	28	dye	dye	NOUN
eurjchem-2297	245	29	molecule	molecule	NOUN
eurjchem-2297	245	30	during	during	ADP
eurjchem-2297	245	31	adsorption	adsorption	NOUN
eurjchem-2297	245	32	.	.	PUNCT
eurjchem-2297	246	1	although	although	SCONJ
eurjchem-2297	246	2	the	the	DET
eurjchem-2297	246	3	unoptimized	unoptimized	ADJ
eurjchem-2297	246	4	methyl	methyl	NOUN
eurjchem-2297	246	5	orange	orange	PROPN
eurjchem-2297	246	6	dye	dye	NOUN
eurjchem-2297	246	7	structures	structure	NOUN
eurjchem-2297	246	8	are	be	AUX
eurjchem-2297	246	9	more	more	ADV
eurjchem-2297	246	10	reactive	reactive	ADJ
eurjchem-2297	246	11	compared	compare	VERB
eurjchem-2297	246	12	to	to	ADP
eurjchem-2297	246	13	others	other	NOUN
eurjchem-2297	246	14	,	,	PUNCT
eurjchem-2297	246	15	the	the	DET
eurjchem-2297	246	16	calculated	calculated	ADJ
eurjchem-2297	246	17	optical	optical	ADJ
eurjchem-2297	246	18	spectra	spectra	NOUN
eurjchem-2297	246	19	in	in	ADP
eurjchem-2297	246	20	figure	figure	NOUN
eurjchem-2297	246	21	7	7	NUM
eurjchem-2297	246	22	indicate	indicate	VERB
eurjchem-2297	246	23	that	that	SCONJ
eurjchem-2297	246	24	the	the	DET
eurjchem-2297	246	25	optimized	optimize	VERB
eurjchem-2297	246	26	dye	dye	NOUN
eurjchem-2297	246	27	structures	structure	NOUN
eurjchem-2297	246	28	give	give	VERB
eurjchem-2297	246	29	a	a	DET
eurjchem-2297	246	30	good	good	ADJ
eurjchem-2297	246	31	fit	fit	NOUN
eurjchem-2297	246	32	with	with	ADP
eurjchem-2297	246	33	the	the	DET
eurjchem-2297	246	34	experiment	experiment	NOUN
eurjchem-2297	246	35	in	in	ADP
eurjchem-2297	246	36	the	the	DET
eurjchem-2297	246	37	available	available	ADJ
eurjchem-2297	246	38	methyl	methyl	PROPN
eurjchem-2297	246	39	orange	orange	PROPN
eurjchem-2297	246	40	spectrum	spectrum	PROPN
eurjchem-2297	246	41	range	range	NOUN
eurjchem-2297	246	42	.	.	PUNCT
eurjchem-2297	247	1	therefore	therefore	ADV
eurjchem-2297	247	2	,	,	PUNCT
eurjchem-2297	247	3	only	only	ADV
eurjchem-2297	247	4	the	the	DET
eurjchem-2297	247	5	optimized	optimize	VERB
eurjchem-2297	247	6	mo	mo	PROPN
eurjchem-2297	247	7	dye	dye	NOUN
eurjchem-2297	247	8	structures	structure	NOUN
eurjchem-2297	247	9	were	be	AUX
eurjchem-2297	247	10	selected	select	VERB
eurjchem-2297	247	11	to	to	PART
eurjchem-2297	247	12	study	study	VERB
eurjchem-2297	247	13	the	the	DET
eurjchem-2297	247	14	adsorption	adsorption	NOUN
eurjchem-2297	247	15	mechanism	mechanism	NOUN
eurjchem-2297	247	16	in	in	ADP
eurjchem-2297	247	17	the	the	DET
eurjchem-2297	247	18	following	follow	VERB
eurjchem-2297	247	19	subsections	subsection	NOUN
eurjchem-2297	247	20	.	.	PUNCT
eurjchem-2297	248	1	3.2.3	3.2.3	X
eurjchem-2297	248	2	.	.	PUNCT
eurjchem-2297	248	3	band	band	NOUN
eurjchem-2297	248	4	structures	structure	NOUN
eurjchem-2297	248	5	of	of	ADP
eurjchem-2297	248	6	dye	dye	NOUN
eurjchem-2297	248	7	/	/	SYM
eurjchem-2297	248	8	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	248	9	adsorption	adsorption	NOUN
eurjchem-2297	248	10	systems	system	NOUN
eurjchem-2297	248	11	the	the	DET
eurjchem-2297	248	12	calculated	calculate	VERB
eurjchem-2297	248	13	band	band	NOUN
eurjchem-2297	248	14	structures	structure	NOUN
eurjchem-2297	248	15	of	of	ADP
eurjchem-2297	248	16	dye	dye	NOUN
eurjchem-2297	248	17	/	/	SYM
eurjchem-2297	248	18	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	248	19	systems	system	NOUN
eurjchem-2297	248	20	are	be	AUX
eurjchem-2297	248	21	illustrated	illustrate	VERB
eurjchem-2297	248	22	in	in	ADP
eurjchem-2297	248	23	figure	figure	NOUN
eurjchem-2297	248	24	8	8	NUM
eurjchem-2297	248	25	.	.	PUNCT
eurjchem-2297	249	1	after	after	ADP
eurjchem-2297	249	2	adsorption	adsorption	NOUN
eurjchem-2297	249	3	,	,	PUNCT
eurjchem-2297	249	4	the	the	DET
eurjchem-2297	249	5	dyes	dye	NOUN
eurjchem-2297	249	6	introduce	introduce	VERB
eurjchem-2297	249	7	sharp	sharp	ADV
eurjchem-2297	249	8	occupied	occupy	VERB
eurjchem-2297	249	9	molecular	molecular	ADJ
eurjchem-2297	249	10	energy	energy	NOUN
eurjchem-2297	249	11	levels	level	NOUN
eurjchem-2297	249	12	in	in	ADP
eurjchem-2297	249	13	the	the	DET
eurjchem-2297	249	14	band	band	NOUN
eurjchem-2297	249	15	gap	gap	NOUN
eurjchem-2297	249	16	region	region	NOUN
eurjchem-2297	249	17	of	of	ADP
eurjchem-2297	249	18	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	249	19	.	.	PUNCT
eurjchem-2297	250	1	the	the	DET
eurjchem-2297	250	2	predicted	predict	VERB
eurjchem-2297	250	3	band	band	NOUN
eurjchem-2297	250	4	gap	gap	NOUN
eurjchem-2297	250	5	value	value	NOUN
eurjchem-2297	250	6	is	be	AUX
eurjchem-2297	250	7	zero	zero	NUM
eurjchem-2297	250	8	for	for	ADP
eurjchem-2297	250	9	all	all	DET
eurjchem-2297	250	10	study	study	NOUN
eurjchem-2297	250	11	systems	system	NOUN
eurjchem-2297	250	12	.	.	PUNCT
eurjchem-2297	251	1	this	this	PRON
eurjchem-2297	251	2	indicates	indicate	VERB
eurjchem-2297	251	3	that	that	SCONJ
eurjchem-2297	251	4	adsorption	adsorption	NOUN
eurjchem-2297	251	5	of	of	ADP
eurjchem-2297	251	6	dye	dye	NOUN
eurjchem-2297	251	7	molecules	molecule	NOUN
eurjchem-2297	251	8	elevates	elevate	VERB
eurjchem-2297	251	9	the	the	DET
eurjchem-2297	251	10	electron	electron	NOUN
eurjchem-2297	251	11	concentration	concentration	NOUN
eurjchem-2297	251	12	near	near	ADP
eurjchem-2297	251	13	the	the	DET
eurjchem-2297	251	14	fermi	fermi	NOUN
eurjchem-2297	251	15	level	level	NOUN
eurjchem-2297	251	16	of	of	ADP
eurjchem-2297	251	17	the	the	DET
eurjchem-2297	251	18	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	251	19	unit	unit	NOUN
eurjchem-2297	251	20	cell	cell	NOUN
eurjchem-2297	251	21	,	,	PUNCT
eurjchem-2297	251	22	and	and	CCONJ
eurjchem-2297	251	23	adsorbed	adsorb	VERB
eurjchem-2297	251	24	systems	system	NOUN
eurjchem-2297	251	25	are	be	AUX
eurjchem-2297	251	26	metallic	metallic	ADJ
eurjchem-2297	251	27	[	[	X
eurjchem-2297	251	28	49	49	NUM
eurjchem-2297	251	29	]	]	PUNCT
eurjchem-2297	251	30	.	.	PUNCT
eurjchem-2297	252	1	however	however	ADV
eurjchem-2297	252	2	,	,	PUNCT
eurjchem-2297	252	3	the	the	DET
eurjchem-2297	252	4	analysis	analysis	NOUN
eurjchem-2297	252	5	made	make	VERB
eurjchem-2297	252	6	of	of	ADP
eurjchem-2297	252	7	the	the	DET
eurjchem-2297	252	8	mo	mo	PROPN
eurjchem-2297	252	9	/	/	SYM
eurjchem-2297	252	10	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	252	11	uv	uv	NOUN
eurjchem-2297	252	12	-	-	PUNCT
eurjchem-2297	252	13	vis	vis	X
eurjchem-2297	252	14	spectrum	spectrum	NOUN
eurjchem-2297	252	15	in	in	ADP
eurjchem-2297	252	16	figure	figure	NOUN
eurjchem-2297	252	17	3	3	NUM
eurjchem-2297	252	18	reveals	reveal	VERB
eurjchem-2297	252	19	the	the	DET
eurjchem-2297	252	20	presence	presence	NOUN
eurjchem-2297	252	21	of	of	ADP
eurjchem-2297	252	22	one	one	NUM
eurjchem-2297	252	23	band	band	NOUN
eurjchem-2297	252	24	gap	gap	NOUN
eurjchem-2297	252	25	with	with	ADP
eurjchem-2297	252	26	a	a	DET
eurjchem-2297	252	27	significant	significant	ADJ
eurjchem-2297	252	28	red	red	ADJ
eurjchem-2297	252	29	shift	shift	NOUN
eurjchem-2297	252	30	to	to	ADP
eurjchem-2297	252	31	2.57	2.57	NUM
eurjchem-2297	252	32	ev	ev	NOUN
eurjchem-2297	252	33	.	.	PUNCT
eurjchem-2297	253	1	these	these	DET
eurjchem-2297	253	2	results	result	NOUN
eurjchem-2297	253	3	prove	prove	VERB
eurjchem-2297	253	4	that	that	SCONJ
eurjchem-2297	253	5	the	the	DET
eurjchem-2297	253	6	mo	mo	PROPN
eurjchem-2297	253	7	dye	dye	NOUN
eurjchem-2297	253	8	molecules	molecule	NOUN
eurjchem-2297	253	9	influence	influence	VERB
eurjchem-2297	253	10	the	the	DET
eurjchem-2297	253	11	band	band	NOUN
eurjchem-2297	253	12	gap	gap	NOUN
eurjchem-2297	253	13	energy	energy	NOUN
eurjchem-2297	253	14	of	of	ADP
eurjchem-2297	253	15	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	253	16	.	.	PUNCT
eurjchem-2297	254	1	unfortunately	unfortunately	ADV
eurjchem-2297	254	2	,	,	PUNCT
eurjchem-2297	254	3	there	there	PRON
eurjchem-2297	254	4	are	be	VERB
eurjchem-2297	254	5	no	no	DET
eurjchem-2297	254	6	reports	report	NOUN
eurjchem-2297	254	7	available	available	ADJ
eurjchem-2297	254	8	in	in	ADP
eurjchem-2297	254	9	the	the	DET
eurjchem-2297	254	10	literature	literature	NOUN
eurjchem-2297	254	11	on	on	ADP
eurjchem-2297	254	12	the	the	DET
eurjchem-2297	254	13	mo	mo	PROPN
eurjchem-2297	254	14	/	/	SYM
eurjchem-2297	254	15	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	254	16	band	band	NOUN
eurjchem-2297	254	17	structure	structure	NOUN
eurjchem-2297	254	18	.	.	PUNCT
eurjchem-2297	255	1	therefore	therefore	ADV
eurjchem-2297	255	2	,	,	PUNCT
eurjchem-2297	255	3	a	a	DET
eurjchem-2297	255	4	direct	direct	ADJ
eurjchem-2297	255	5	comparison	comparison	NOUN
eurjchem-2297	255	6	is	be	AUX
eurjchem-2297	255	7	difficult	difficult	ADJ
eurjchem-2297	255	8	.	.	PUNCT
eurjchem-2297	256	1	3.2.4	3.2.4	X
eurjchem-2297	256	2	.	.	PUNCT
eurjchem-2297	257	1	the	the	DET
eurjchem-2297	257	2	pdos	pdo	NOUN
eurjchem-2297	257	3	analysis	analysis	NOUN
eurjchem-2297	257	4	of	of	ADP
eurjchem-2297	257	5	the	the	DET
eurjchem-2297	257	6	dye	dye	NOUN
eurjchem-2297	257	7	/	/	SYM
eurjchem-2297	257	8	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	257	9	adsorption	adsorption	NOUN
eurjchem-2297	257	10	systems	system	NOUN
eurjchem-2297	257	11	to	to	PART
eurjchem-2297	257	12	describe	describe	VERB
eurjchem-2297	257	13	how	how	SCONJ
eurjchem-2297	257	14	the	the	DET
eurjchem-2297	257	15	density	density	NOUN
eurjchem-2297	257	16	of	of	ADP
eurjchem-2297	257	17	states	state	NOUN
eurjchem-2297	257	18	changes	change	NOUN
eurjchem-2297	257	19	after	after	ADP
eurjchem-2297	257	20	adsorption	adsorption	NOUN
eurjchem-2297	257	21	,	,	PUNCT
eurjchem-2297	257	22	we	we	PRON
eurjchem-2297	257	23	carried	carry	VERB
eurjchem-2297	257	24	out	out	ADP
eurjchem-2297	257	25	the	the	DET
eurjchem-2297	257	26	projected	project	VERB
eurjchem-2297	257	27	density	density	NOUN
eurjchem-2297	257	28	of	of	ADP
eurjchem-2297	257	29	states	state	NOUN
eurjchem-2297	257	30	.	.	PUNCT
eurjchem-2297	258	1	before	before	ADP
eurjchem-2297	258	2	adsorption	adsorption	NOUN
eurjchem-2297	258	3	,	,	PUNCT
eurjchem-2297	258	4	the	the	DET
eurjchem-2297	258	5	pdos	pdo	NOUN
eurjchem-2297	258	6	of	of	ADP
eurjchem-2297	258	7	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	258	8	near	near	ADP
eurjchem-2297	258	9	the	the	DET
eurjchem-2297	258	10	fermi	fermi	NOUN
eurjchem-2297	258	11	level	level	NOUN
eurjchem-2297	258	12	are	be	AUX
eurjchem-2297	258	13	caused	cause	VERB
eurjchem-2297	258	14	by	by	ADP
eurjchem-2297	258	15	mixing	mix	VERB
eurjchem-2297	258	16	atomic	atomic	ADJ
eurjchem-2297	258	17	orbitals	orbital	NOUN
eurjchem-2297	258	18	of	of	ADP
eurjchem-2297	258	19	bi	bi	ADJ
eurjchem-2297	258	20	6p	6p	PROPN
eurjchem-2297	258	21	,	,	PUNCT
eurjchem-2297	258	22	o	o	NOUN
eurjchem-2297	258	23	2p	2p	NUM
eurjchem-2297	258	24	and	and	CCONJ
eurjchem-2297	258	25	n	n	PRON
eurjchem-2297	258	26	2p	2p	NOUN
eurjchem-2297	258	27	in	in	ADP
eurjchem-2297	258	28	the	the	DET
eurjchem-2297	258	29	conduction	conduction	NOUN
eurjchem-2297	258	30	band	band	NOUN
eurjchem-2297	258	31	and	and	CCONJ
eurjchem-2297	258	32	the	the	DET
eurjchem-2297	258	33	o	o	NOUN
eurjchem-2297	258	34	2p	2p	NUM
eurjchem-2297	258	35	orbitals	orbital	NOUN
eurjchem-2297	258	36	in	in	ADP
eurjchem-2297	258	37	the	the	DET
eurjchem-2297	258	38	valence	valence	NOUN
eurjchem-2297	258	39	band	band	NOUN
eurjchem-2297	258	40	.	.	PUNCT
eurjchem-2297	259	1	however	however	ADV
eurjchem-2297	259	2	,	,	PUNCT
eurjchem-2297	259	3	after	after	ADP
eurjchem-2297	259	4	adsorption	adsorption	NOUN
eurjchem-2297	259	5	,	,	PUNCT
eurjchem-2297	259	6	figure	figure	NOUN
eurjchem-2297	259	7	9	9	NUM
eurjchem-2297	259	8	shows	show	VERB
eurjchem-2297	259	9	that	that	SCONJ
eurjchem-2297	259	10	the	the	DET
eurjchem-2297	259	11	bands	band	NOUN
eurjchem-2297	259	12	on	on	ADP
eurjchem-2297	259	13	the	the	DET
eurjchem-2297	259	14	edge	edge	NOUN
eurjchem-2297	259	15	of	of	ADP
eurjchem-2297	259	16	the	the	DET
eurjchem-2297	259	17	fermi	fermi	NOUN
eurjchem-2297	259	18	level	level	NOUN
eurjchem-2297	259	19	are	be	AUX
eurjchem-2297	259	20	derived	derive	VERB
eurjchem-2297	259	21	from	from	ADP
eurjchem-2297	259	22	the	the	DET
eurjchem-2297	259	23	combination	combination	NOUN
eurjchem-2297	259	24	of	of	ADP
eurjchem-2297	259	25	these	these	DET
eurjchem-2297	259	26	orbitals	orbital	NOUN
eurjchem-2297	259	27	with	with	ADP
eurjchem-2297	259	28	the	the	DET
eurjchem-2297	259	29	c	c	NOUN
eurjchem-2297	259	30	2p	2p	NUM
eurjchem-2297	259	31	and	and	CCONJ
eurjchem-2297	259	32	h	h	NOUN
eurjchem-2297	259	33	1s	1s	NUM
eurjchem-2297	259	34	orbitals	orbital	NOUN
eurjchem-2297	259	35	of	of	ADP
eurjchem-2297	259	36	the	the	DET
eurjchem-2297	259	37	dye	dye	NOUN
eurjchem-2297	259	38	molecules	molecule	NOUN
eurjchem-2297	259	39	.	.	PUNCT
eurjchem-2297	260	1	due	due	ADP
eurjchem-2297	260	2	to	to	ADP
eurjchem-2297	260	3	the	the	DET
eurjchem-2297	260	4	high	high	ADJ
eurjchem-2297	260	5	mixing	mixing	NOUN
eurjchem-2297	260	6	of	of	ADP
eurjchem-2297	260	7	the	the	DET
eurjchem-2297	260	8	2p	2p	NUM
eurjchem-2297	260	9	orbitals	orbital	NOUN
eurjchem-2297	260	10	,	,	PUNCT
eurjchem-2297	260	11	the	the	DET
eurjchem-2297	260	12	o	o	PROPN
eurjchem-2297	260	13	2p	2p	NUM
eurjchem-2297	260	14	orbitals	orbital	NOUN
eurjchem-2297	260	15	move	move	VERB
eurjchem-2297	260	16	upward	upward	ADV
eurjchem-2297	260	17	while	while	SCONJ
eurjchem-2297	260	18	the	the	DET
eurjchem-2297	260	19	bi	bi	PROPN
eurjchem-2297	260	20	6p	6p	PROPN
eurjchem-2297	260	21	orbitals	orbital	NOUN
eurjchem-2297	260	22	move	move	VERB
eurjchem-2297	260	23	downward	downward	ADV
eurjchem-2297	260	24	[	[	X
eurjchem-2297	260	25	33	33	NUM
eurjchem-2297	260	26	]	]	PUNCT
eurjchem-2297	260	27	.	.	PUNCT
eurjchem-2297	261	1	the	the	DET
eurjchem-2297	261	2	band	band	NOUN
eurjchem-2297	261	3	gap	gap	NOUN
eurjchem-2297	261	4	region	region	NOUN
eurjchem-2297	261	5	has	have	AUX
eurjchem-2297	261	6	been	be	AUX
eurjchem-2297	261	7	built	build	VERB
eurjchem-2297	261	8	by	by	ADP
eurjchem-2297	261	9	the	the	DET
eurjchem-2297	261	10	overlapping	overlapping	NOUN
eurjchem-2297	261	11	of	of	ADP
eurjchem-2297	261	12	the	the	DET
eurjchem-2297	261	13	o2p	o2p	PROPN
eurjchem-2297	261	14	,	,	PUNCT
eurjchem-2297	261	15	bi	bi	NOUN
eurjchem-2297	261	16	6p	6p	NUM
eurjchem-2297	261	17	,	,	PUNCT
eurjchem-2297	261	18	c	c	NOUN
eurjchem-2297	261	19	2p	2p	NUM
eurjchem-2297	261	20	,	,	PUNCT
eurjchem-2297	261	21	and	and	CCONJ
eurjchem-2297	261	22	h	h	NOUN
eurjchem-2297	261	23	1s	1s	NUM
eurjchem-2297	261	24	orbitals	orbital	NOUN
eurjchem-2297	261	25	,	,	PUNCT
eurjchem-2297	261	26	so	so	SCONJ
eurjchem-2297	261	27	the	the	DET
eurjchem-2297	261	28	mo	mo	PROPN
eurjchem-2297	261	29	/	/	SYM
eurjchem-2297	261	30	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	261	31	adsorption	adsorption	NOUN
eurjchem-2297	261	32	systems	system	NOUN
eurjchem-2297	261	33	have	have	VERB
eurjchem-2297	261	34	metallic	metallic	ADJ
eurjchem-2297	261	35	characteristics	characteristic	NOUN
eurjchem-2297	261	36	.	.	PUNCT
eurjchem-2297	262	1	3.2.5	3.2.5	X
eurjchem-2297	262	2	.	.	PUNCT
eurjchem-2297	263	1	the	the	DET
eurjchem-2297	263	2	electrostatic	electrostatic	ADJ
eurjchem-2297	263	3	potential	potential	ADJ
eurjchem-2297	263	4	surface	surface	NOUN
eurjchem-2297	263	5	map	map	NOUN
eurjchem-2297	263	6	the	the	DET
eurjchem-2297	263	7	electrostatic	electrostatic	ADJ
eurjchem-2297	263	8	potential	potential	ADJ
eurjchem-2297	263	9	surface	surface	NOUN
eurjchem-2297	263	10	(	(	PUNCT
eurjchem-2297	263	11	eps	eps	NOUN
eurjchem-2297	263	12	)	)	PUNCT
eurjchem-2297	263	13	map	map	NOUN
eurjchem-2297	263	14	is	be	AUX
eurjchem-2297	263	15	a	a	DET
eurjchem-2297	263	16	measure	measure	NOUN
eurjchem-2297	263	17	of	of	ADP
eurjchem-2297	263	18	non	non	ADJ
eurjchem-2297	263	19	-	-	ADJ
eurjchem-2297	263	20	covalent	covalent	ADJ
eurjchem-2297	263	21	interactions	interaction	NOUN
eurjchem-2297	263	22	when	when	SCONJ
eurjchem-2297	263	23	a	a	DET
eurjchem-2297	263	24	positive	positive	ADJ
eurjchem-2297	263	25	test	test	NOUN
eurjchem-2297	263	26	charge	charge	NOUN
eurjchem-2297	263	27	interacts	interact	VERB
eurjchem-2297	263	28	with	with	ADP
eurjchem-2297	263	29	a	a	DET
eurjchem-2297	263	30	molecule	molecule	NOUN
eurjchem-2297	263	31	[	[	X
eurjchem-2297	263	32	50	50	NUM
eurjchem-2297	263	33	]	]	PUNCT
eurjchem-2297	263	34	.	.	PUNCT
eurjchem-2297	264	1	therefore	therefore	ADV
eurjchem-2297	264	2	,	,	PUNCT
eurjchem-2297	264	3	eps	eps	PROPN
eurjchem-2297	264	4	map	map	NOUN
eurjchem-2297	264	5	is	be	AUX
eurjchem-2297	264	6	a	a	DET
eurjchem-2297	264	7	useful	useful	ADJ
eurjchem-2297	264	8	tool	tool	NOUN
eurjchem-2297	264	9	,	,	PUNCT
eurjchem-2297	264	10	which	which	PRON
eurjchem-2297	264	11	illustrates	illustrate	VERB
eurjchem-2297	264	12	how	how	SCONJ
eurjchem-2297	264	13	does	do	AUX
eurjchem-2297	264	14	the	the	DET
eurjchem-2297	264	15	charge	charge	NOUN
eurjchem-2297	264	16	distribute	distribute	VERB
eurjchem-2297	264	17	over	over	ADP
eurjchem-2297	264	18	the	the	DET
eurjchem-2297	264	19	molecule	molecule	NOUN
eurjchem-2297	264	20	?	?	PUNCT
eurjchem-2297	265	1	figure	figure	NOUN
eurjchem-2297	265	2	10	10	NUM
eurjchem-2297	265	3	depicts	depict	NOUN
eurjchem-2297	265	4	the	the	DET
eurjchem-2297	265	5	eps	eps	PROPN
eurjchem-2297	265	6	maps	map	NOUN
eurjchem-2297	265	7	of	of	ADP
eurjchem-2297	265	8	the	the	DET
eurjchem-2297	265	9	mo	mo	PROPN
eurjchem-2297	265	10	dye	dye	NOUN
eurjchem-2297	265	11	molecules	molecule	NOUN
eurjchem-2297	265	12	and	and	CCONJ
eurjchem-2297	265	13	the	the	DET
eurjchem-2297	265	14	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	265	15	unit	unit	NOUN
eurjchem-2297	265	16	cell	cell	NOUN
eurjchem-2297	265	17	ranging	range	VERB
eurjchem-2297	265	18	from	from	ADP
eurjchem-2297	265	19	red	red	ADJ
eurjchem-2297	265	20	to	to	AUX
eurjchem-2297	265	21	blue	blue	VERB
eurjchem-2297	265	22	.	.	PUNCT
eurjchem-2297	266	1	the	the	DET
eurjchem-2297	266	2	red	red	ADJ
eurjchem-2297	266	3	color	color	NOUN
eurjchem-2297	266	4	has	have	VERB
eurjchem-2297	266	5	a	a	DET
eurjchem-2297	266	6	negative	negative	ADJ
eurjchem-2297	266	7	charge	charge	NOUN
eurjchem-2297	266	8	and	and	CCONJ
eurjchem-2297	266	9	works	work	VERB
eurjchem-2297	266	10	as	as	ADP
eurjchem-2297	266	11	a	a	DET
eurjchem-2297	266	12	preferred	preferred	ADJ
eurjchem-2297	266	13	site	site	NOUN
eurjchem-2297	266	14	for	for	ADP
eurjchem-2297	266	15	the	the	DET
eurjchem-2297	266	16	electrophilic	electrophilic	ADJ
eurjchem-2297	266	17	reaction	reaction	NOUN
eurjchem-2297	266	18	.	.	PUNCT
eurjchem-2297	267	1	the	the	DET
eurjchem-2297	267	2	blue	blue	ADJ
eurjchem-2297	267	3	color	color	NOUN
eurjchem-2297	267	4	has	have	VERB
eurjchem-2297	267	5	a	a	DET
eurjchem-2297	267	6	positive	positive	ADJ
eurjchem-2297	267	7	charge	charge	NOUN
eurjchem-2297	267	8	,	,	PUNCT
eurjchem-2297	267	9	which	which	PRON
eurjchem-2297	267	10	can	can	AUX
eurjchem-2297	267	11	be	be	AUX
eurjchem-2297	267	12	used	use	VERB
eurjchem-2297	267	13	for	for	ADP
eurjchem-2297	267	14	the	the	DET
eurjchem-2297	267	15	nucleophilic	nucleophilic	ADJ
eurjchem-2297	267	16	reaction	reaction	NOUN
eurjchem-2297	267	17	.	.	PUNCT
eurjchem-2297	268	1	the	the	DET
eurjchem-2297	268	2	yellow	yellow	ADJ
eurjchem-2297	268	3	and	and	CCONJ
eurjchem-2297	268	4	green	green	ADJ
eurjchem-2297	268	5	regions	region	NOUN
eurjchem-2297	268	6	represent	represent	VERB
eurjchem-2297	268	7	the	the	DET
eurjchem-2297	268	8	neutral	neutral	ADJ
eurjchem-2297	268	9	electrostatic	electrostatic	ADJ
eurjchem-2297	268	10	potential	potential	NOUN
eurjchem-2297	268	11	in	in	ADP
eurjchem-2297	268	12	which	which	PRON
eurjchem-2297	268	13	the	the	DET
eurjchem-2297	268	14	electronegativity	electronegativity	NOUN
eurjchem-2297	268	15	difference	difference	NOUN
eurjchem-2297	268	16	is	be	AUX
eurjchem-2297	268	17	not	not	PART
eurjchem-2297	268	18	so	so	ADV
eurjchem-2297	268	19	great	great	ADJ
eurjchem-2297	268	20	[	[	X
eurjchem-2297	268	21	42,48	42,48	NUM
eurjchem-2297	268	22	]	]	PUNCT
eurjchem-2297	268	23	.	.	PUNCT
eurjchem-2297	269	1	https://www.mdpi.com/2075-163x/12/3/387/htm#fig_body_display_minerals-12-00387-f003	https://www.mdpi.com/2075-163x/12/3/387/htm#fig_body_display_minerals-12-00387-f003	X
eurjchem-2297	270	1	346	346	NUM
eurjchem-2297	270	2	eshraq	eshraq	PROPN
eurjchem-2297	270	3	ahmed	ahmed	PROPN
eurjchem-2297	270	4	abdullah	abdullah	PROPN
eurjchem-2297	270	5	/	/	SYM
eurjchem-2297	270	6	european	european	PROPN
eurjchem-2297	270	7	journal	journal	PROPN
eurjchem-2297	270	8	of	of	ADP
eurjchem-2297	270	9	chemistry	chemistry	NOUN
eurjchem-2297	270	10	13	13	NUM
eurjchem-2297	270	11	(	(	PUNCT
eurjchem-2297	270	12	3	3	NUM
eurjchem-2297	270	13	)	)	PUNCT
eurjchem-2297	270	14	(	(	PUNCT
eurjchem-2297	270	15	2022	2022	NUM
eurjchem-2297	270	16	)	)	PUNCT
eurjchem-2297	270	17	337	337	NUM
eurjchem-2297	270	18	-	-	SYM
eurjchem-2297	270	19	350	350	NUM
eurjchem-2297	270	20	2022	2022	NUM
eurjchem-2297	270	21	–	–	PUNCT
eurjchem-2297	270	22	european	european	ADJ
eurjchem-2297	270	23	journal	journal	NOUN
eurjchem-2297	270	24	of	of	ADP
eurjchem-2297	270	25	chemistry	chemistry	NOUN
eurjchem-2297	270	26	–	–	PUNCT
eurjchem-2297	270	27	cc	cc	NOUN
eurjchem-2297	270	28	by	by	ADP
eurjchem-2297	270	29	nc	nc	PROPN
eurjchem-2297	270	30	–	–	PUNCT
eurjchem-2297	270	31	doi	doi	NOUN
eurjchem-2297	270	32	:	:	PUNCT
eurjchem-2297	270	33	10.5155	10.5155	NUM
eurjchem-2297	270	34	/	/	SYM
eurjchem-2297	270	35	eurjchem.13.3.337	eurjchem.13.3.337	NOUN
eurjchem-2297	270	36	-	-	SYM
eurjchem-2297	270	37	350.2297	350.2297	NUM
eurjchem-2297	270	38	(	(	PUNCT
eurjchem-2297	270	39	a	a	NOUN
eurjchem-2297	270	40	)	)	PUNCT
eurjchem-2297	270	41	(	(	PUNCT
eurjchem-2297	270	42	b	b	X
eurjchem-2297	270	43	)	)	PUNCT
eurjchem-2297	270	44	(	(	PUNCT
eurjchem-2297	270	45	c	c	X
eurjchem-2297	270	46	)	)	PUNCT
eurjchem-2297	270	47	figure	figure	NOUN
eurjchem-2297	270	48	8	8	NUM
eurjchem-2297	270	49	.	.	PUNCT
eurjchem-2297	271	1	band	band	NOUN
eurjchem-2297	271	2	structures	structure	NOUN
eurjchem-2297	271	3	of	of	ADP
eurjchem-2297	271	4	the	the	DET
eurjchem-2297	271	5	adsorbed	adsorb	VERB
eurjchem-2297	271	6	systems	system	NOUN
eurjchem-2297	271	7	(	(	PUNCT
eurjchem-2297	271	8	a	a	X
eurjchem-2297	271	9	)	)	PUNCT
eurjchem-2297	271	10	mo_h	mo_h	PROPN
eurjchem-2297	271	11	/	/	SYM
eurjchem-2297	271	12	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	271	13	,	,	PUNCT
eurjchem-2297	271	14	(	(	PUNCT
eurjchem-2297	271	15	b	b	X
eurjchem-2297	271	16	)	)	PUNCT
eurjchem-2297	271	17	mo_na	mo_na	ADJ
eurjchem-2297	271	18	/	/	SYM
eurjchem-2297	271	19	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	271	20	,	,	PUNCT
eurjchem-2297	271	21	and	and	CCONJ
eurjchem-2297	271	22	(	(	PUNCT
eurjchem-2297	271	23	c	c	X
eurjchem-2297	271	24	)	)	PUNCT
eurjchem-2297	271	25	mo_zwitterion/	mo_zwitterion/	PROPN
eurjchem-2297	271	26	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	271	27	.	.	PUNCT
eurjchem-2297	272	1	the	the	DET
eurjchem-2297	272	2	negative	negative	ADJ
eurjchem-2297	272	3	charge	charge	NOUN
eurjchem-2297	272	4	region	region	NOUN
eurjchem-2297	272	5	of	of	ADP
eurjchem-2297	272	6	the	the	DET
eurjchem-2297	272	7	mo_h	mo_h	PROPN
eurjchem-2297	272	8	dye	dye	NOUN
eurjchem-2297	272	9	distributes	distribute	VERB
eurjchem-2297	272	10	over	over	ADP
eurjchem-2297	272	11	the	the	DET
eurjchem-2297	272	12	−𝑁𝑁	−𝑁𝑁	PROPN
eurjchem-2297	272	13	=	=	SYM
eurjchem-2297	272	14	𝑁𝑁	𝑁𝑁	PROPN
eurjchem-2297	272	15	−	−	PROPN
eurjchem-2297	272	16	phenyl−	phenyl−	PROPN
eurjchem-2297	272	17	𝑆𝑆𝐵𝐵3−	𝑆𝑆𝐵𝐵3−	PUNCT
eurjchem-2297	272	18	fragment	fragment	NOUN
eurjchem-2297	272	19	,	,	PUNCT
eurjchem-2297	272	20	while	while	SCONJ
eurjchem-2297	272	21	a	a	DET
eurjchem-2297	272	22	region	region	NOUN
eurjchem-2297	272	23	of	of	ADP
eurjchem-2297	272	24	positive	positive	ADJ
eurjchem-2297	272	25	charge	charge	NOUN
eurjchem-2297	272	26	appears	appear	VERB
eurjchem-2297	272	27	over	over	ADP
eurjchem-2297	272	28	the	the	DET
eurjchem-2297	272	29	phenyl−	phenyl−	PROPN
eurjchem-2297	273	1	𝑁𝑁(𝐶𝐶𝐻𝐻3)2	𝑁𝑁(𝐶𝐶𝐻𝐻3)2	ADV
eurjchem-2297	273	2	fragment	fragment	NOUN
eurjchem-2297	273	3	and	and	CCONJ
eurjchem-2297	273	4	hydrogen	hydrogen	NOUN
eurjchem-2297	273	5	atoms	atom	NOUN
eurjchem-2297	273	6	.	.	PUNCT
eurjchem-2297	274	1	in	in	ADP
eurjchem-2297	274	2	the	the	DET
eurjchem-2297	274	3	case	case	NOUN
eurjchem-2297	274	4	of	of	ADP
eurjchem-2297	274	5	the	the	DET
eurjchem-2297	274	6	mo_na	mo_na	ADJ
eurjchem-2297	274	7	dye	dye	NOUN
eurjchem-2297	274	8	,	,	PUNCT
eurjchem-2297	274	9	the	the	DET
eurjchem-2297	274	10	negative	negative	ADJ
eurjchem-2297	274	11	charge	charge	NOUN
eurjchem-2297	274	12	is	be	AUX
eurjchem-2297	274	13	concentrated	concentrate	VERB
eurjchem-2297	274	14	on	on	ADP
eurjchem-2297	274	15	the	the	DET
eurjchem-2297	274	16	aromatic	aromatic	ADJ
eurjchem-2297	274	17	carbons	carbon	NOUN
eurjchem-2297	274	18	,	,	PUNCT
eurjchem-2297	274	19	nitrogen	nitrogen	NOUN
eurjchem-2297	274	20	,	,	PUNCT
eurjchem-2297	274	21	and	and	CCONJ
eurjchem-2297	274	22	oxygen	oxygen	NOUN
eurjchem-2297	274	23	atoms	atom	NOUN
eurjchem-2297	274	24	of	of	ADP
eurjchem-2297	274	25	the	the	DET
eurjchem-2297	274	26	sulfonate	sulfonate	ADJ
eurjchem-2297	274	27	group	group	NOUN
eurjchem-2297	274	28	whereas	whereas	SCONJ
eurjchem-2297	274	29	the	the	DET
eurjchem-2297	274	30	positive	positive	ADJ
eurjchem-2297	274	31	charge	charge	NOUN
eurjchem-2297	274	32	is	be	AUX
eurjchem-2297	274	33	due	due	ADJ
eurjchem-2297	274	34	to	to	ADP
eurjchem-2297	274	35	sulfur	sulfur	NOUN
eurjchem-2297	274	36	,	,	PUNCT
eurjchem-2297	274	37	sodium	sodium	NOUN
eurjchem-2297	274	38	,	,	PUNCT
eurjchem-2297	274	39	and	and	CCONJ
eurjchem-2297	274	40	hydrogen	hydrogen	NOUN
eurjchem-2297	274	41	atoms	atom	NOUN
eurjchem-2297	274	42	.	.	PUNCT
eurjchem-2297	275	1	there	there	PRON
eurjchem-2297	275	2	is	be	VERB
eurjchem-2297	275	3	a	a	DET
eurjchem-2297	275	4	small	small	ADJ
eurjchem-2297	275	5	negative	negative	ADJ
eurjchem-2297	275	6	charge	charge	NOUN
eurjchem-2297	275	7	on	on	ADP
eurjchem-2297	275	8	both	both	DET
eurjchem-2297	275	9	−𝑆𝑆𝐵𝐵3−	−𝑆𝑆𝐵𝐵3−	NOUN
eurjchem-2297	275	10	group	group	NOUN
eurjchem-2297	275	11	and	and	CCONJ
eurjchem-2297	275	12	the	the	DET
eurjchem-2297	275	13	lone	lone	ADJ
eurjchem-2297	275	14	electron	electron	NOUN
eurjchem-2297	275	15	pair	pair	NOUN
eurjchem-2297	275	16	on	on	ADP
eurjchem-2297	275	17	the	the	DET
eurjchem-2297	275	18	−𝑁𝑁	−𝑁𝑁	PROPN
eurjchem-2297	275	19	=	=	SYM
eurjchem-2297	275	20	𝑁𝑁+𝐻𝐻	𝑁𝑁+𝐻𝐻	NUM
eurjchem-2297	275	21	group	group	NOUN
eurjchem-2297	275	22	in	in	ADP
eurjchem-2297	275	23	the	the	DET
eurjchem-2297	275	24	mo_zwitterion	mo_zwitterion	NOUN
eurjchem-2297	275	25	dye	dye	NOUN
eurjchem-2297	275	26	.	.	PUNCT
eurjchem-2297	276	1	the	the	DET
eurjchem-2297	276	2	eps	eps	PROPN
eurjchem-2297	276	3	map	map	NOUN
eurjchem-2297	276	4	of	of	ADP
eurjchem-2297	276	5	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	276	6	before	before	SCONJ
eurjchem-2297	276	7	adsorption	adsorption	NOUN
eurjchem-2297	276	8	shows	show	VERB
eurjchem-2297	276	9	that	that	SCONJ
eurjchem-2297	276	10	the	the	DET
eurjchem-2297	276	11	regions	region	NOUN
eurjchem-2297	276	12	of	of	ADP
eurjchem-2297	276	13	negative	negative	ADJ
eurjchem-2297	276	14	and	and	CCONJ
eurjchem-2297	276	15	positive	positive	ADJ
eurjchem-2297	276	16	charges	charge	NOUN
eurjchem-2297	276	17	distribute	distribute	VERB
eurjchem-2297	276	18	over	over	ADP
eurjchem-2297	276	19	the	the	DET
eurjchem-2297	276	20	whole	whole	ADJ
eurjchem-2297	276	21	area	area	NOUN
eurjchem-2297	276	22	of	of	ADP
eurjchem-2297	276	23	the	the	DET
eurjchem-2297	276	24	unit	unit	NOUN
eurjchem-2297	276	25	cell	cell	NOUN
eurjchem-2297	276	26	.	.	PUNCT
eurjchem-2297	277	1	according	accord	VERB
eurjchem-2297	277	2	to	to	PART
eurjchem-2297	277	3	figure	figure	VERB
eurjchem-2297	277	4	11	11	NUM
eurjchem-2297	277	5	,	,	PUNCT
eurjchem-2297	277	6	the	the	DET
eurjchem-2297	277	7	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	277	8	eps	eps	PROPN
eurjchem-2297	277	9	map	map	PROPN
eurjchem-2297	277	10	differs	differ	VERB
eurjchem-2297	277	11	after	after	ADP
eurjchem-2297	277	12	adsorption	adsorption	NOUN
eurjchem-2297	277	13	.	.	PUNCT
eurjchem-2297	278	1	the	the	DET
eurjchem-2297	278	2	eps	eps	PROPN
eurjchem-2297	278	3	map	map	NOUN
eurjchem-2297	278	4	of	of	ADP
eurjchem-2297	278	5	the	the	DET
eurjchem-2297	278	6	mo_h	mo_h	PROPN
eurjchem-2297	278	7	/	/	SYM
eurjchem-2297	278	8	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	278	9	shows	show	VERB
eurjchem-2297	278	10	only	only	ADV
eurjchem-2297	278	11	positive	positive	ADJ
eurjchem-2297	278	12	charge	charge	NOUN
eurjchem-2297	278	13	regions	region	NOUN
eurjchem-2297	278	14	,	,	PUNCT
eurjchem-2297	278	15	which	which	PRON
eurjchem-2297	278	16	localize	localize	VERB
eurjchem-2297	278	17	on	on	ADP
eurjchem-2297	278	18	bismuth	bismuth	NOUN
eurjchem-2297	278	19	atoms	atom	NOUN
eurjchem-2297	278	20	of	of	ADP
eurjchem-2297	278	21	[	[	X
eurjchem-2297	278	22	𝐵𝐵𝐵𝐵𝐵𝐵]+∞	𝐵𝐵𝐵𝐵𝐵𝐵]+∞	NOUN
eurjchem-2297	278	23	2	2	NUM
eurjchem-2297	278	24	layers	layer	NOUN
eurjchem-2297	278	25	.	.	PUNCT
eurjchem-2297	279	1	this	this	DET
eurjchem-2297	279	2	behavior	behavior	NOUN
eurjchem-2297	279	3	indicates	indicate	VERB
eurjchem-2297	279	4	that	that	SCONJ
eurjchem-2297	279	5	the	the	DET
eurjchem-2297	279	6	positive	positive	ADJ
eurjchem-2297	279	7	charge	charge	NOUN
eurjchem-2297	279	8	phenyl−	phenyl−	PROPN
eurjchem-2297	279	9	𝑁𝑁(𝐶𝐶𝐻𝐻3)2	𝑁𝑁(𝐶𝐶𝐻𝐻3)2	ADV
eurjchem-2297	279	10	fragment	fragment	NOUN
eurjchem-2297	279	11	of	of	ADP
eurjchem-2297	279	12	the	the	DET
eurjchem-2297	279	13	mo_h	mo_h	PROPN
eurjchem-2297	279	14	dye	dye	NOUN
eurjchem-2297	279	15	can	can	AUX
eurjchem-2297	279	16	neutralize	neutralize	VERB
eurjchem-2297	279	17	the	the	DET
eurjchem-2297	279	18	negative	negative	ADJ
eurjchem-2297	279	19	regions	region	NOUN
eurjchem-2297	279	20	of	of	ADP
eurjchem-2297	279	21	the	the	DET
eurjchem-2297	279	22	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	279	23	unit	unit	NOUN
eurjchem-2297	279	24	cell	cell	NOUN
eurjchem-2297	279	25	.	.	PUNCT
eurjchem-2297	280	1	the	the	DET
eurjchem-2297	280	2	dye	dye	NOUN
eurjchem-2297	280	3	adsorption	adsorption	NOUN
eurjchem-2297	280	4	is	be	AUX
eurjchem-2297	280	5	completely	completely	ADV
eurjchem-2297	280	6	occurred	occur	VERB
eurjchem-2297	280	7	through	through	ADP
eurjchem-2297	280	8	the	the	DET
eurjchem-2297	280	9	electrostatic	electrostatic	ADJ
eurjchem-2297	280	10	character	character	NOUN
eurjchem-2297	280	11	.	.	PUNCT
eurjchem-2297	281	1	there	there	PRON
eurjchem-2297	281	2	is	be	VERB
eurjchem-2297	281	3	a	a	DET
eurjchem-2297	281	4	clear	clear	ADJ
eurjchem-2297	281	5	decrease	decrease	NOUN
eurjchem-2297	281	6	in	in	ADP
eurjchem-2297	281	7	a	a	DET
eurjchem-2297	281	8	net	net	ADJ
eurjchem-2297	281	9	positive	positive	ADJ
eurjchem-2297	281	10	charge	charge	NOUN
eurjchem-2297	281	11	of	of	ADP
eurjchem-2297	281	12	the	the	DET
eurjchem-2297	281	13	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	281	14	unit	unit	NOUN
eurjchem-2297	281	15	cell	cell	NOUN
eurjchem-2297	281	16	,	,	PUNCT
eurjchem-2297	281	17	although	although	SCONJ
eurjchem-2297	281	18	the	the	DET
eurjchem-2297	281	19	negative	negative	ADJ
eurjchem-2297	281	20	charge	charge	NOUN
eurjchem-2297	281	21	regions	region	NOUN
eurjchem-2297	281	22	of	of	ADP
eurjchem-2297	281	23	the	the	DET
eurjchem-2297	281	24	dye	dye	NOUN
eurjchem-2297	281	25	remain	remain	VERB
eurjchem-2297	281	26	outside	outside	ADP
eurjchem-2297	281	27	the	the	DET
eurjchem-2297	281	28	cell	cell	NOUN
eurjchem-2297	281	29	indicating	indicate	VERB
eurjchem-2297	281	30	the	the	DET
eurjchem-2297	281	31	presence	presence	NOUN
eurjchem-2297	281	32	of	of	ADP
eurjchem-2297	281	33	electron	electron	NOUN
eurjchem-2297	281	34	rich	rich	ADJ
eurjchem-2297	281	35	centers	center	NOUN
eurjchem-2297	281	36	.	.	PUNCT
eurjchem-2297	282	1	figure	figure	VERB
eurjchem-2297	282	2	11	11	NUM
eurjchem-2297	282	3	attributes	attribute	VERB
eurjchem-2297	282	4	this	this	DET
eurjchem-2297	282	5	lack	lack	NOUN
eurjchem-2297	282	6	to	to	ADP
eurjchem-2297	282	7	the	the	DET
eurjchem-2297	282	8	effect	effect	NOUN
eurjchem-2297	282	9	of	of	ADP
eurjchem-2297	282	10	aromatic	aromatic	ADJ
eurjchem-2297	282	11	rings	ring	NOUN
eurjchem-2297	282	12	π	π	PROPN
eurjchem-2297	282	13	-	-	PUNCT
eurjchem-2297	282	14	π	π	ADJ
eurjchem-2297	282	15	stacking	stacking	NOUN
eurjchem-2297	282	16	and	and	CCONJ
eurjchem-2297	282	17	nitrate	nitrate	NOUN
eurjchem-2297	282	18	azo	azo	NOUN
eurjchem-2297	282	19	π	π	PROPN
eurjchem-2297	282	20	-	-	NOUN
eurjchem-2297	282	21	stacking	stacking	NOUN
eurjchem-2297	282	22	.	.	PUNCT
eurjchem-2297	283	1	the	the	DET
eurjchem-2297	283	2	eps	eps	PROPN
eurjchem-2297	283	3	maps	map	NOUN
eurjchem-2297	283	4	of	of	ADP
eurjchem-2297	283	5	the	the	DET
eurjchem-2297	283	6	mo_na	mo_na	ADJ
eurjchem-2297	283	7	/	/	SYM
eurjchem-2297	283	8	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	283	9	and	and	CCONJ
eurjchem-2297	283	10	mo_zwitterion	mo_zwitterion	NOUN
eurjchem-2297	283	11	/	/	SYM
eurjchem-2297	283	12	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	283	13	show	show	VERB
eurjchem-2297	283	14	both	both	CCONJ
eurjchem-2297	283	15	positive	positive	ADJ
eurjchem-2297	283	16	and	and	CCONJ
eurjchem-2297	283	17	negative	negative	ADJ
eurjchem-2297	283	18	eps	eps	ADJ
eurjchem-2297	283	19	regions	region	NOUN
eurjchem-2297	283	20	.	.	PUNCT
eurjchem-2297	284	1	however	however	ADV
eurjchem-2297	284	2	,	,	PUNCT
eurjchem-2297	284	3	these	these	DET
eurjchem-2297	284	4	regions	region	NOUN
eurjchem-2297	284	5	are	be	AUX
eurjchem-2297	284	6	only	only	ADV
eurjchem-2297	284	7	distributed	distribute	VERB
eurjchem-2297	284	8	on	on	ADP
eurjchem-2297	284	9	the	the	DET
eurjchem-2297	284	10	opposite	opposite	ADJ
eurjchem-2297	284	11	corners	corner	NOUN
eurjchem-2297	284	12	and	and	CCONJ
eurjchem-2297	284	13	in	in	ADP
eurjchem-2297	284	14	the	the	DET
eurjchem-2297	284	15	middle	middle	NOUN
eurjchem-2297	284	16	of	of	ADP
eurjchem-2297	284	17	the	the	DET
eurjchem-2297	284	18	unit	unit	NOUN
eurjchem-2297	284	19	cell	cell	NOUN
eurjchem-2297	284	20	.	.	PUNCT
eurjchem-2297	285	1	eshraq	eshraq	PROPN
eurjchem-2297	285	2	ahmed	ahmed	PROPN
eurjchem-2297	285	3	abdullah	abdullah	PROPN
eurjchem-2297	285	4	/	/	SYM
eurjchem-2297	285	5	european	european	PROPN
eurjchem-2297	285	6	journal	journal	PROPN
eurjchem-2297	285	7	of	of	ADP
eurjchem-2297	285	8	chemistry	chemistry	NOUN
eurjchem-2297	285	9	13	13	NUM
eurjchem-2297	285	10	(	(	PUNCT
eurjchem-2297	285	11	3	3	NUM
eurjchem-2297	285	12	)	)	PUNCT
eurjchem-2297	285	13	(	(	PUNCT
eurjchem-2297	285	14	2022	2022	NUM
eurjchem-2297	285	15	)	)	PUNCT
eurjchem-2297	285	16	337	337	NUM
eurjchem-2297	285	17	-	-	SYM
eurjchem-2297	285	18	350	350	NUM
eurjchem-2297	285	19	347	347	NUM
eurjchem-2297	285	20	2022	2022	NUM
eurjchem-2297	285	21	–	–	PUNCT
eurjchem-2297	285	22	european	european	ADJ
eurjchem-2297	285	23	journal	journal	NOUN
eurjchem-2297	285	24	of	of	ADP
eurjchem-2297	285	25	chemistry	chemistry	NOUN
eurjchem-2297	285	26	–	–	PUNCT
eurjchem-2297	285	27	cc	cc	NOUN
eurjchem-2297	285	28	by	by	ADP
eurjchem-2297	285	29	nc	nc	PROPN
eurjchem-2297	285	30	–	–	PUNCT
eurjchem-2297	285	31	doi	doi	NOUN
eurjchem-2297	285	32	:	:	PUNCT
eurjchem-2297	285	33	10.5155	10.5155	NUM
eurjchem-2297	285	34	/	/	SYM
eurjchem-2297	285	35	eurjchem.13.3.337	eurjchem.13.3.337	NOUN
eurjchem-2297	285	36	-	-	SYM
eurjchem-2297	285	37	350.2297	350.2297	NUM
eurjchem-2297	285	38	(	(	PUNCT
eurjchem-2297	285	39	a	a	NOUN
eurjchem-2297	285	40	)	)	PUNCT
eurjchem-2297	285	41	(	(	PUNCT
eurjchem-2297	285	42	b	b	X
eurjchem-2297	285	43	)	)	PUNCT
eurjchem-2297	285	44	(	(	PUNCT
eurjchem-2297	285	45	c	c	X
eurjchem-2297	285	46	)	)	PUNCT
eurjchem-2297	285	47	figure	figure	NOUN
eurjchem-2297	285	48	9	9	NUM
eurjchem-2297	285	49	.	.	PUNCT
eurjchem-2297	286	1	pdos	pdo	NOUN
eurjchem-2297	286	2	plots	plot	NOUN
eurjchem-2297	286	3	of	of	ADP
eurjchem-2297	286	4	the	the	DET
eurjchem-2297	286	5	adsorbed	adsorb	VERB
eurjchem-2297	286	6	systems	system	NOUN
eurjchem-2297	286	7	(	(	PUNCT
eurjchem-2297	286	8	a	a	X
eurjchem-2297	286	9	)	)	PUNCT
eurjchem-2297	286	10	mo_h	mo_h	PROPN
eurjchem-2297	286	11	/	/	SYM
eurjchem-2297	286	12	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	286	13	,	,	PUNCT
eurjchem-2297	286	14	(	(	PUNCT
eurjchem-2297	286	15	b	b	X
eurjchem-2297	286	16	)	)	PUNCT
eurjchem-2297	286	17	mo_na	mo_na	ADJ
eurjchem-2297	286	18	/	/	SYM
eurjchem-2297	286	19	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	286	20	,	,	PUNCT
eurjchem-2297	286	21	and	and	CCONJ
eurjchem-2297	286	22	(	(	PUNCT
eurjchem-2297	286	23	c	c	X
eurjchem-2297	286	24	)	)	PUNCT
eurjchem-2297	286	25	mo_zwitterion/	mo_zwitterion/	PROPN
eurjchem-2297	286	26	bi5o7no3	bi5o7no3	VERB
eurjchem-2297	286	27	the	the	DET
eurjchem-2297	286	28	electrostatic	electrostatic	ADJ
eurjchem-2297	286	29	interaction	interaction	NOUN
eurjchem-2297	286	30	that	that	PRON
eurjchem-2297	286	31	occurs	occur	VERB
eurjchem-2297	286	32	between	between	ADP
eurjchem-2297	286	33	the	the	DET
eurjchem-2297	286	34	negatively	negatively	ADV
eurjchem-2297	286	35	charged	charge	VERB
eurjchem-2297	286	36	oxygen	oxygen	NOUN
eurjchem-2297	286	37	atoms	atom	NOUN
eurjchem-2297	286	38	of	of	ADP
eurjchem-2297	286	39	the	the	DET
eurjchem-2297	286	40	nitrate	nitrate	NOUN
eurjchem-2297	286	41	groups	group	NOUN
eurjchem-2297	286	42	and	and	CCONJ
eurjchem-2297	286	43	the	the	DET
eurjchem-2297	286	44	positive	positive	ADJ
eurjchem-2297	286	45	charge	charge	NOUN
eurjchem-2297	286	46	localized	localize	VERB
eurjchem-2297	286	47	on	on	ADP
eurjchem-2297	286	48	the	the	DET
eurjchem-2297	286	49	hydrogen	hydrogen	NOUN
eurjchem-2297	286	50	atoms	atom	NOUN
eurjchem-2297	286	51	works	work	VERB
eurjchem-2297	286	52	as	as	ADP
eurjchem-2297	286	53	the	the	DET
eurjchem-2297	286	54	first	first	ADJ
eurjchem-2297	286	55	driven	drive	VERB
eurjchem-2297	286	56	force	force	NOUN
eurjchem-2297	286	57	for	for	ADP
eurjchem-2297	286	58	the	the	DET
eurjchem-2297	286	59	adsorption	adsorption	NOUN
eurjchem-2297	286	60	.	.	PUNCT
eurjchem-2297	287	1	figure	figure	NOUN
eurjchem-2297	287	2	12	12	NUM
eurjchem-2297	287	3	shows	show	VERB
eurjchem-2297	287	4	that	that	SCONJ
eurjchem-2297	287	5	the	the	DET
eurjchem-2297	287	6	intermolecular	intermolecular	ADJ
eurjchem-2297	287	7	distances	distance	NOUN
eurjchem-2297	287	8	of	of	ADP
eurjchem-2297	287	9	two	two	NUM
eurjchem-2297	287	10	mo	mo	NOUN
eurjchem-2297	287	11	dyes	dye	NOUN
eurjchem-2297	287	12	are	be	AUX
eurjchem-2297	287	13	in	in	ADP
eurjchem-2297	287	14	the	the	DET
eurjchem-2297	287	15	range	range	NOUN
eurjchem-2297	287	16	~2.83.1	~2.83.1	SYM
eurjchem-2297	287	17	å	å	NOUN
eurjchem-2297	287	18	,	,	PUNCT
eurjchem-2297	287	19	which	which	PRON
eurjchem-2297	287	20	is	be	AUX
eurjchem-2297	287	21	still	still	ADV
eurjchem-2297	287	22	less	less	ADJ
eurjchem-2297	287	23	than	than	ADP
eurjchem-2297	287	24	~3.4	~3.4	NOUN
eurjchem-2297	287	25	-	-	SYM
eurjchem-2297	287	26	3.7	3.7	NUM
eurjchem-2297	287	27	å	å	PROPN
eurjchem-2297	287	28	,	,	PUNCT
eurjchem-2297	287	29	the	the	DET
eurjchem-2297	287	30	obtained	obtain	VERB
eurjchem-2297	287	31	distances	distance	NOUN
eurjchem-2297	287	32	for	for	ADP
eurjchem-2297	287	33	methyl	methyl	NOUN
eurjchem-2297	287	34	orange	orange	PROPN
eurjchem-2297	287	35	removal	removal	PROPN
eurjchem-2297	287	36	through	through	ADP
eurjchem-2297	287	37	the	the	DET
eurjchem-2297	287	38	π	π	PROPN
eurjchem-2297	287	39	-	-	PROPN
eurjchem-2297	287	40	π	π	ADJ
eurjchem-2297	287	41	stacking	stacking	NOUN
eurjchem-2297	287	42	mechanism	mechanism	NOUN
eurjchem-2297	287	43	over	over	ADP
eurjchem-2297	287	44	the	the	DET
eurjchem-2297	287	45	carbonated	carbonated	ADJ
eurjchem-2297	287	46	mg	mg	PROPN
eurjchem-2297	287	47	-	-	PUNCT
eurjchem-2297	287	48	al	al	PROPN
eurjchem-2297	287	49	layered	layer	VERB
eurjchem-2297	287	50	double	double	ADJ
eurjchem-2297	287	51	hydroxide	hydroxide	NOUN
eurjchem-2297	287	52	on	on	ADP
eurjchem-2297	287	53	a	a	DET
eurjchem-2297	287	54	monte	monte	PROPN
eurjchem-2297	287	55	carlo	carlo	PROPN
eurjchem-2297	287	56	simulation	simulation	NOUN
eurjchem-2297	287	57	[	[	X
eurjchem-2297	287	58	51	51	NUM
eurjchem-2297	287	59	]	]	PUNCT
eurjchem-2297	287	60	.	.	PUNCT
eurjchem-2297	288	1	this	this	DET
eurjchem-2297	288	2	finding	finding	NOUN
eurjchem-2297	288	3	implies	imply	VERB
eurjchem-2297	288	4	a	a	DET
eurjchem-2297	288	5	strong	strong	ADJ
eurjchem-2297	288	6	πstacking	πstacking	NOUN
eurjchem-2297	288	7	interaction	interaction	NOUN
eurjchem-2297	288	8	of	of	ADP
eurjchem-2297	288	9	the	the	DET
eurjchem-2297	288	10	adsorbed	adsorb	VERB
eurjchem-2297	288	11	systems	system	NOUN
eurjchem-2297	288	12	.	.	PUNCT
eurjchem-2297	289	1	the	the	DET
eurjchem-2297	289	2	combination	combination	NOUN
eurjchem-2297	289	3	of	of	ADP
eurjchem-2297	289	4	the	the	DET
eurjchem-2297	289	5	negative	negative	ADJ
eurjchem-2297	289	6	charge	charge	NOUN
eurjchem-2297	289	7	regions	region	NOUN
eurjchem-2297	289	8	of	of	ADP
eurjchem-2297	289	9	the	the	DET
eurjchem-2297	289	10	mo_na	mo_na	ADJ
eurjchem-2297	289	11	dye	dye	NOUN
eurjchem-2297	289	12	and	and	CCONJ
eurjchem-2297	289	13	the	the	DET
eurjchem-2297	289	14	𝜋𝜋stacking	𝜋𝜋stacking	NOUN
eurjchem-2297	289	15	arising	arise	VERB
eurjchem-2297	289	16	from	from	ADP
eurjchem-2297	289	17	the	the	DET
eurjchem-2297	289	18	molecular	molecular	ADJ
eurjchem-2297	289	19	packing	packing	NOUN
eurjchem-2297	289	20	works	work	NOUN
eurjchem-2297	289	21	as	as	ADP
eurjchem-2297	289	22	the	the	DET
eurjchem-2297	289	23	second	second	ADJ
eurjchem-2297	289	24	driven	drive	VERB
eurjchem-2297	289	25	force	force	NOUN
eurjchem-2297	289	26	for	for	ADP
eurjchem-2297	289	27	the	the	DET
eurjchem-2297	289	28	mo_na	mo_na	ADJ
eurjchem-2297	289	29	dye	dye	NOUN
eurjchem-2297	289	30	adsorption	adsorption	NOUN
eurjchem-2297	289	31	.	.	PUNCT
eurjchem-2297	290	1	this	this	DET
eurjchem-2297	290	2	synergistic	synergistic	ADJ
eurjchem-2297	290	3	interaction	interaction	NOUN
eurjchem-2297	290	4	can	can	AUX
eurjchem-2297	290	5	neutralize	neutralize	VERB
eurjchem-2297	290	6	the	the	DET
eurjchem-2297	290	7	positive	positive	ADJ
eurjchem-2297	290	8	charge	charge	NOUN
eurjchem-2297	290	9	of	of	ADP
eurjchem-2297	290	10	the	the	DET
eurjchem-2297	290	11	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	290	12	framework	framework	NOUN
eurjchem-2297	290	13	.	.	PUNCT
eurjchem-2297	291	1	figure	figure	NOUN
eurjchem-2297	291	2	12	12	NUM
eurjchem-2297	291	3	clearly	clearly	ADV
eurjchem-2297	291	4	shows	show	VERB
eurjchem-2297	291	5	the	the	DET
eurjchem-2297	291	6	presence	presence	NOUN
eurjchem-2297	291	7	of	of	ADP
eurjchem-2297	291	8	two	two	NUM
eurjchem-2297	291	9	stacking	stacking	NOUN
eurjchem-2297	291	10	types	type	NOUN
eurjchem-2297	291	11	on	on	ADP
eurjchem-2297	291	12	the	the	DET
eurjchem-2297	291	13	mo_na	mo_na	ADJ
eurjchem-2297	291	14	/	/	SYM
eurjchem-2297	291	15	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	291	16	system	system	NOUN
eurjchem-2297	291	17	;	;	PUNCT
eurjchem-2297	291	18	the	the	DET
eurjchem-2297	291	19	aromatic	aromatic	ADJ
eurjchem-2297	291	20	rings	ring	NOUN
eurjchem-2297	291	21	π	π	PROPN
eurjchem-2297	291	22	-	-	PUNCT
eurjchem-2297	291	23	π	π	ADJ
eurjchem-2297	291	24	stacking	stacking	NOUN
eurjchem-2297	291	25	and	and	CCONJ
eurjchem-2297	291	26	the	the	DET
eurjchem-2297	291	27	azo	azo	NOUN
eurjchem-2297	291	28	groups	group	NOUN
eurjchem-2297	291	29	π	π	PROPN
eurjchem-2297	291	30	-	-	PUNCT
eurjchem-2297	291	31	π	π	ADJ
eurjchem-2297	291	32	stacking	stacking	NOUN
eurjchem-2297	291	33	.	.	PUNCT
eurjchem-2297	292	1	although	although	SCONJ
eurjchem-2297	292	2	the	the	DET
eurjchem-2297	292	3	eps	eps	PROPN
eurjchem-2297	292	4	map	map	NOUN
eurjchem-2297	292	5	of	of	ADP
eurjchem-2297	292	6	the	the	DET
eurjchem-2297	292	7	mo_zwitterion	mo_zwitterion	NOUN
eurjchem-2297	292	8	dye	dye	NOUN
eurjchem-2297	292	9	has	have	VERB
eurjchem-2297	292	10	a	a	DET
eurjchem-2297	292	11	large	large	ADJ
eurjchem-2297	292	12	positive	positive	ADJ
eurjchem-2297	292	13	charge	charge	NOUN
eurjchem-2297	292	14	region	region	NOUN
eurjchem-2297	292	15	on	on	ADP
eurjchem-2297	292	16	its	its	PRON
eurjchem-2297	292	17	surface	surface	NOUN
eurjchem-2297	292	18	,	,	PUNCT
eurjchem-2297	292	19	there	there	PRON
eurjchem-2297	292	20	is	be	VERB
eurjchem-2297	292	21	a	a	DET
eurjchem-2297	292	22	little	little	ADJ
eurjchem-2297	292	23	increase	increase	NOUN
eurjchem-2297	292	24	in	in	ADP
eurjchem-2297	292	25	the	the	DET
eurjchem-2297	292	26	positive	positive	ADJ
eurjchem-2297	292	27	charge	charge	NOUN
eurjchem-2297	292	28	region	region	NOUN
eurjchem-2297	292	29	on	on	ADP
eurjchem-2297	292	30	the	the	DET
eurjchem-2297	292	31	mo_zwitterion	mo_zwitterion	NOUN
eurjchem-2297	292	32	/	/	SYM
eurjchem-2297	292	33	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	292	34	system	system	NOUN
eurjchem-2297	292	35	,	,	PUNCT
eurjchem-2297	292	36	which	which	PRON
eurjchem-2297	292	37	is	be	AUX
eurjchem-2297	292	38	implies	imply	VERB
eurjchem-2297	292	39	strong	strong	ADJ
eurjchem-2297	292	40	𝜋𝜋-stacking	𝜋𝜋-stacking	ADJ
eurjchem-2297	292	41	interactions	interaction	NOUN
eurjchem-2297	292	42	.	.	PUNCT
eurjchem-2297	293	1	actually	actually	ADV
eurjchem-2297	293	2	,	,	PUNCT
eurjchem-2297	293	3	three	three	NUM
eurjchem-2297	293	4	types	type	NOUN
eurjchem-2297	293	5	of	of	ADP
eurjchem-2297	293	6	interaction	interaction	NOUN
eurjchem-2297	293	7	are	be	AUX
eurjchem-2297	293	8	observed	observe	VERB
eurjchem-2297	293	9	in	in	ADP
eurjchem-2297	293	10	figure	figure	NOUN
eurjchem-2297	293	11	12	12	NUM
eurjchem-2297	293	12	.	.	PUNCT
eurjchem-2297	294	1	these	these	DET
eurjchem-2297	294	2	interactions	interaction	NOUN
eurjchem-2297	294	3	involve	involve	VERB
eurjchem-2297	294	4	aromatic	aromatic	ADJ
eurjchem-2297	294	5	π	π	PROPN
eurjchem-2297	294	6	-	-	PROPN
eurjchem-2297	294	7	π	π	ADJ
eurjchem-2297	294	8	stacking	stacking	NOUN
eurjchem-2297	294	9	;	;	PUNCT
eurjchem-2297	294	10	cation	cation	NOUN
eurjchem-2297	294	11	-	-	PUNCT
eurjchem-2297	294	12	π	π	NOUN
eurjchem-2297	294	13	stacking	stacking	NOUN
eurjchem-2297	294	14	,	,	PUNCT
eurjchem-2297	294	15	in	in	ADP
eurjchem-2297	294	16	which	which	PRON
eurjchem-2297	294	17	−𝑁𝑁	−𝑁𝑁	NOUN
eurjchem-2297	294	18	=	=	SYM
eurjchem-2297	294	19	𝑁𝑁+𝐻𝐻	𝑁𝑁+𝐻𝐻	NUM
eurjchem-2297	294	20	group	group	NOUN
eurjchem-2297	294	21	plays	play	VERB
eurjchem-2297	294	22	the	the	DET
eurjchem-2297	294	23	cation	cation	NOUN
eurjchem-2297	294	24	role	role	NOUN
eurjchem-2297	294	25	and	and	CCONJ
eurjchem-2297	294	26	anion	anion	NOUN
eurjchem-2297	294	27	-	-	PUNCT
eurjchem-2297	294	28	π	π	NOUN
eurjchem-2297	294	29	stacking	stacking	NOUN
eurjchem-2297	294	30	,	,	PUNCT
eurjchem-2297	294	31	which	which	PRON
eurjchem-2297	294	32	takes	take	VERB
eurjchem-2297	294	33	place	place	NOUN
eurjchem-2297	294	34	between	between	ADP
eurjchem-2297	294	35	sulfonate	sulfonate	ADJ
eurjchem-2297	294	36	groups	group	NOUN
eurjchem-2297	294	37	and	and	CCONJ
eurjchem-2297	294	38	aromatic	aromatic	ADJ
eurjchem-2297	294	39	rings	ring	NOUN
eurjchem-2297	294	40	.	.	PUNCT
eurjchem-2297	295	1	the	the	DET
eurjchem-2297	295	2	ability	ability	NOUN
eurjchem-2297	295	3	of	of	ADP
eurjchem-2297	295	4	the	the	DET
eurjchem-2297	295	5	dye	dye	NOUN
eurjchem-2297	295	6	to	to	PART
eurjchem-2297	295	7	bond	bond	VERB
eurjchem-2297	295	8	to	to	PART
eurjchem-2297	295	9	bi5o7no3	bi5o7no3	VERB
eurjchem-2297	295	10	via	via	ADP
eurjchem-2297	295	11	hydrogen	hydrogen	NOUN
eurjchem-2297	295	12	bonding	bonding	NOUN
eurjchem-2297	295	13	may	may	AUX
eurjchem-2297	295	14	improve	improve	VERB
eurjchem-2297	295	15	the	the	DET
eurjchem-2297	295	16	removal	removal	NOUN
eurjchem-2297	295	17	of	of	ADP
eurjchem-2297	295	18	the	the	DET
eurjchem-2297	295	19	dye	dye	NOUN
eurjchem-2297	295	20	.	.	PUNCT
eurjchem-2297	296	1	these	these	DET
eurjchem-2297	296	2	results	result	NOUN
eurjchem-2297	296	3	are	be	AUX
eurjchem-2297	296	4	in	in	ADP
eurjchem-2297	296	5	accordance	accordance	NOUN
eurjchem-2297	296	6	with	with	ADP
eurjchem-2297	296	7	the	the	DET
eurjchem-2297	296	8	findings	finding	NOUN
eurjchem-2297	296	9	of	of	ADP
eurjchem-2297	296	10	ko	ko	PROPN
eurjchem-2297	296	11	et	et	PROPN
eurjchem-2297	296	12	al	al	PROPN
eurjchem-2297	296	13	.	.	PUNCT
eurjchem-2297	297	1	[	[	X
eurjchem-2297	297	2	51	51	NUM
eurjchem-2297	297	3	]	]	PUNCT
eurjchem-2297	297	4	.	.	PUNCT
eurjchem-2297	298	1	3.2.6	3.2.6	NUM
eurjchem-2297	298	2	.	.	PUNCT
eurjchem-2297	298	3	adsorption	adsorption	NOUN
eurjchem-2297	298	4	energies	energy	NOUN
eurjchem-2297	298	5	the	the	DET
eurjchem-2297	298	6	adsorption	adsorption	NOUN
eurjchem-2297	298	7	energy	energy	NOUN
eurjchem-2297	298	8	mostly	mostly	ADV
eurjchem-2297	298	9	reflects	reflect	VERB
eurjchem-2297	298	10	the	the	DET
eurjchem-2297	298	11	stability	stability	NOUN
eurjchem-2297	298	12	of	of	ADP
eurjchem-2297	298	13	the	the	DET
eurjchem-2297	298	14	adsorbed	adsorb	VERB
eurjchem-2297	298	15	systems	system	NOUN
eurjchem-2297	298	16	compared	compare	VERB
eurjchem-2297	298	17	to	to	ADP
eurjchem-2297	298	18	pure	pure	ADJ
eurjchem-2297	298	19	molecules	molecule	NOUN
eurjchem-2297	298	20	[	[	X
eurjchem-2297	298	21	52	52	NUM
eurjchem-2297	298	22	]	]	PUNCT
eurjchem-2297	298	23	.	.	PUNCT
eurjchem-2297	299	1	the	the	DET
eurjchem-2297	299	2	adsorption	adsorption	NOUN
eurjchem-2297	299	3	energy	energy	NOUN
eurjchem-2297	299	4	per	per	ADP
eurjchem-2297	299	5	single	single	ADJ
eurjchem-2297	299	6	dye	dye	NOUN
eurjchem-2297	299	7	molecule	molecule	NOUN
eurjchem-2297	299	8	is	be	AUX
eurjchem-2297	299	9	defined	define	VERB
eurjchem-2297	299	10	as	as	ADP
eurjchem-2297	299	11	follows	follow	VERB
eurjchem-2297	299	12	,	,	PUNCT
eurjchem-2297	299	13	𝐸𝐸𝐻𝐻𝑑𝑑𝑠𝑠𝑎𝑎𝐻𝐻𝑎𝑎𝐻𝐻𝑖𝑖𝑎𝑎𝑢𝑢	𝐸𝐸𝐻𝐻𝑑𝑑𝑠𝑠𝑎𝑎𝐻𝐻𝑎𝑎𝐻𝐻𝑖𝑖𝑎𝑎𝑢𝑢	X
eurjchem-2297	299	14	=	=	SYM
eurjchem-2297	299	15	�	�	PROPN
eurjchem-2297	299	16	𝐸𝐸𝑑𝑑𝑑𝑑𝑒𝑒/𝑃𝑃𝑖𝑖5𝑂𝑂7𝑁𝑁𝑂𝑂3	𝐸𝐸𝑑𝑑𝑑𝑑𝑒𝑒/𝑃𝑃𝑖𝑖5𝑂𝑂7𝑁𝑁𝑂𝑂3	PART
eurjchem-2297	299	17	−	−	PROPN
eurjchem-2297	299	18	�	�	NOUN
eurjchem-2297	299	19	𝐸𝐸𝑃𝑃𝑖𝑖5𝑂𝑂7𝑁𝑁𝑂𝑂3	𝐸𝐸𝑃𝑃𝑖𝑖5𝑂𝑂7𝑁𝑁𝑂𝑂3	NOUN
eurjchem-2297	299	20	+	+	X
eurjchem-2297	299	21	𝑚𝑚𝐸𝐸𝑑𝑑𝑑𝑑𝑒𝑒	𝑚𝑚𝐸𝐸𝑑𝑑𝑑𝑑𝑒𝑒	PROPN
eurjchem-2297	299	22	�	�	PROPN
eurjchem-2297	299	23	�	�	PROPN
eurjchem-2297	299	24	𝑚𝑚⁄	𝑚𝑚⁄	NOUN
eurjchem-2297	299	25	(	(	PUNCT
eurjchem-2297	299	26	25	25	NUM
eurjchem-2297	299	27	)	)	PUNCT
eurjchem-2297	299	28	in	in	ADP
eurjchem-2297	299	29	which	which	PRON
eurjchem-2297	299	30	𝐸𝐸𝑑𝑑𝑑𝑑𝑒𝑒/𝑃𝑃𝑖𝑖5𝑂𝑂7𝑁𝑁𝑂𝑂3	𝐸𝐸𝑑𝑑𝑑𝑑𝑒𝑒/𝑃𝑃𝑖𝑖5𝑂𝑂7𝑁𝑁𝑂𝑂3	ADJ
eurjchem-2297	299	31	and	and	CCONJ
eurjchem-2297	299	32	𝐸𝐸𝑃𝑃𝑖𝑖5𝑂𝑂7𝑁𝑁𝑂𝑂3	𝐸𝐸𝑃𝑃𝑖𝑖5𝑂𝑂7𝑁𝑁𝑂𝑂3	PROPN
eurjchem-2297	299	33	are	be	AUX
eurjchem-2297	299	34	the	the	DET
eurjchem-2297	299	35	total	total	ADJ
eurjchem-2297	299	36	energy	energy	NOUN
eurjchem-2297	299	37	of	of	ADP
eurjchem-2297	299	38	the	the	DET
eurjchem-2297	299	39	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	299	40	unit	unit	NOUN
eurjchem-2297	299	41	cell	cell	NOUN
eurjchem-2297	299	42	with	with	ADP
eurjchem-2297	299	43	and	and	CCONJ
eurjchem-2297	299	44	without	without	ADP
eurjchem-2297	299	45	dye	dye	NOUN
eurjchem-2297	299	46	molecules	molecule	NOUN
eurjchem-2297	299	47	,	,	PUNCT
eurjchem-2297	299	48	𝐸𝐸𝑑𝑑𝑑𝑑𝑒𝑒	𝐸𝐸𝑑𝑑𝑑𝑑𝑒𝑒	PROPN
eurjchem-2297	299	49	is	be	AUX
eurjchem-2297	299	50	the	the	DET
eurjchem-2297	299	51	optimized	optimize	VERB
eurjchem-2297	299	52	energy	energy	NOUN
eurjchem-2297	299	53	of	of	ADP
eurjchem-2297	299	54	a	a	DET
eurjchem-2297	299	55	single	single	ADJ
eurjchem-2297	299	56	dye	dye	NOUN
eurjchem-2297	299	57	molecule	molecule	NOUN
eurjchem-2297	299	58	before	before	ADP
eurjchem-2297	299	59	adsorption	adsorption	NOUN
eurjchem-2297	299	60	and	and	CCONJ
eurjchem-2297	299	61	𝑚𝑚	𝑚𝑚	ADP
eurjchem-2297	299	62	is	be	AUX
eurjchem-2297	299	63	the	the	DET
eurjchem-2297	299	64	number	number	NOUN
eurjchem-2297	299	65	of	of	ADP
eurjchem-2297	299	66	adsorbed	adsorb	VERB
eurjchem-2297	299	67	dye	dye	NOUN
eurjchem-2297	299	68	molecules	molecule	NOUN
eurjchem-2297	299	69	.	.	PUNCT
eurjchem-2297	300	1	the	the	DET
eurjchem-2297	300	2	adsorption	adsorption	NOUN
eurjchem-2297	300	3	energies	energy	NOUN
eurjchem-2297	300	4	are	be	AUX
eurjchem-2297	300	5	8606.14	8606.14	NUM
eurjchem-2297	300	6	,	,	PUNCT
eurjchem-2297	300	7	7051.70	7051.70	NUM
eurjchem-2297	300	8	and	and	CCONJ
eurjchem-2297	300	9	12698.1	12698.1	NUM
eurjchem-2297	300	10	ev	ev	X
eurjchem-2297	300	11	for	for	ADP
eurjchem-2297	300	12	the	the	DET
eurjchem-2297	300	13	mo_h/	mo_h/	PROPN
eurjchem-2297	300	14	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	300	15	,	,	PUNCT
eurjchem-2297	300	16	mo_na	mo_na	ADJ
eurjchem-2297	300	17	/	/	SYM
eurjchem-2297	300	18	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	300	19	and	and	CCONJ
eurjchem-2297	300	20	mo_zwitterion	mo_zwitterion	NOUN
eurjchem-2297	300	21	/	/	SYM
eurjchem-2297	300	22	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	300	23	systems	system	NOUN
eurjchem-2297	300	24	,	,	PUNCT
eurjchem-2297	300	25	respectively	respectively	ADV
eurjchem-2297	300	26	.	.	PUNCT
eurjchem-2297	301	1	high	high	ADJ
eurjchem-2297	301	2	positive	positive	ADJ
eurjchem-2297	301	3	energy	energy	NOUN
eurjchem-2297	301	4	values	value	NOUN
eurjchem-2297	301	5	of	of	ADP
eurjchem-2297	301	6	dye	dye	NOUN
eurjchem-2297	301	7	adsorption	adsorption	NOUN
eurjchem-2297	301	8	confirm	confirm	VERB
eurjchem-2297	301	9	the	the	DET
eurjchem-2297	301	10	presence	presence	NOUN
eurjchem-2297	301	11	of	of	ADP
eurjchem-2297	301	12	a	a	DET
eurjchem-2297	301	13	strong	strong	ADJ
eurjchem-2297	301	14	endothermic	endothermic	NOUN
eurjchem-2297	301	15	chemisorption	chemisorption	NOUN
eurjchem-2297	301	16	process	process	NOUN
eurjchem-2297	301	17	,	,	PUNCT
eurjchem-2297	301	18	which	which	PRON
eurjchem-2297	301	19	is	be	AUX
eurjchem-2297	301	20	associated	associate	VERB
eurjchem-2297	301	21	with	with	ADP
eurjchem-2297	301	22	the	the	DET
eurjchem-2297	301	23	formation	formation	NOUN
eurjchem-2297	301	24	of	of	ADP
eurjchem-2297	301	25	bonds	bond	NOUN
eurjchem-2297	301	26	.	.	PUNCT
eurjchem-2297	302	1	this	this	DET
eurjchem-2297	302	2	finding	finding	NOUN
eurjchem-2297	302	3	is	be	AUX
eurjchem-2297	302	4	in	in	ADP
eurjchem-2297	302	5	line	line	NOUN
eurjchem-2297	302	6	with	with	ADP
eurjchem-2297	302	7	the	the	DET
eurjchem-2297	302	8	previous	previous	ADJ
eurjchem-2297	302	9	experimental	experimental	ADJ
eurjchem-2297	302	10	results	result	NOUN
eurjchem-2297	302	11	[	[	X
eurjchem-2297	302	12	1	1	NUM
eurjchem-2297	302	13	]	]	PUNCT
eurjchem-2297	302	14	.	.	PUNCT
eurjchem-2297	303	1	the	the	DET
eurjchem-2297	303	2	mo_zwitterion	mo_zwitterion	NOUN
eurjchem-2297	303	3	/	/	SYM
eurjchem-2297	303	4	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	303	5	system	system	NOUN
eurjchem-2297	303	6	is	be	AUX
eurjchem-2297	303	7	bound	bind	VERB
eurjchem-2297	303	8	more	more	ADV
eurjchem-2297	303	9	strongly	strongly	ADV
eurjchem-2297	303	10	than	than	ADP
eurjchem-2297	303	11	other	other	ADJ
eurjchem-2297	303	12	adsorbed	adsorb	VERB
eurjchem-2297	303	13	systems	system	NOUN
eurjchem-2297	303	14	.	.	PUNCT
eurjchem-2297	304	1	this	this	PRON
eurjchem-2297	304	2	may	may	AUX
eurjchem-2297	304	3	be	be	AUX
eurjchem-2297	304	4	attributed	attribute	VERB
eurjchem-2297	304	5	to	to	ADP
eurjchem-2297	304	6	a	a	DET
eurjchem-2297	304	7	greater	great	ADJ
eurjchem-2297	304	8	stability	stability	NOUN
eurjchem-2297	304	9	of	of	ADP
eurjchem-2297	304	10	the	the	DET
eurjchem-2297	304	11	dye	dye	NOUN
eurjchem-2297	304	12	arising	arise	VERB
eurjchem-2297	304	13	from	from	ADP
eurjchem-2297	304	14	its	its	PRON
eurjchem-2297	304	15	ability	ability	NOUN
eurjchem-2297	304	16	to	to	PART
eurjchem-2297	304	17	engage	engage	VERB
eurjchem-2297	304	18	in	in	ADP
eurjchem-2297	304	19	hydrogen	hydrogen	NOUN
eurjchem-2297	304	20	bond	bond	NOUN
eurjchem-2297	304	21	formation	formation	NOUN
eurjchem-2297	304	22	.	.	PUNCT
eurjchem-2297	305	1	4	4	X
eurjchem-2297	305	2	.	.	X
eurjchem-2297	305	3	conclusions	conclusion	NOUN
eurjchem-2297	305	4	density	density	PROPN
eurjchem-2297	305	5	functional	functional	ADJ
eurjchem-2297	305	6	theory	theory	NOUN
eurjchem-2297	305	7	and	and	CCONJ
eurjchem-2297	305	8	molecular	molecular	ADJ
eurjchem-2297	305	9	mechanics	mechanic	NOUN
eurjchem-2297	305	10	calculations	calculation	NOUN
eurjchem-2297	305	11	were	be	AUX
eurjchem-2297	305	12	conducted	conduct	VERB
eurjchem-2297	305	13	to	to	PART
eurjchem-2297	305	14	explore	explore	VERB
eurjchem-2297	305	15	the	the	DET
eurjchem-2297	305	16	electronic	electronic	ADJ
eurjchem-2297	305	17	properties	property	NOUN
eurjchem-2297	305	18	of	of	ADP
eurjchem-2297	305	19	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	305	20	unit	unit	NOUN
eurjchem-2297	305	21	cell	cell	NOUN
eurjchem-2297	305	22	.	.	PUNCT
eurjchem-2297	306	1	the	the	DET
eurjchem-2297	306	2	htch	htch	NOUN
eurjchem-2297	306	3	407	407	NUM
eurjchem-2297	306	4	exchange	exchange	NOUN
eurjchem-2297	306	5	correlation	correlation	NOUN
eurjchem-2297	306	6	functional	functional	ADJ
eurjchem-2297	306	7	at	at	ADP
eurjchem-2297	306	8	the	the	DET
eurjchem-2297	306	9	gga	gga	NOUN
eurjchem-2297	306	10	level	level	NOUN
eurjchem-2297	306	11	of	of	ADP
eurjchem-2297	306	12	theory	theory	NOUN
eurjchem-2297	306	13	is	be	AUX
eurjchem-2297	306	14	selected	select	VERB
eurjchem-2297	306	15	to	to	PART
eurjchem-2297	306	16	be	be	AUX
eurjchem-2297	306	17	an	an	DET
eurjchem-2297	306	18	efficient	efficient	ADJ
eurjchem-2297	306	19	and	and	CCONJ
eurjchem-2297	306	20	more	more	ADV
eurjchem-2297	306	21	accurate	accurate	ADJ
eurjchem-2297	306	22	approximation	approximation	NOUN
eurjchem-2297	306	23	for	for	ADP
eurjchem-2297	306	24	the	the	DET
eurjchem-2297	306	25	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	306	26	band	band	NOUN
eurjchem-2297	306	27	gap	gap	NOUN
eurjchem-2297	306	28	at	at	ADP
eurjchem-2297	306	29	the	the	DET
eurjchem-2297	306	30	experimental	experimental	ADJ
eurjchem-2297	306	31	lattice	lattice	PROPN
eurjchem-2297	306	32	parameters	parameter	NOUN
eurjchem-2297	306	33	compared	compare	VERB
eurjchem-2297	306	34	to	to	ADP
eurjchem-2297	306	35	pbe	pbe	PROPN
eurjchem-2297	306	36	and	and	CCONJ
eurjchem-2297	306	37	blyp	blyp	ADJ
eurjchem-2297	306	38	functionals	functional	NOUN
eurjchem-2297	306	39	due	due	ADP
eurjchem-2297	306	40	to	to	ADP
eurjchem-2297	306	41	its	its	PRON
eurjchem-2297	306	42	highly	highly	ADV
eurjchem-2297	306	43	parameterized	parameterized	ADJ
eurjchem-2297	306	44	.	.	PUNCT
eurjchem-2297	307	1	however	however	ADV
eurjchem-2297	307	2	,	,	PUNCT
eurjchem-2297	307	3	this	this	DET
eurjchem-2297	307	4	348	348	NUM
eurjchem-2297	307	5	eshraq	eshraq	NOUN
eurjchem-2297	307	6	ahmed	ahmed	PROPN
eurjchem-2297	307	7	abdullah	abdullah	PROPN
eurjchem-2297	307	8	/	/	SYM
eurjchem-2297	307	9	european	european	PROPN
eurjchem-2297	307	10	journal	journal	PROPN
eurjchem-2297	307	11	of	of	ADP
eurjchem-2297	307	12	chemistry	chemistry	NOUN
eurjchem-2297	307	13	13	13	NUM
eurjchem-2297	307	14	(	(	PUNCT
eurjchem-2297	307	15	3	3	NUM
eurjchem-2297	307	16	)	)	PUNCT
eurjchem-2297	307	17	(	(	PUNCT
eurjchem-2297	307	18	2022	2022	NUM
eurjchem-2297	307	19	)	)	PUNCT
eurjchem-2297	307	20	337	337	NUM
eurjchem-2297	307	21	-	-	SYM
eurjchem-2297	307	22	350	350	NUM
eurjchem-2297	307	23	2022	2022	NUM
eurjchem-2297	307	24	–	–	PUNCT
eurjchem-2297	307	25	european	european	ADJ
eurjchem-2297	307	26	journal	journal	NOUN
eurjchem-2297	307	27	of	of	ADP
eurjchem-2297	307	28	chemistry	chemistry	NOUN
eurjchem-2297	307	29	–	–	PUNCT
eurjchem-2297	307	30	cc	cc	NOUN
eurjchem-2297	307	31	by	by	ADP
eurjchem-2297	307	32	nc	nc	PROPN
eurjchem-2297	307	33	–	–	PUNCT
eurjchem-2297	307	34	doi	doi	NOUN
eurjchem-2297	307	35	:	:	PUNCT
eurjchem-2297	307	36	10.5155	10.5155	NUM
eurjchem-2297	307	37	/	/	SYM
eurjchem-2297	307	38	eurjchem.13.3.337	eurjchem.13.3.337	NOUN
eurjchem-2297	307	39	-	-	SYM
eurjchem-2297	307	40	350.2297	350.2297	NUM
eurjchem-2297	307	41	(	(	PUNCT
eurjchem-2297	307	42	a	a	NOUN
eurjchem-2297	307	43	)	)	PUNCT
eurjchem-2297	307	44	(	(	PUNCT
eurjchem-2297	307	45	b	b	X
eurjchem-2297	307	46	)	)	PUNCT
eurjchem-2297	307	47	(	(	PUNCT
eurjchem-2297	307	48	c	c	X
eurjchem-2297	307	49	)	)	PUNCT
eurjchem-2297	307	50	(	(	PUNCT
eurjchem-2297	307	51	d	d	X
eurjchem-2297	307	52	)	)	PUNCT
eurjchem-2297	307	53	figure	figure	NOUN
eurjchem-2297	307	54	10	10	NUM
eurjchem-2297	307	55	.	.	PUNCT
eurjchem-2297	308	1	electrostatic	electrostatic	ADJ
eurjchem-2297	308	2	potential	potential	ADJ
eurjchem-2297	308	3	surface	surface	NOUN
eurjchem-2297	308	4	maps	map	NOUN
eurjchem-2297	308	5	of	of	ADP
eurjchem-2297	308	6	(	(	PUNCT
eurjchem-2297	308	7	a	a	X
eurjchem-2297	308	8	)	)	PUNCT
eurjchem-2297	308	9	mo_h	mo_h	PROPN
eurjchem-2297	308	10	,	,	PUNCT
eurjchem-2297	308	11	(	(	PUNCT
eurjchem-2297	308	12	b	b	NOUN
eurjchem-2297	308	13	)	)	PUNCT
eurjchem-2297	308	14	mo_na	mo_na	VERB
eurjchem-2297	308	15	,	,	PUNCT
eurjchem-2297	308	16	(	(	PUNCT
eurjchem-2297	308	17	c	c	NOUN
eurjchem-2297	308	18	)	)	PUNCT
eurjchem-2297	308	19	mo_zwitterion	mo_zwitterion	NOUN
eurjchem-2297	308	20	dye	dye	NOUN
eurjchem-2297	308	21	molecules	molecule	NOUN
eurjchem-2297	308	22	and	and	CCONJ
eurjchem-2297	308	23	(	(	PUNCT
eurjchem-2297	308	24	d	d	X
eurjchem-2297	308	25	)	)	PUNCT
eurjchem-2297	308	26	the	the	DET
eurjchem-2297	308	27	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	308	28	unit	unit	PROPN
eurjchem-2297	308	29	cell	cell	NOUN
eurjchem-2297	308	30	(	(	PUNCT
eurjchem-2297	308	31	isovalue	isovalue	NOUN
eurjchem-2297	308	32	=	=	SYM
eurjchem-2297	308	33	0.016	0.016	NUM
eurjchem-2297	308	34	)	)	PUNCT
eurjchem-2297	308	35	.	.	PUNCT
eurjchem-2297	309	1	(	(	PUNCT
eurjchem-2297	309	2	a	a	X
eurjchem-2297	309	3	)	)	PUNCT
eurjchem-2297	309	4	(	(	PUNCT
eurjchem-2297	309	5	b	b	X
eurjchem-2297	309	6	)	)	PUNCT
eurjchem-2297	309	7	(	(	PUNCT
eurjchem-2297	309	8	c	c	X
eurjchem-2297	309	9	)	)	PUNCT
eurjchem-2297	309	10	figure	figure	NOUN
eurjchem-2297	309	11	11	11	NUM
eurjchem-2297	309	12	.	.	PUNCT
eurjchem-2297	310	1	electrostatic	electrostatic	ADJ
eurjchem-2297	310	2	potential	potential	ADJ
eurjchem-2297	310	3	surface	surface	NOUN
eurjchem-2297	310	4	maps	map	NOUN
eurjchem-2297	310	5	of	of	ADP
eurjchem-2297	310	6	(	(	PUNCT
eurjchem-2297	310	7	a	a	PRON
eurjchem-2297	310	8	)	)	PUNCT
eurjchem-2297	310	9	mo_h	mo_h	PROPN
eurjchem-2297	310	10	/	/	SYM
eurjchem-2297	310	11	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	310	12	,	,	PUNCT
eurjchem-2297	310	13	(	(	PUNCT
eurjchem-2297	310	14	b	b	X
eurjchem-2297	310	15	)	)	PUNCT
eurjchem-2297	310	16	mo_na	mo_na	ADJ
eurjchem-2297	310	17	/	/	SYM
eurjchem-2297	310	18	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	310	19	,	,	PUNCT
eurjchem-2297	310	20	and	and	CCONJ
eurjchem-2297	310	21	(	(	PUNCT
eurjchem-2297	310	22	c	c	X
eurjchem-2297	310	23	)	)	PUNCT
eurjchem-2297	310	24	mo_zwitterion/	mo_zwitterion/	PROPN
eurjchem-2297	310	25	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	310	26	(	(	PUNCT
eurjchem-2297	310	27	isovalue	isovalue	NOUN
eurjchem-2297	310	28	=	=	SYM
eurjchem-2297	310	29	0.016	0.016	NUM
eurjchem-2297	310	30	)	)	PUNCT
eurjchem-2297	310	31	.	.	PUNCT
eurjchem-2297	311	1	functional	functional	PROPN
eurjchem-2297	311	2	shows	show	VERB
eurjchem-2297	311	3	a	a	DET
eurjchem-2297	311	4	46	46	NUM
eurjchem-2297	311	5	%	%	NOUN
eurjchem-2297	311	6	band	band	NOUN
eurjchem-2297	311	7	gap	gap	NOUN
eurjchem-2297	311	8	underestimation	underestimation	NOUN
eurjchem-2297	311	9	in	in	ADP
eurjchem-2297	311	10	the	the	DET
eurjchem-2297	311	11	case	case	NOUN
eurjchem-2297	311	12	of	of	ADP
eurjchem-2297	311	13	the	the	DET
eurjchem-2297	311	14	optimized	optimize	VERB
eurjchem-2297	311	15	structure	structure	NOUN
eurjchem-2297	311	16	of	of	ADP
eurjchem-2297	311	17	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	311	18	that	that	PRON
eurjchem-2297	311	19	is	be	AUX
eurjchem-2297	311	20	produced	produce	VERB
eurjchem-2297	311	21	by	by	ADP
eurjchem-2297	311	22	the	the	DET
eurjchem-2297	311	23	molecular	molecular	ADJ
eurjchem-2297	311	24	mechanics	mechanic	NOUN
eurjchem-2297	311	25	simulation	simulation	NOUN
eurjchem-2297	311	26	.	.	PUNCT
eurjchem-2297	312	1	actually	actually	ADV
eurjchem-2297	312	2	,	,	PUNCT
eurjchem-2297	312	3	bi5o7no3	bi5o7no3	VERB
eurjchem-2297	312	4	at	at	ADP
eurjchem-2297	312	5	the	the	DET
eurjchem-2297	312	6	experimental	experimental	ADJ
eurjchem-2297	312	7	lattice	lattice	PROPN
eurjchem-2297	312	8	parameters	parameter	NOUN
eurjchem-2297	312	9	has	have	VERB
eurjchem-2297	312	10	two	two	NUM
eurjchem-2297	312	11	energy	energy	NOUN
eurjchem-2297	312	12	gaps	gap	NOUN
eurjchem-2297	312	13	.	.	PUNCT
eurjchem-2297	313	1	pdos	pdo	NOUN
eurjchem-2297	313	2	results	result	NOUN
eurjchem-2297	313	3	ascribe	ascribe	VERB
eurjchem-2297	313	4	the	the	DET
eurjchem-2297	313	5	first	first	ADJ
eurjchem-2297	313	6	band	band	NOUN
eurjchem-2297	313	7	gap	gap	NOUN
eurjchem-2297	313	8	of	of	ADP
eurjchem-2297	313	9	2.84	2.84	NUM
eurjchem-2297	313	10	ev	ev	NOUN
eurjchem-2297	313	11	,	,	PUNCT
eurjchem-2297	313	12	which	which	PRON
eurjchem-2297	313	13	reproduces	reproduce	VERB
eurjchem-2297	313	14	the	the	DET
eurjchem-2297	313	15	experimental	experimental	ADJ
eurjchem-2297	313	16	gap	gap	NOUN
eurjchem-2297	313	17	to	to	ADP
eurjchem-2297	313	18	the	the	DET
eurjchem-2297	313	19	allowed	allow	VERB
eurjchem-2297	313	20	transitions	transition	NOUN
eurjchem-2297	313	21	occurring	occur	VERB
eurjchem-2297	313	22	between	between	ADP
eurjchem-2297	313	23	the	the	DET
eurjchem-2297	313	24	valence	valence	NOUN
eurjchem-2297	313	25	band	band	NOUN
eurjchem-2297	313	26	maximum	maximum	ADJ
eurjchem-2297	313	27	and	and	CCONJ
eurjchem-2297	313	28	the	the	DET
eurjchem-2297	313	29	n	n	ADJ
eurjchem-2297	313	30	2p	2p	NUM
eurjchem-2297	313	31	and	and	CCONJ
eurjchem-2297	313	32	o	o	NOUN
eurjchem-2297	313	33	2p	2p	NUM
eurjchem-2297	313	34	orbitals	orbital	NOUN
eurjchem-2297	313	35	.	.	PUNCT
eurjchem-2297	314	1	whereas	whereas	SCONJ
eurjchem-2297	314	2	the	the	DET
eurjchem-2297	314	3	second	second	ADJ
eurjchem-2297	314	4	gap	gap	NOUN
eurjchem-2297	314	5	of	of	ADP
eurjchem-2297	314	6	3.22	3.22	NUM
eurjchem-2297	314	7	ev	ev	NOUN
eurjchem-2297	314	8	,	,	PUNCT
eurjchem-2297	314	9	which	which	PRON
eurjchem-2297	314	10	is	be	AUX
eurjchem-2297	314	11	less	less	ADJ
eurjchem-2297	314	12	by	by	ADP
eurjchem-2297	314	13	0.44	0.44	NUM
eurjchem-2297	314	14	ev	ev	NOUN
eurjchem-2297	314	15	from	from	ADP
eurjchem-2297	314	16	the	the	DET
eurjchem-2297	314	17	uv	uv	NOUN
eurjchem-2297	314	18	-	-	PUNCT
eurjchem-2297	314	19	vis	vis	X
eurjchem-2297	314	20	value	value	NOUN
eurjchem-2297	314	21	,	,	PUNCT
eurjchem-2297	314	22	assigns	assign	NOUN
eurjchem-2297	314	23	to	to	ADP
eurjchem-2297	314	24	the	the	DET
eurjchem-2297	314	25	optical	optical	ADJ
eurjchem-2297	314	26	transitions	transition	NOUN
eurjchem-2297	314	27	that	that	PRON
eurjchem-2297	314	28	occur	occur	VERB
eurjchem-2297	314	29	to	to	ADP
eurjchem-2297	314	30	the	the	DET
eurjchem-2297	314	31	bi	bi	ADJ
eurjchem-2297	314	32	6p	6p	PROPN
eurjchem-2297	314	33	orbitals	orbital	NOUN
eurjchem-2297	314	34	.	.	PUNCT
eurjchem-2297	315	1	the	the	DET
eurjchem-2297	315	2	removal	removal	NOUN
eurjchem-2297	315	3	mechanism	mechanism	NOUN
eurjchem-2297	315	4	of	of	ADP
eurjchem-2297	315	5	methyl	methyl	PROPN
eurjchem-2297	315	6	orange	orange	PROPN
eurjchem-2297	315	7	dye	dye	PROPN
eurjchem-2297	315	8	onto	onto	ADP
eurjchem-2297	315	9	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	315	10	unit	unit	NOUN
eurjchem-2297	315	11	cell	cell	NOUN
eurjchem-2297	315	12	was	be	AUX
eurjchem-2297	315	13	explored	explore	VERB
eurjchem-2297	315	14	using	use	VERB
eurjchem-2297	315	15	various	various	ADJ
eurjchem-2297	315	16	mo	mo	ADJ
eurjchem-2297	315	17	dye	dye	NOUN
eurjchem-2297	315	18	structures	structure	NOUN
eurjchem-2297	315	19	and	and	CCONJ
eurjchem-2297	315	20	the	the	DET
eurjchem-2297	315	21	dmol3	dmol3	NOUN
eurjchem-2297	315	22	module	module	NOUN
eurjchem-2297	315	23	of	of	ADP
eurjchem-2297	315	24	the	the	DET
eurjchem-2297	315	25	material	material	NOUN
eurjchem-2297	315	26	studio	studio	NOUN
eurjchem-2297	315	27	software	software	NOUN
eurjchem-2297	315	28	at	at	ADP
eurjchem-2297	315	29	the	the	DET
eurjchem-2297	315	30	gga	gga	PROPN
eurjchem-2297	315	31	/	/	SYM
eurjchem-2297	315	32	hcth	hcth	NOUN
eurjchem-2297	315	33	level	level	NOUN
eurjchem-2297	315	34	of	of	ADP
eurjchem-2297	315	35	theory	theory	NOUN
eurjchem-2297	315	36	.	.	PUNCT
eurjchem-2297	316	1	electronegativity	electronegativity	NOUN
eurjchem-2297	316	2	and	and	CCONJ
eurjchem-2297	316	3	energy	energy	NOUN
eurjchem-2297	316	4	gap	gap	NOUN
eurjchem-2297	316	5	values	value	NOUN
eurjchem-2297	316	6	indicate	indicate	VERB
eurjchem-2297	316	7	that	that	SCONJ
eurjchem-2297	316	8	all	all	DET
eurjchem-2297	316	9	dye	dye	NOUN
eurjchem-2297	316	10	molecules	molecule	NOUN
eurjchem-2297	316	11	are	be	AUX
eurjchem-2297	316	12	more	more	ADV
eurjchem-2297	316	13	reactive	reactive	ADJ
eurjchem-2297	316	14	and	and	CCONJ
eurjchem-2297	316	15	show	show	VERB
eurjchem-2297	316	16	a	a	DET
eurjchem-2297	316	17	great	great	ADJ
eurjchem-2297	316	18	tendency	tendency	NOUN
eurjchem-2297	316	19	to	to	PART
eurjchem-2297	316	20	accept	accept	VERB
eurjchem-2297	316	21	electrons	electron	NOUN
eurjchem-2297	316	22	from	from	ADP
eurjchem-2297	316	23	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	316	24	.	.	PUNCT
eurjchem-2297	317	1	eshraq	eshraq	PROPN
eurjchem-2297	317	2	ahmed	ahmed	PROPN
eurjchem-2297	317	3	abdullah	abdullah	PROPN
eurjchem-2297	317	4	/	/	SYM
eurjchem-2297	317	5	european	european	PROPN
eurjchem-2297	317	6	journal	journal	PROPN
eurjchem-2297	317	7	of	of	ADP
eurjchem-2297	317	8	chemistry	chemistry	NOUN
eurjchem-2297	317	9	13	13	NUM
eurjchem-2297	317	10	(	(	PUNCT
eurjchem-2297	317	11	3	3	NUM
eurjchem-2297	317	12	)	)	PUNCT
eurjchem-2297	317	13	(	(	PUNCT
eurjchem-2297	317	14	2022	2022	NUM
eurjchem-2297	317	15	)	)	PUNCT
eurjchem-2297	317	16	337	337	NUM
eurjchem-2297	317	17	-	-	SYM
eurjchem-2297	317	18	350	350	NUM
eurjchem-2297	317	19	349	349	NUM
eurjchem-2297	317	20	2022	2022	NUM
eurjchem-2297	317	21	–	–	PUNCT
eurjchem-2297	317	22	european	european	ADJ
eurjchem-2297	317	23	journal	journal	NOUN
eurjchem-2297	317	24	of	of	ADP
eurjchem-2297	317	25	chemistry	chemistry	NOUN
eurjchem-2297	317	26	–	–	PUNCT
eurjchem-2297	317	27	cc	cc	NOUN
eurjchem-2297	317	28	by	by	ADP
eurjchem-2297	317	29	nc	nc	PROPN
eurjchem-2297	317	30	–	–	PUNCT
eurjchem-2297	317	31	doi	doi	NOUN
eurjchem-2297	317	32	:	:	PUNCT
eurjchem-2297	317	33	10.5155	10.5155	NUM
eurjchem-2297	317	34	/	/	SYM
eurjchem-2297	317	35	eurjchem.13.3.337	eurjchem.13.3.337	NOUN
eurjchem-2297	317	36	-	-	SYM
eurjchem-2297	317	37	350.2297	350.2297	NUM
eurjchem-2297	317	38	(	(	PUNCT
eurjchem-2297	317	39	a	a	NOUN
eurjchem-2297	317	40	)	)	PUNCT
eurjchem-2297	317	41	(	(	PUNCT
eurjchem-2297	317	42	b	b	X
eurjchem-2297	317	43	)	)	PUNCT
eurjchem-2297	317	44	(	(	PUNCT
eurjchem-2297	317	45	c	c	X
eurjchem-2297	317	46	)	)	PUNCT
eurjchem-2297	317	47	figure	figure	NOUN
eurjchem-2297	317	48	12	12	NUM
eurjchem-2297	317	49	.	.	PUNCT
eurjchem-2297	318	1	the	the	DET
eurjchem-2297	318	2	intermolecular	intermolecular	ADJ
eurjchem-2297	318	3	distance	distance	NOUN
eurjchem-2297	318	4	of	of	ADP
eurjchem-2297	318	5	the	the	DET
eurjchem-2297	318	6	π	π	ADJ
eurjchem-2297	318	7	-	-	ADJ
eurjchem-2297	318	8	stacking	stack	VERB
eurjchem-2297	318	9	interactions	interaction	NOUN
eurjchem-2297	318	10	involved	involve	VERB
eurjchem-2297	318	11	in	in	ADP
eurjchem-2297	318	12	dye	dye	NOUN
eurjchem-2297	318	13	removal	removal	NOUN
eurjchem-2297	318	14	using	use	VERB
eurjchem-2297	318	15	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	318	16	(	(	PUNCT
eurjchem-2297	318	17	a	a	NOUN
eurjchem-2297	318	18	)	)	PUNCT
eurjchem-2297	318	19	mo_h	mo_h	PROPN
eurjchem-2297	318	20	,	,	PUNCT
eurjchem-2297	318	21	(	(	PUNCT
eurjchem-2297	318	22	b	b	NOUN
eurjchem-2297	318	23	)	)	PUNCT
eurjchem-2297	318	24	mo_na	mo_na	ADJ
eurjchem-2297	318	25	,	,	PUNCT
eurjchem-2297	318	26	and	and	CCONJ
eurjchem-2297	318	27	(	(	PUNCT
eurjchem-2297	318	28	c	c	NOUN
eurjchem-2297	318	29	)	)	PUNCT
eurjchem-2297	318	30	mo_zwitterion	mo_zwitterion	NOUN
eurjchem-2297	318	31	.	.	PUNCT
eurjchem-2297	319	1	this	this	DET
eurjchem-2297	319	2	tendency	tendency	NOUN
eurjchem-2297	319	3	produces	produce	VERB
eurjchem-2297	319	4	a	a	DET
eurjchem-2297	319	5	great	great	ADJ
eurjchem-2297	319	6	mixing	mixing	NOUN
eurjchem-2297	319	7	between	between	ADP
eurjchem-2297	319	8	the	the	DET
eurjchem-2297	319	9	dyes	dye	NOUN
eurjchem-2297	319	10	and	and	CCONJ
eurjchem-2297	319	11	the	the	DET
eurjchem-2297	319	12	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	319	13	orbitals	orbital	NOUN
eurjchem-2297	319	14	,	,	PUNCT
eurjchem-2297	319	15	which	which	PRON
eurjchem-2297	319	16	turns	turn	VERB
eurjchem-2297	319	17	the	the	DET
eurjchem-2297	319	18	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	319	19	semiconductor	semiconductor	NOUN
eurjchem-2297	319	20	into	into	ADP
eurjchem-2297	319	21	a	a	DET
eurjchem-2297	319	22	metallic	metallic	ADJ
eurjchem-2297	319	23	material	material	NOUN
eurjchem-2297	319	24	.	.	PUNCT
eurjchem-2297	320	1	the	the	DET
eurjchem-2297	320	2	mo_zwitterion	mo_zwitterion	NOUN
eurjchem-2297	320	3	structure	structure	NOUN
eurjchem-2297	320	4	shows	show	VERB
eurjchem-2297	320	5	the	the	DET
eurjchem-2297	320	6	most	most	ADV
eurjchem-2297	320	7	stable	stable	ADJ
eurjchem-2297	320	8	configuration	configuration	NOUN
eurjchem-2297	320	9	of	of	ADP
eurjchem-2297	320	10	the	the	DET
eurjchem-2297	320	11	dye	dye	NOUN
eurjchem-2297	320	12	molecule	molecule	NOUN
eurjchem-2297	320	13	onto	onto	ADP
eurjchem-2297	320	14	the	the	DET
eurjchem-2297	320	15	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	320	16	unit	unit	NOUN
eurjchem-2297	320	17	cell	cell	NOUN
eurjchem-2297	320	18	because	because	SCONJ
eurjchem-2297	320	19	of	of	ADP
eurjchem-2297	320	20	its	its	PRON
eurjchem-2297	320	21	ability	ability	NOUN
eurjchem-2297	320	22	to	to	PART
eurjchem-2297	320	23	engage	engage	VERB
eurjchem-2297	320	24	in	in	ADP
eurjchem-2297	320	25	a	a	DET
eurjchem-2297	320	26	hydrogen	hydrogen	NOUN
eurjchem-2297	320	27	bond	bond	NOUN
eurjchem-2297	320	28	formation	formation	NOUN
eurjchem-2297	320	29	.	.	PUNCT
eurjchem-2297	321	1	analysis	analysis	NOUN
eurjchem-2297	321	2	of	of	ADP
eurjchem-2297	321	3	eps	eps	NOUN
eurjchem-2297	321	4	maps	map	NOUN
eurjchem-2297	321	5	and	and	CCONJ
eurjchem-2297	321	6	molecular	molecular	ADJ
eurjchem-2297	321	7	packing	packing	NOUN
eurjchem-2297	321	8	distances	distance	NOUN
eurjchem-2297	321	9	suggests	suggest	VERB
eurjchem-2297	321	10	a	a	DET
eurjchem-2297	321	11	multiple	multiple	ADJ
eurjchem-2297	321	12	adsorption	adsorption	NOUN
eurjchem-2297	321	13	mechanism	mechanism	NOUN
eurjchem-2297	321	14	of	of	ADP
eurjchem-2297	321	15	methyl	methyl	PROPN
eurjchem-2297	321	16	orange	orange	PROPN
eurjchem-2297	321	17	dyes	dyes	PROPN
eurjchem-2297	321	18	on	on	ADP
eurjchem-2297	321	19	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	321	20	.	.	PUNCT
eurjchem-2297	322	1	this	this	DET
eurjchem-2297	322	2	mechanism	mechanism	NOUN
eurjchem-2297	322	3	involves	involve	VERB
eurjchem-2297	322	4	a	a	DET
eurjchem-2297	322	5	synergistic	synergistic	ADJ
eurjchem-2297	322	6	effect	effect	NOUN
eurjchem-2297	322	7	of	of	ADP
eurjchem-2297	322	8	the	the	DET
eurjchem-2297	322	9	π	π	PROPN
eurjchem-2297	322	10	-	-	PROPN
eurjchem-2297	322	11	π	π	ADJ
eurjchem-2297	322	12	stacking	stacking	NOUN
eurjchem-2297	322	13	,	,	PUNCT
eurjchem-2297	322	14	cation	cation	NOUN
eurjchem-2297	322	15	-	-	PUNCT
eurjchem-2297	322	16	π	π	NOUN
eurjchem-2297	322	17	stacking	stacking	NOUN
eurjchem-2297	322	18	,	,	PUNCT
eurjchem-2297	322	19	anion	anion	NOUN
eurjchem-2297	322	20	-	-	PUNCT
eurjchem-2297	322	21	π	π	NOUN
eurjchem-2297	322	22	stacking	stacking	NOUN
eurjchem-2297	322	23	,	,	PUNCT
eurjchem-2297	322	24	electrostatic	electrostatic	ADJ
eurjchem-2297	322	25	interactions	interaction	NOUN
eurjchem-2297	322	26	in	in	ADP
eurjchem-2297	322	27	addition	addition	NOUN
eurjchem-2297	322	28	to	to	ADP
eurjchem-2297	322	29	the	the	DET
eurjchem-2297	322	30	ability	ability	NOUN
eurjchem-2297	322	31	of	of	ADP
eurjchem-2297	322	32	the	the	DET
eurjchem-2297	322	33	hydrogen	hydrogen	NOUN
eurjchem-2297	322	34	bond	bond	NOUN
eurjchem-2297	322	35	formation	formation	NOUN
eurjchem-2297	322	36	.	.	PUNCT
eurjchem-2297	323	1	in	in	ADP
eurjchem-2297	323	2	total	total	NOUN
eurjchem-2297	323	3	,	,	PUNCT
eurjchem-2297	323	4	this	this	DET
eurjchem-2297	323	5	study	study	NOUN
eurjchem-2297	323	6	underlines	underline	VERB
eurjchem-2297	323	7	the	the	DET
eurjchem-2297	323	8	importance	importance	NOUN
eurjchem-2297	323	9	of	of	ADP
eurjchem-2297	323	10	quantum	quantum	ADJ
eurjchem-2297	323	11	chemical	chemical	NOUN
eurjchem-2297	323	12	calculations	calculation	NOUN
eurjchem-2297	323	13	to	to	PART
eurjchem-2297	323	14	predict	predict	VERB
eurjchem-2297	323	15	the	the	DET
eurjchem-2297	323	16	adsorption	adsorption	NOUN
eurjchem-2297	323	17	sites	site	NOUN
eurjchem-2297	323	18	.	.	PUNCT
eurjchem-2297	324	1	however	however	ADV
eurjchem-2297	324	2	,	,	PUNCT
eurjchem-2297	324	3	it	it	PRON
eurjchem-2297	324	4	is	be	AUX
eurjchem-2297	324	5	of	of	ADP
eurjchem-2297	324	6	great	great	ADJ
eurjchem-2297	324	7	interest	interest	NOUN
eurjchem-2297	324	8	to	to	PART
eurjchem-2297	324	9	run	run	VERB
eurjchem-2297	324	10	the	the	DET
eurjchem-2297	324	11	geometry	geometry	NOUN
eurjchem-2297	324	12	optimization	optimization	NOUN
eurjchem-2297	324	13	of	of	ADP
eurjchem-2297	324	14	adsorbed	adsorb	VERB
eurjchem-2297	324	15	systems	system	NOUN
eurjchem-2297	324	16	using	use	VERB
eurjchem-2297	324	17	a	a	DET
eurjchem-2297	324	18	more	more	ADV
eurjchem-2297	324	19	accurate	accurate	ADJ
eurjchem-2297	324	20	level	level	NOUN
eurjchem-2297	324	21	of	of	ADP
eurjchem-2297	324	22	theory	theory	NOUN
eurjchem-2297	324	23	to	to	PART
eurjchem-2297	324	24	quantify	quantify	VERB
eurjchem-2297	324	25	the	the	DET
eurjchem-2297	324	26	relative	relative	ADJ
eurjchem-2297	324	27	contribution	contribution	NOUN
eurjchem-2297	324	28	of	of	ADP
eurjchem-2297	324	29	each	each	DET
eurjchem-2297	324	30	adsorption	adsorption	NOUN
eurjchem-2297	324	31	site	site	NOUN
eurjchem-2297	324	32	.	.	PUNCT
eurjchem-2297	325	1	disclosure	disclosure	NOUN
eurjchem-2297	325	2	statement	statement	NOUN
eurjchem-2297	325	3	conflict	conflict	NOUN
eurjchem-2297	325	4	of	of	ADP
eurjchem-2297	325	5	interest	interest	NOUN
eurjchem-2297	325	6	:	:	PUNCT
eurjchem-2297	325	7	the	the	DET
eurjchem-2297	325	8	authors	author	NOUN
eurjchem-2297	325	9	declare	declare	VERB
eurjchem-2297	325	10	that	that	SCONJ
eurjchem-2297	325	11	they	they	PRON
eurjchem-2297	325	12	have	have	VERB
eurjchem-2297	325	13	no	no	DET
eurjchem-2297	325	14	conflict	conflict	NOUN
eurjchem-2297	325	15	of	of	ADP
eurjchem-2297	325	16	interest	interest	NOUN
eurjchem-2297	325	17	.	.	PUNCT
eurjchem-2297	326	1	ethical	ethical	ADJ
eurjchem-2297	326	2	approval	approval	NOUN
eurjchem-2297	326	3	:	:	PUNCT
eurjchem-2297	327	1	all	all	DET
eurjchem-2297	327	2	ethical	ethical	ADJ
eurjchem-2297	327	3	guidelines	guideline	NOUN
eurjchem-2297	327	4	have	have	AUX
eurjchem-2297	327	5	been	be	AUX
eurjchem-2297	327	6	adhered	adhere	VERB
eurjchem-2297	327	7	.	.	PUNCT
eurjchem-2297	328	1	sample	sample	NOUN
eurjchem-2297	328	2	availability	availability	NOUN
eurjchem-2297	328	3	:	:	PUNCT
eurjchem-2297	328	4	sample	sample	NOUN
eurjchem-2297	328	5	of	of	ADP
eurjchem-2297	328	6	the	the	DET
eurjchem-2297	328	7	compounds	compound	NOUN
eurjchem-2297	328	8	are	be	AUX
eurjchem-2297	328	9	available	available	ADJ
eurjchem-2297	328	10	from	from	ADP
eurjchem-2297	328	11	the	the	DET
eurjchem-2297	328	12	author	author	NOUN
eurjchem-2297	328	13	.	.	PUNCT
eurjchem-2297	329	1	orcid	orcid	NOUN
eurjchem-2297	329	2	and	and	CCONJ
eurjchem-2297	329	3	email	email	NOUN
eurjchem-2297	329	4	eshraq	eshraq	PROPN
eurjchem-2297	329	5	ahmed	ahmed	PROPN
eurjchem-2297	329	6	abdullah	abdullah	PROPN
eurjchem-2297	329	7	ali123456yemen@gmail.com	ali123456yemen@gmail.com	PROPN
eurjchem-2297	329	8	https://orcid.org/0000-0001-9698-6203	https://orcid.org/0000-0001-9698-6203	PROPN
eurjchem-2297	329	9	references	reference	NOUN
eurjchem-2297	329	10	[	[	X
eurjchem-2297	329	11	1	1	NUM
eurjchem-2297	329	12	]	]	PUNCT
eurjchem-2297	329	13	.	.	PUNCT
eurjchem-2297	330	1	abdullah	abdullah	PROPN
eurjchem-2297	330	2	,	,	PUNCT
eurjchem-2297	330	3	a.	a.	PROPN
eurjchem-2297	330	4	h.	h.	PROPN
eurjchem-2297	330	5	;	;	PUNCT
eurjchem-2297	330	6	abdullah	abdullah	PROPN
eurjchem-2297	330	7	,	,	PUNCT
eurjchem-2297	330	8	e.	e.	PROPN
eurjchem-2297	330	9	a.	a.	PROPN
eurjchem-2297	330	10	;	;	PUNCT
eurjchem-2297	330	11	zainal	zainal	PROPN
eurjchem-2297	330	12	,	,	PUNCT
eurjchem-2297	330	13	z.	z.	PROPN
eurjchem-2297	330	14	;	;	PUNCT
eurjchem-2297	330	15	hussein	hussein	PROPN
eurjchem-2297	330	16	,	,	PUNCT
eurjchem-2297	330	17	m.	m.	NOUN
eurjchem-2297	330	18	z.	z.	PROPN
eurjchem-2297	330	19	;	;	PUNCT
eurjchem-2297	330	20	ban	ban	NOUN
eurjchem-2297	330	21	,	,	PUNCT
eurjchem-2297	330	22	t.	t.	PROPN
eurjchem-2297	330	23	k.	k.	PROPN
eurjchem-2297	330	24	adsorptive	adsorptive	PROPN
eurjchem-2297	330	25	performance	performance	NOUN
eurjchem-2297	330	26	of	of	ADP
eurjchem-2297	330	27	penta	penta	ADJ
eurjchem-2297	330	28	-	-	PUNCT
eurjchem-2297	330	29	bismuth	bismuth	NOUN
eurjchem-2297	330	30	hepta	hepta	NOUN
eurjchem-2297	330	31	-	-	PUNCT
eurjchem-2297	330	32	oxide	oxide	NOUN
eurjchem-2297	330	33	nitrate	nitrate	NOUN
eurjchem-2297	330	34	,	,	PUNCT
eurjchem-2297	330	35	bi₅o₇no₃	bi₅o₇no₃	NOUN
eurjchem-2297	330	36	,	,	PUNCT
eurjchem-2297	330	37	for	for	ADP
eurjchem-2297	330	38	removal	removal	NOUN
eurjchem-2297	330	39	of	of	ADP
eurjchem-2297	330	40	methyl	methyl	PROPN
eurjchem-2297	330	41	orange	orange	PROPN
eurjchem-2297	330	42	dye	dye	PROPN
eurjchem-2297	330	43	.	.	PUNCT
eurjchem-2297	331	1	water	water	PROPN
eurjchem-2297	331	2	sci	sci	PROPN
eurjchem-2297	331	3	.	.	PROPN
eurjchem-2297	331	4	technol	technol	PROPN
eurjchem-2297	331	5	.	.	PROPN
eurjchem-2297	331	6	2012	2012	NUM
eurjchem-2297	331	7	,	,	PUNCT
eurjchem-2297	331	8	65	65	NUM
eurjchem-2297	331	9	,	,	PUNCT
eurjchem-2297	331	10	1632–1638	1632–1638	NOUN
eurjchem-2297	331	11	.	.	PUNCT
eurjchem-2297	332	1	[	[	X
eurjchem-2297	332	2	2	2	NUM
eurjchem-2297	332	3	]	]	PUNCT
eurjchem-2297	332	4	.	.	PUNCT
eurjchem-2297	333	1	gadhi	gadhi	PROPN
eurjchem-2297	333	2	,	,	PUNCT
eurjchem-2297	333	3	t.	t.	PROPN
eurjchem-2297	333	4	a.	a.	PROPN
eurjchem-2297	333	5	;	;	PUNCT
eurjchem-2297	333	6	hernández	hernández	PROPN
eurjchem-2297	333	7	,	,	PUNCT
eurjchem-2297	333	8	s.	s.	PROPN
eurjchem-2297	333	9	;	;	PUNCT
eurjchem-2297	333	10	castellino	castellino	PROPN
eurjchem-2297	333	11	,	,	PUNCT
eurjchem-2297	333	12	m.	m.	NOUN
eurjchem-2297	333	13	;	;	PUNCT
eurjchem-2297	333	14	jagdale	jagdale	NOUN
eurjchem-2297	333	15	,	,	PUNCT
eurjchem-2297	333	16	p.	p.	NOUN
eurjchem-2297	333	17	;	;	PUNCT
eurjchem-2297	333	18	husak	husak	PROPN
eurjchem-2297	333	19	,	,	PUNCT
eurjchem-2297	333	20	t.	t.	PROPN
eurjchem-2297	333	21	;	;	PUNCT
eurjchem-2297	333	22	hernández	hernández	PROPN
eurjchem-2297	333	23	-	-	PUNCT
eurjchem-2297	333	24	gordillo	gordillo	PROPN
eurjchem-2297	333	25	,	,	PUNCT
eurjchem-2297	333	26	a.	a.	NOUN
eurjchem-2297	333	27	;	;	PUNCT
eurjchem-2297	333	28	tagliaferro	tagliaferro	PROPN
eurjchem-2297	333	29	,	,	PUNCT
eurjchem-2297	333	30	a.	a.	NOUN
eurjchem-2297	333	31	;	;	PUNCT
eurjchem-2297	333	32	russo	russo	PROPN
eurjchem-2297	333	33	,	,	PUNCT
eurjchem-2297	333	34	n.	n.	NOUN
eurjchem-2297	333	35	insights	insight	NOUN
eurjchem-2297	333	36	on	on	ADP
eurjchem-2297	333	37	the	the	DET
eurjchem-2297	333	38	role	role	NOUN
eurjchem-2297	333	39	of	of	ADP
eurjchem-2297	333	40	β	β	NOUN
eurjchem-2297	333	41	-	-	PUNCT
eurjchem-2297	333	42	bi2o3	bi2o3	NOUN
eurjchem-2297	333	43	/	/	SYM
eurjchem-2297	333	44	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	333	45	heterostructures	heterostructure	NOUN
eurjchem-2297	333	46	synthesized	synthesize	VERB
eurjchem-2297	333	47	by	by	ADP
eurjchem-2297	333	48	a	a	DET
eurjchem-2297	333	49	scalable	scalable	ADJ
eurjchem-2297	333	50	solid	solid	ADJ
eurjchem-2297	333	51	-	-	PUNCT
eurjchem-2297	333	52	state	state	NOUN
eurjchem-2297	333	53	method	method	NOUN
eurjchem-2297	333	54	for	for	ADP
eurjchem-2297	333	55	the	the	DET
eurjchem-2297	333	56	sunlight	sunlight	NOUN
eurjchem-2297	333	57	-	-	PUNCT
eurjchem-2297	333	58	driven	drive	VERB
eurjchem-2297	333	59	photocatalytic	photocatalytic	ADJ
eurjchem-2297	333	60	degradation	degradation	NOUN
eurjchem-2297	333	61	of	of	ADP
eurjchem-2297	333	62	dyes	dye	NOUN
eurjchem-2297	333	63	.	.	PUNCT
eurjchem-2297	334	1	catal	catal	PROPN
eurjchem-2297	334	2	.	.	PUNCT
eurjchem-2297	335	1	today	today	NOUN
eurjchem-2297	335	2	2019	2019	NUM
eurjchem-2297	335	3	,	,	PUNCT
eurjchem-2297	335	4	321–322	321–322	NUM
eurjchem-2297	335	5	,	,	PUNCT
eurjchem-2297	335	6	135–145	135–145	NUM
eurjchem-2297	335	7	.	.	PUNCT
eurjchem-2297	336	1	[	[	X
eurjchem-2297	336	2	3	3	NUM
eurjchem-2297	336	3	]	]	PUNCT
eurjchem-2297	336	4	.	.	PUNCT
eurjchem-2297	337	1	abdullah	abdullah	PROPN
eurjchem-2297	337	2	,	,	PUNCT
eurjchem-2297	337	3	e.	e.	PROPN
eurjchem-2297	337	4	a.	a.	PROPN
eurjchem-2297	337	5	;	;	PUNCT
eurjchem-2297	337	6	abdullah	abdullah	PROPN
eurjchem-2297	337	7	,	,	PUNCT
eurjchem-2297	337	8	a.	a.	PROPN
eurjchem-2297	337	9	h.	h.	PROPN
eurjchem-2297	337	10	;	;	PUNCT
eurjchem-2297	337	11	zainal	zainal	PROPN
eurjchem-2297	337	12	,	,	PUNCT
eurjchem-2297	337	13	z.	z.	PROPN
eurjchem-2297	337	14	;	;	PUNCT
eurjchem-2297	337	15	hussein	hussein	PROPN
eurjchem-2297	337	16	,	,	PUNCT
eurjchem-2297	337	17	m.	m.	NOUN
eurjchem-2297	337	18	z.	z.	PROPN
eurjchem-2297	337	19	;	;	PUNCT
eurjchem-2297	337	20	ban	ban	NOUN
eurjchem-2297	337	21	,	,	PUNCT
eurjchem-2297	337	22	t.	t.	PROPN
eurjchem-2297	337	23	k.	k.	PROPN
eurjchem-2297	337	24	synthesis	synthesis	NOUN
eurjchem-2297	337	25	and	and	CCONJ
eurjchem-2297	337	26	characterisation	characterisation	NOUN
eurjchem-2297	337	27	of	of	ADP
eurjchem-2297	337	28	penta	penta	ADJ
eurjchem-2297	337	29	-	-	PUNCT
eurjchem-2297	337	30	bismuth	bismuth	NOUN
eurjchem-2297	337	31	hepta	hepta	NOUN
eurjchem-2297	337	32	-	-	PUNCT
eurjchem-2297	337	33	oxide	oxide	NOUN
eurjchem-2297	337	34	nitrate	nitrate	NOUN
eurjchem-2297	337	35	,	,	PUNCT
eurjchem-2297	337	36	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	337	37	,	,	PUNCT
eurjchem-2297	337	38	as	as	ADP
eurjchem-2297	337	39	a	a	DET
eurjchem-2297	337	40	new	new	ADJ
eurjchem-2297	337	41	adsorbent	adsorbent	NOUN
eurjchem-2297	337	42	for	for	ADP
eurjchem-2297	337	43	methyl	methyl	PROPN
eurjchem-2297	337	44	orange	orange	PROPN
eurjchem-2297	337	45	removal	removal	PROPN
eurjchem-2297	337	46	from	from	ADP
eurjchem-2297	337	47	an	an	DET
eurjchem-2297	337	48	aqueous	aqueous	ADJ
eurjchem-2297	337	49	solution	solution	NOUN
eurjchem-2297	337	50	.	.	PUNCT
eurjchem-2297	338	1	e	e	X
eurjchem-2297	338	2	-	-	PROPN
eurjchem-2297	338	3	j.	j.	PROPN
eurjchem-2297	338	4	chem	chem	PROPN
eurjchem-2297	338	5	.	.	PUNCT
eurjchem-2297	339	1	2012	2012	NUM
eurjchem-2297	339	2	,	,	PUNCT
eurjchem-2297	339	3	9	9	NUM
eurjchem-2297	339	4	,	,	PUNCT
eurjchem-2297	339	5	2429–2438	2429–2438	NUM
eurjchem-2297	339	6	.	.	PUNCT
eurjchem-2297	340	1	[	[	X
eurjchem-2297	340	2	4	4	NUM
eurjchem-2297	340	3	]	]	PUNCT
eurjchem-2297	340	4	.	.	PUNCT
eurjchem-2297	341	1	yu	yu	PROPN
eurjchem-2297	341	2	,	,	PUNCT
eurjchem-2297	341	3	s.	s.	PROPN
eurjchem-2297	341	4	;	;	PUNCT
eurjchem-2297	341	5	zhang	zhang	PROPN
eurjchem-2297	341	6	,	,	PUNCT
eurjchem-2297	341	7	g.	g.	PROPN
eurjchem-2297	341	8	;	;	PUNCT
eurjchem-2297	341	9	gao	gao	PROPN
eurjchem-2297	341	10	,	,	PUNCT
eurjchem-2297	341	11	y.	y.	PROPN
eurjchem-2297	341	12	;	;	PUNCT
eurjchem-2297	341	13	huang	huang	PROPN
eurjchem-2297	341	14	,	,	PUNCT
eurjchem-2297	341	15	b.	b.	PROPN
eurjchem-2297	341	16	single	single	ADJ
eurjchem-2297	341	17	-	-	PUNCT
eurjchem-2297	341	18	crystalline	crystalline	NOUN
eurjchem-2297	341	19	bi(5)o(7)no(3	bi(5)o(7)no(3	NOUN
eurjchem-2297	341	20	)	)	PUNCT
eurjchem-2297	341	21	nanofibers	nanofiber	NOUN
eurjchem-2297	341	22	:	:	PUNCT
eurjchem-2297	341	23	hydrothermal	hydrothermal	NOUN
eurjchem-2297	341	24	synthesis	synthesis	NOUN
eurjchem-2297	341	25	,	,	PUNCT
eurjchem-2297	341	26	characterization	characterization	NOUN
eurjchem-2297	341	27	,	,	PUNCT
eurjchem-2297	341	28	growth	growth	NOUN
eurjchem-2297	341	29	mechanism	mechanism	NOUN
eurjchem-2297	341	30	,	,	PUNCT
eurjchem-2297	341	31	and	and	CCONJ
eurjchem-2297	341	32	photocatalytic	photocatalytic	ADJ
eurjchem-2297	341	33	properties	property	NOUN
eurjchem-2297	341	34	.	.	PUNCT
eurjchem-2297	342	1	j.	j.	PROPN
eurjchem-2297	342	2	colloid	colloid	PROPN
eurjchem-2297	342	3	interface	interface	PROPN
eurjchem-2297	342	4	sci	sci	PROPN
eurjchem-2297	342	5	.	.	PROPN
eurjchem-2297	342	6	2011	2011	NUM
eurjchem-2297	342	7	,	,	PUNCT
eurjchem-2297	342	8	354	354	NUM
eurjchem-2297	342	9	,	,	PUNCT
eurjchem-2297	342	10	322–330	322–330	NUM
eurjchem-2297	342	11	.	.	PUNCT
eurjchem-2297	343	1	[	[	X
eurjchem-2297	343	2	5	5	NUM
eurjchem-2297	343	3	]	]	PUNCT
eurjchem-2297	343	4	.	.	PUNCT
eurjchem-2297	344	1	mikkelsen	mikkelsen	PROPN
eurjchem-2297	344	2	,	,	PUNCT
eurjchem-2297	344	3	a.	a.	PROPN
eurjchem-2297	344	4	e.	e.	PROPN
eurjchem-2297	344	5	g.	g.	PROPN
eurjchem-2297	344	6	;	;	PUNCT
eurjchem-2297	344	7	bölle	bölle	PROPN
eurjchem-2297	344	8	,	,	PUNCT
eurjchem-2297	344	9	f.	f.	PROPN
eurjchem-2297	344	10	t.	t.	PROPN
eurjchem-2297	344	11	;	;	PUNCT
eurjchem-2297	344	12	thygesen	thygesen	ADJ
eurjchem-2297	344	13	,	,	PUNCT
eurjchem-2297	344	14	k.	k.	PROPN
eurjchem-2297	344	15	s.	s.	PROPN
eurjchem-2297	344	16	;	;	PUNCT
eurjchem-2297	344	17	vegge	vegge	ADV
eurjchem-2297	344	18	,	,	PUNCT
eurjchem-2297	344	19	t.	t.	PROPN
eurjchem-2297	344	20	;	;	PUNCT
eurjchem-2297	344	21	castelli	castelli	PROPN
eurjchem-2297	344	22	,	,	PUNCT
eurjchem-2297	344	23	i.	i.	PROPN
eurjchem-2297	344	24	e.	e.	PROPN
eurjchem-2297	344	25	band	band	PROPN
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eurjchem-2297	344	27	of	of	ADP
eurjchem-2297	344	28	moste	moste	PROPN
eurjchem-2297	344	29	janus	janus	PROPN
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eurjchem-2297	344	31	.	.	PUNCT
eurjchem-2297	345	1	phys	phy	NOUN
eurjchem-2297	345	2	.	.	PUNCT
eurjchem-2297	346	1	rev	rev	PROPN
eurjchem-2297	346	2	.	.	PROPN
eurjchem-2297	346	3	mater	mater	PROPN
eurjchem-2297	346	4	.	.	PUNCT
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eurjchem-2297	346	6	,	,	PUNCT
eurjchem-2297	346	7	5	5	NUM
eurjchem-2297	346	8	,	,	PUNCT
eurjchem-2297	346	9	014002	014002	NUM
eurjchem-2297	346	10	.	.	PUNCT
eurjchem-2297	347	1	[	[	X
eurjchem-2297	347	2	6	6	NUM
eurjchem-2297	347	3	]	]	PUNCT
eurjchem-2297	347	4	.	.	PUNCT
eurjchem-2297	348	1	es	es	NOUN
eurjchem-2297	348	2	-	-	PUNCT
eurjchem-2297	348	3	smairi	smairi	NOUN
eurjchem-2297	348	4	,	,	PUNCT
eurjchem-2297	348	5	a.	a.	NOUN
eurjchem-2297	348	6	;	;	PUNCT
eurjchem-2297	348	7	fazouan	fazouan	PROPN
eurjchem-2297	348	8	,	,	PUNCT
eurjchem-2297	348	9	n.	n.	PROPN
eurjchem-2297	348	10	;	;	PUNCT
eurjchem-2297	348	11	joshi	joshi	PROPN
eurjchem-2297	348	12	,	,	PUNCT
eurjchem-2297	348	13	h.	h.	PROPN
eurjchem-2297	348	14	;	;	PUNCT
eurjchem-2297	348	15	atmani	atmani	PROPN
eurjchem-2297	348	16	,	,	PUNCT
eurjchem-2297	348	17	e.	e.	PROPN
eurjchem-2297	348	18	h.	h.	PROPN
eurjchem-2297	348	19	first	first	ADJ
eurjchem-2297	348	20	-	-	PUNCT
eurjchem-2297	348	21	principles	principle	NOUN
eurjchem-2297	348	22	calculations	calculation	NOUN
eurjchem-2297	348	23	to	to	PART
eurjchem-2297	348	24	investigate	investigate	VERB
eurjchem-2297	348	25	electronic	electronic	ADJ
eurjchem-2297	348	26	,	,	PUNCT
eurjchem-2297	348	27	optical	optical	ADJ
eurjchem-2297	348	28	,	,	PUNCT
eurjchem-2297	348	29	thermodynamic	thermodynamic	ADJ
eurjchem-2297	348	30	and	and	CCONJ
eurjchem-2297	348	31	thermoelectric	thermoelectric	ADJ
eurjchem-2297	348	32	properties	property	NOUN
eurjchem-2297	348	33	of	of	ADP
eurjchem-2297	348	34	new	new	ADJ
eurjchem-2297	348	35	na6znx4	na6znx4	PROPN
eurjchem-2297	348	36	(	(	PUNCT
eurjchem-2297	348	37	x	x	X
eurjchem-2297	348	38	=	=	NOUN
eurjchem-2297	348	39	o	o	X
eurjchem-2297	348	40	,	,	PUNCT
eurjchem-2297	348	41	s	s	X
eurjchem-2297	348	42	,	,	PUNCT
eurjchem-2297	348	43	se	se	ADJ
eurjchem-2297	348	44	)	)	PUNCT
eurjchem-2297	348	45	ternary	ternary	ADJ
eurjchem-2297	348	46	alloys	alloy	NOUN
eurjchem-2297	348	47	.	.	PUNCT
eurjchem-2297	349	1	j.	j.	PROPN
eurjchem-2297	349	2	phys	phys	PROPN
eurjchem-2297	349	3	.	.	PUNCT
eurjchem-2297	350	1	chem	chem	PROPN
eurjchem-2297	350	2	.	.	PUNCT
eurjchem-2297	351	1	solids	solid	NOUN
eurjchem-2297	351	2	2022	2022	NUM
eurjchem-2297	351	3	,	,	PUNCT
eurjchem-2297	351	4	160	160	NUM
eurjchem-2297	351	5	,	,	PUNCT
eurjchem-2297	351	6	110305	110305	NUM
eurjchem-2297	351	7	.	.	PUNCT
eurjchem-2297	352	1	[	[	X
eurjchem-2297	352	2	7	7	NUM
eurjchem-2297	352	3	]	]	PUNCT
eurjchem-2297	352	4	.	.	PUNCT
eurjchem-2297	353	1	ziegler	ziegler	PROPN
eurjchem-2297	353	2	,	,	PUNCT
eurjchem-2297	353	3	p.	p.	PROPN
eurjchem-2297	353	4	;	;	PUNCT
eurjchem-2297	353	5	ströbele	ströbele	PROPN
eurjchem-2297	353	6	,	,	PUNCT
eurjchem-2297	353	7	m.	m.	NOUN
eurjchem-2297	353	8	;	;	PUNCT
eurjchem-2297	353	9	meyer	meyer	PROPN
eurjchem-2297	353	10	,	,	PUNCT
eurjchem-2297	353	11	h.-j	h.-j	PROPN
eurjchem-2297	353	12	.	.	PUNCT
eurjchem-2297	354	1	crystal	crystal	NOUN
eurjchem-2297	354	2	structure	structure	NOUN
eurjchem-2297	354	3	of	of	ADP
eurjchem-2297	354	4	pentabismuth	pentabismuth	PROPN
eurjchem-2297	354	5	heptaoxide	heptaoxide	PROPN
eurjchem-2297	354	6	nitrate	nitrate	PROPN
eurjchem-2297	354	7	,	,	PUNCT
eurjchem-2297	354	8	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	354	9	.	.	PUNCT
eurjchem-2297	355	1	z.	z.	PROPN
eurjchem-2297	355	2	krist	krist	PROPN
eurjchem-2297	355	3	.	.	PUNCT
eurjchem-2297	356	1	new	new	ADJ
eurjchem-2297	356	2	cryst	cryst	PROPN
eurjchem-2297	356	3	.	.	PUNCT
eurjchem-2297	356	4	struct	struct	NOUN
eurjchem-2297	356	5	.	.	PUNCT
eurjchem-2297	357	1	2004	2004	NUM
eurjchem-2297	357	2	,	,	PUNCT
eurjchem-2297	357	3	219	219	NUM
eurjchem-2297	357	4	,	,	PUNCT
eurjchem-2297	357	5	91–92	91–92	NUM
eurjchem-2297	357	6	.	.	PUNCT
eurjchem-2297	358	1	[	[	X
eurjchem-2297	358	2	8	8	NUM
eurjchem-2297	358	3	]	]	PUNCT
eurjchem-2297	358	4	.	.	PUNCT
eurjchem-2297	359	1	liu	liu	PROPN
eurjchem-2297	359	2	,	,	PUNCT
eurjchem-2297	359	3	x.	x.	PROPN
eurjchem-2297	359	4	;	;	PUNCT
eurjchem-2297	359	5	zhang	zhang	PROPN
eurjchem-2297	359	6	,	,	PUNCT
eurjchem-2297	359	7	w.	w.	PROPN
eurjchem-2297	359	8	;	;	PUNCT
eurjchem-2297	359	9	mao	mao	PROPN
eurjchem-2297	359	10	,	,	PUNCT
eurjchem-2297	359	11	l.	l.	PROPN
eurjchem-2297	359	12	;	;	PUNCT
eurjchem-2297	359	13	yin	yin	PROPN
eurjchem-2297	359	14	,	,	PUNCT
eurjchem-2297	359	15	y.	y.	PROPN
eurjchem-2297	359	16	;	;	PUNCT
eurjchem-2297	359	17	hu	hu	PROPN
eurjchem-2297	359	18	,	,	PUNCT
eurjchem-2297	359	19	l.	l.	NOUN
eurjchem-2297	359	20	synthesis	synthesis	NOUN
eurjchem-2297	359	21	of	of	ADP
eurjchem-2297	359	22	feocl	feocl	PROPN
eurjchem-2297	359	23	-	-	PUNCT
eurjchem-2297	359	24	mos2	mos2	PROPN
eurjchem-2297	359	25	with	with	ADP
eurjchem-2297	359	26	excellent	excellent	ADJ
eurjchem-2297	359	27	adsorption	adsorption	NOUN
eurjchem-2297	359	28	performance	performance	NOUN
eurjchem-2297	359	29	for	for	ADP
eurjchem-2297	359	30	methyl	methyl	NOUN
eurjchem-2297	359	31	orange	orange	PROPN
eurjchem-2297	359	32	.	.	PUNCT
eurjchem-2297	360	1	j.	j.	PROPN
eurjchem-2297	360	2	mater	mater	PROPN
eurjchem-2297	360	3	.	.	PUNCT
eurjchem-2297	361	1	sci	sci	PROPN
eurjchem-2297	361	2	.	.	PROPN
eurjchem-2297	361	3	2021	2021	NUM
eurjchem-2297	361	4	,	,	PUNCT
eurjchem-2297	361	5	56	56	NUM
eurjchem-2297	361	6	,	,	PUNCT
eurjchem-2297	361	7	6704–6718	6704–6718	NUM
eurjchem-2297	361	8	.	.	PUNCT
eurjchem-2297	362	1	[	[	X
eurjchem-2297	362	2	9	9	NUM
eurjchem-2297	362	3	]	]	PUNCT
eurjchem-2297	362	4	.	.	PUNCT
eurjchem-2297	363	1	pinheiro	pinheiro	PROPN
eurjchem-2297	363	2	,	,	PUNCT
eurjchem-2297	363	3	l.	l.	PROPN
eurjchem-2297	363	4	r.	r.	PROPN
eurjchem-2297	363	5	s.	s.	PROPN
eurjchem-2297	363	6	;	;	PUNCT
eurjchem-2297	363	7	gradíssimo	gradíssimo	PROPN
eurjchem-2297	363	8	,	,	PUNCT
eurjchem-2297	363	9	d.	d.	PROPN
eurjchem-2297	363	10	g.	g.	PROPN
eurjchem-2297	363	11	;	;	PUNCT
eurjchem-2297	363	12	xavier	xavier	PROPN
eurjchem-2297	363	13	,	,	PUNCT
eurjchem-2297	363	14	l.	l.	PROPN
eurjchem-2297	363	15	p.	p.	PROPN
eurjchem-2297	363	16	;	;	PUNCT
eurjchem-2297	363	17	santos	santos	PROPN
eurjchem-2297	363	18	,	,	PUNCT
eurjchem-2297	363	19	a.	a.	NOUN
eurjchem-2297	363	20	v.	v.	ADP
eurjchem-2297	363	21	degradation	degradation	NOUN
eurjchem-2297	363	22	of	of	ADP
eurjchem-2297	363	23	azo	azo	NOUN
eurjchem-2297	363	24	dyes	dye	NOUN
eurjchem-2297	363	25	:	:	PUNCT
eurjchem-2297	363	26	bacterial	bacterial	ADJ
eurjchem-2297	363	27	potential	potential	NOUN
eurjchem-2297	363	28	for	for	ADP
eurjchem-2297	363	29	bioremediation	bioremediation	NOUN
eurjchem-2297	363	30	.	.	PUNCT
eurjchem-2297	364	1	sustainability	sustainability	NOUN
eurjchem-2297	364	2	2022	2022	NUM
eurjchem-2297	364	3	,	,	PUNCT
eurjchem-2297	364	4	14	14	NUM
eurjchem-2297	364	5	,	,	PUNCT
eurjchem-2297	364	6	1510	1510	NUM
eurjchem-2297	364	7	.	.	PUNCT
eurjchem-2297	365	1	[	[	X
eurjchem-2297	365	2	10	10	NUM
eurjchem-2297	365	3	]	]	PUNCT
eurjchem-2297	365	4	.	.	PUNCT
eurjchem-2297	366	1	liu	liu	PROPN
eurjchem-2297	366	2	,	,	PUNCT
eurjchem-2297	366	3	y.	y.	PROPN
eurjchem-2297	366	4	;	;	PUNCT
eurjchem-2297	366	5	li	li	PROPN
eurjchem-2297	366	6	,	,	PUNCT
eurjchem-2297	366	7	c.	c.	PROPN
eurjchem-2297	366	8	;	;	PUNCT
eurjchem-2297	366	9	bao	bao	PROPN
eurjchem-2297	366	10	,	,	PUNCT
eurjchem-2297	366	11	j.	j.	PROPN
eurjchem-2297	366	12	;	;	PUNCT
eurjchem-2297	366	13	wang	wang	PROPN
eurjchem-2297	366	14	,	,	PUNCT
eurjchem-2297	366	15	x.	x.	PROPN
eurjchem-2297	366	16	;	;	PUNCT
eurjchem-2297	366	17	yu	yu	PROPN
eurjchem-2297	366	18	,	,	PUNCT
eurjchem-2297	366	19	w.	w.	PROPN
eurjchem-2297	366	20	;	;	PUNCT
eurjchem-2297	366	21	shao	shao	PROPN
eurjchem-2297	366	22	,	,	PUNCT
eurjchem-2297	366	23	l.	l.	PROPN
eurjchem-2297	366	24	degradation	degradation	NOUN
eurjchem-2297	366	25	of	of	ADP
eurjchem-2297	366	26	azo	azo	NOUN
eurjchem-2297	366	27	dyes	dye	NOUN
eurjchem-2297	366	28	with	with	ADP
eurjchem-2297	366	29	different	different	ADJ
eurjchem-2297	366	30	functional	functional	ADJ
eurjchem-2297	366	31	groups	group	NOUN
eurjchem-2297	366	32	in	in	ADP
eurjchem-2297	366	33	simulated	simulated	ADJ
eurjchem-2297	366	34	wastewater	wastewater	NOUN
eurjchem-2297	366	35	by	by	ADP
eurjchem-2297	366	36	electrocoagulation	electrocoagulation	NOUN
eurjchem-2297	366	37	.	.	PUNCT
eurjchem-2297	367	1	water	water	NOUN
eurjchem-2297	367	2	(	(	PUNCT
eurjchem-2297	367	3	basel	basel	PROPN
eurjchem-2297	367	4	)	)	PUNCT
eurjchem-2297	367	5	2022	2022	NUM
eurjchem-2297	367	6	,	,	PUNCT
eurjchem-2297	367	7	14	14	NUM
eurjchem-2297	367	8	,	,	PUNCT
eurjchem-2297	367	9	123	123	NUM
eurjchem-2297	367	10	.	.	PUNCT
eurjchem-2297	368	1	[	[	X
eurjchem-2297	368	2	11	11	NUM
eurjchem-2297	368	3	]	]	PUNCT
eurjchem-2297	368	4	.	.	PUNCT
eurjchem-2297	369	1	oukebdane	oukebdane	PROPN
eurjchem-2297	369	2	,	,	PUNCT
eurjchem-2297	369	3	k.	k.	PROPN
eurjchem-2297	369	4	;	;	PUNCT
eurjchem-2297	369	5	necer	necer	PROPN
eurjchem-2297	369	6	,	,	PUNCT
eurjchem-2297	369	7	i.	i.	PROPN
eurjchem-2297	369	8	l.	l.	PROPN
eurjchem-2297	369	9	;	;	PUNCT
eurjchem-2297	369	10	didi	didi	PROPN
eurjchem-2297	369	11	,	,	PUNCT
eurjchem-2297	369	12	m.	m.	NOUN
eurjchem-2297	369	13	a.	a.	PROPN
eurjchem-2297	369	14	binary	binary	PROPN
eurjchem-2297	369	15	comparative	comparative	ADJ
eurjchem-2297	369	16	study	study	NOUN
eurjchem-2297	369	17	adsorption	adsorption	NOUN
eurjchem-2297	369	18	of	of	ADP
eurjchem-2297	369	19	anionic	anionic	ADJ
eurjchem-2297	369	20	and	and	CCONJ
eurjchem-2297	369	21	cationic	cationic	ADJ
eurjchem-2297	369	22	azo	azo	NOUN
eurjchem-2297	369	23	-	-	PUNCT
eurjchem-2297	369	24	dyes	dye	NOUN
eurjchem-2297	369	25	on	on	ADP
eurjchem-2297	369	26	fe3o4	fe3o4	NOUN
eurjchem-2297	369	27	-	-	PUNCT
eurjchem-2297	369	28	bentonite	bentonite	NOUN
eurjchem-2297	369	29	magnetic	magnetic	ADJ
eurjchem-2297	369	30	nanocomposite	nanocomposite	NOUN
eurjchem-2297	369	31	:	:	PUNCT
eurjchem-2297	369	32	kinetics	kinetic	NOUN
eurjchem-2297	369	33	,	,	PUNCT
eurjchem-2297	369	34	equilibrium	equilibrium	NOUN
eurjchem-2297	369	35	,	,	PUNCT
eurjchem-2297	369	36	mechanism	mechanism	NOUN
eurjchem-2297	369	37	and	and	CCONJ
eurjchem-2297	369	38	thermodynamic	thermodynamic	ADJ
eurjchem-2297	369	39	study	study	NOUN
eurjchem-2297	369	40	.	.	PUNCT
eurjchem-2297	370	1	silicon	silicon	NOUN
eurjchem-2297	370	2	2022	2022	NUM
eurjchem-2297	370	3	,	,	PUNCT
eurjchem-2297	370	4	1–14	1–14	PROPN
eurjchem-2297	370	5	.	.	PUNCT
eurjchem-2297	371	1	[	[	X
eurjchem-2297	371	2	12	12	NUM
eurjchem-2297	371	3	]	]	PUNCT
eurjchem-2297	371	4	.	.	PUNCT
eurjchem-2297	372	1	bekhoukh	bekhoukh	PROPN
eurjchem-2297	372	2	,	,	PUNCT
eurjchem-2297	372	3	a.	a.	NOUN
eurjchem-2297	372	4	;	;	PUNCT
eurjchem-2297	372	5	moulefera	moulefera	NOUN
eurjchem-2297	372	6	,	,	PUNCT
eurjchem-2297	372	7	i.	i.	PROPN
eurjchem-2297	372	8	;	;	PUNCT
eurjchem-2297	372	9	zeggai	zeggai	PROPN
eurjchem-2297	372	10	,	,	PUNCT
eurjchem-2297	372	11	f.	f.	PROPN
eurjchem-2297	372	12	z.	z.	PROPN
eurjchem-2297	372	13	;	;	PUNCT
eurjchem-2297	372	14	benyoucef	benyoucef	PROPN
eurjchem-2297	372	15	,	,	PUNCT
eurjchem-2297	372	16	a.	a.	NOUN
eurjchem-2297	372	17	;	;	PUNCT
eurjchem-2297	372	18	bachari	bachari	PROPN
eurjchem-2297	372	19	,	,	PUNCT
eurjchem-2297	372	20	k.	k.	PROPN
eurjchem-2297	372	21	anionic	anionic	PROPN
eurjchem-2297	372	22	methyl	methyl	PROPN
eurjchem-2297	372	23	orange	orange	PROPN
eurjchem-2297	372	24	removal	removal	PROPN
eurjchem-2297	372	25	from	from	ADP
eurjchem-2297	372	26	aqueous	aqueous	ADJ
eurjchem-2297	372	27	solutions	solution	NOUN
eurjchem-2297	372	28	by	by	ADP
eurjchem-2297	372	29	activated	activate	VERB
eurjchem-2297	372	30	carbon	carbon	NOUN
eurjchem-2297	372	31	reinforced	reinforce	VERB
eurjchem-2297	372	32	conducting	conducting	NOUN
eurjchem-2297	372	33	polyaniline	polyaniline	NOUN
eurjchem-2297	372	34	as	as	ADP
eurjchem-2297	372	35	adsorbent	adsorbent	NOUN
eurjchem-2297	372	36	:	:	PUNCT
eurjchem-2297	372	37	synthesis	synthesis	NOUN
eurjchem-2297	372	38	,	,	PUNCT
eurjchem-2297	372	39	characterization	characterization	NOUN
eurjchem-2297	372	40	,	,	PUNCT
eurjchem-2297	372	41	adsorption	adsorption	NOUN
eurjchem-2297	372	42	behavior	behavior	NOUN
eurjchem-2297	372	43	,	,	PUNCT
eurjchem-2297	372	44	regeneration	regeneration	NOUN
eurjchem-2297	372	45	and	and	CCONJ
eurjchem-2297	372	46	kinetics	kinetic	NOUN
eurjchem-2297	372	47	study	study	NOUN
eurjchem-2297	372	48	.	.	PUNCT
eurjchem-2297	373	1	j.	j.	PROPN
eurjchem-2297	373	2	polym	polym	PROPN
eurjchem-2297	373	3	.	.	PUNCT
eurjchem-2297	374	1	environ	environ	X
eurjchem-2297	374	2	.	.	PROPN
eurjchem-2297	374	3	2022	2022	NUM
eurjchem-2297	374	4	,	,	PUNCT
eurjchem-2297	374	5	30	30	NUM
eurjchem-2297	374	6	,	,	PUNCT
eurjchem-2297	374	7	886–895	886–895	NUM
eurjchem-2297	374	8	.	.	PUNCT
eurjchem-2297	375	1	[	[	X
eurjchem-2297	375	2	13	13	NUM
eurjchem-2297	375	3	]	]	PUNCT
eurjchem-2297	375	4	.	.	PUNCT
eurjchem-2297	376	1	materials	material	NOUN
eurjchem-2297	376	2	studio	studio	NOUN
eurjchem-2297	376	3	package	package	NOUN
eurjchem-2297	376	4	,	,	PUNCT
eurjchem-2297	376	5	biovia	biovia	NOUN
eurjchem-2297	376	6	,	,	PUNCT
eurjchem-2297	376	7	san	san	PROPN
eurjchem-2297	376	8	diego	diego	PROPN
eurjchem-2297	376	9	:	:	PUNCT
eurjchem-2297	376	10	dassault	dassault	NOUN
eurjchem-2297	376	11	systemes	systemes	PROPN
eurjchem-2297	376	12	,	,	PUNCT
eurjchem-2297	376	13	usa	usa	PROPN
eurjchem-2297	376	14	,	,	PUNCT
eurjchem-2297	376	15	2017	2017	NUM
eurjchem-2297	376	16	.	.	PUNCT
eurjchem-2297	377	1	https://www.3ds.com/products-services/biovia/products/	https://www.3ds.com/products-services/biovia/products/	NOUN
eurjchem-2297	377	2	molecular	molecular	ADJ
eurjchem-2297	377	3	-	-	PUNCT
eurjchem-2297	377	4	modeling	modeling	NOUN
eurjchem-2297	377	5	-	-	PUNCT
eurjchem-2297	377	6	simulation/	simulation/	NUM
eurjchem-2297	377	7	(	(	PUNCT
eurjchem-2297	377	8	accessed	access	VERB
eurjchem-2297	377	9	july	july	PROPN
eurjchem-2297	377	10	23	23	NUM
eurjchem-2297	377	11	,	,	PUNCT
eurjchem-2297	377	12	2022	2022	NUM
eurjchem-2297	377	13	)	)	PUNCT
eurjchem-2297	377	14	.	.	PUNCT
eurjchem-2297	378	1	[	[	X
eurjchem-2297	378	2	14	14	NUM
eurjchem-2297	378	3	]	]	SYM
eurjchem-2297	378	4	.	.	PUNCT
eurjchem-2297	378	5	delley	delley	PROPN
eurjchem-2297	378	6	,	,	PUNCT
eurjchem-2297	378	7	b.	b.	PROPN
eurjchem-2297	378	8	from	from	ADP
eurjchem-2297	378	9	molecules	molecule	NOUN
eurjchem-2297	378	10	to	to	ADP
eurjchem-2297	378	11	solids	solid	NOUN
eurjchem-2297	378	12	with	with	ADP
eurjchem-2297	378	13	the	the	DET
eurjchem-2297	378	14	dmol3	dmol3	NOUN
eurjchem-2297	378	15	approach	approach	NOUN
eurjchem-2297	378	16	.	.	PUNCT
eurjchem-2297	379	1	j.	j.	PROPN
eurjchem-2297	379	2	chem	chem	PROPN
eurjchem-2297	379	3	.	.	PUNCT
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eurjchem-2297	380	2	.	.	PUNCT
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eurjchem-2297	381	2	,	,	PUNCT
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eurjchem-2297	381	6	.	.	PUNCT
eurjchem-2297	382	1	[	[	X
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eurjchem-2297	382	3	]	]	SYM
eurjchem-2297	382	4	.	.	PUNCT
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eurjchem-2297	383	6	-	-	PUNCT
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eurjchem-2297	385	2	.	.	PUNCT
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eurjchem-2297	386	2	,	,	PUNCT
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eurjchem-2297	386	6	.	.	PUNCT
eurjchem-2297	387	1	[	[	X
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eurjchem-2297	387	3	]	]	PUNCT
eurjchem-2297	387	4	.	.	PUNCT
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eurjchem-2297	390	14	(	(	PUNCT
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eurjchem-2297	390	17	(	(	PUNCT
eurjchem-2297	390	18	2022	2022	NUM
eurjchem-2297	390	19	)	)	PUNCT
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eurjchem-2297	390	21	-	-	SYM
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eurjchem-2297	390	24	–	–	PUNCT
eurjchem-2297	390	25	european	european	ADJ
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eurjchem-2297	390	29	–	–	PUNCT
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eurjchem-2297	390	39	-	-	SYM
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eurjchem-2297	390	42	17	17	NUM
eurjchem-2297	390	43	]	]	PUNCT
eurjchem-2297	390	44	.	.	PUNCT
eurjchem-2297	391	1	kratzer	kratzer	PROPN
eurjchem-2297	391	2	,	,	PUNCT
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eurjchem-2297	391	4	;	;	PUNCT
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eurjchem-2297	391	6	,	,	PUNCT
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eurjchem-2297	391	17	.	.	PUNCT
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eurjchem-2297	392	2	.	.	PUNCT
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eurjchem-2297	392	4	.	.	PUNCT
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eurjchem-2297	393	2	,	,	PUNCT
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eurjchem-2297	393	4	,	,	PUNCT
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eurjchem-2297	393	6	.	.	PUNCT
eurjchem-2297	394	1	[	[	X
eurjchem-2297	394	2	18	18	NUM
eurjchem-2297	394	3	]	]	PUNCT
eurjchem-2297	394	4	.	.	PUNCT
eurjchem-2297	395	1	perdew	perdew	PROPN
eurjchem-2297	395	2	,	,	PUNCT
eurjchem-2297	395	3	j.	j.	PROPN
eurjchem-2297	395	4	p.	p.	PROPN
eurjchem-2297	395	5	;	;	PUNCT
eurjchem-2297	396	1	burke	burke	PROPN
eurjchem-2297	396	2	,	,	PUNCT
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eurjchem-2297	396	4	;	;	PUNCT
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eurjchem-2297	396	6	,	,	PUNCT
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eurjchem-2297	396	13	.	.	PUNCT
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eurjchem-2297	397	2	.	.	PUNCT
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eurjchem-2297	398	4	.	.	PUNCT
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eurjchem-2297	398	6	,	,	PUNCT
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eurjchem-2297	398	10	.	.	PUNCT
eurjchem-2297	399	1	[	[	X
eurjchem-2297	399	2	19	19	NUM
eurjchem-2297	399	3	]	]	PUNCT
eurjchem-2297	399	4	.	.	PUNCT
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eurjchem-2297	400	2	,	,	PUNCT
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eurjchem-2297	400	4	;	;	PUNCT
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eurjchem-2297	400	6	,	,	PUNCT
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eurjchem-2297	401	5	,	,	PUNCT
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eurjchem-2297	401	7	.	.	PUNCT
eurjchem-2297	402	1	[	[	X
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eurjchem-2297	402	3	]	]	PUNCT
eurjchem-2297	402	4	.	.	PUNCT
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eurjchem-2297	403	2	,	,	PUNCT
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eurjchem-2297	403	5	;	;	PUNCT
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eurjchem-2297	404	2	,	,	PUNCT
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eurjchem-2297	404	4	;	;	PUNCT
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eurjchem-2297	404	20	-	-	PUNCT
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eurjchem-2297	404	23	.	.	PUNCT
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eurjchem-2297	405	2	.	.	PUNCT
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eurjchem-2297	408	4	.	.	PUNCT
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eurjchem-2297	411	2	.	.	PUNCT
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eurjchem-2297	415	7	:	:	PUNCT
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eurjchem-2297	415	12	.	.	PUNCT
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eurjchem-2297	416	3	.	.	PUNCT
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eurjchem-2297	417	2	.	.	PUNCT
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eurjchem-2297	418	2	,	,	PUNCT
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eurjchem-2297	418	4	,	,	PUNCT
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eurjchem-2297	418	6	–	–	PUNCT
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eurjchem-2297	418	8	.	.	PUNCT
eurjchem-2297	419	1	[	[	X
eurjchem-2297	419	2	23	23	NUM
eurjchem-2297	419	3	]	]	PUNCT
eurjchem-2297	419	4	.	.	PUNCT
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eurjchem-2297	420	4	;	;	PUNCT
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eurjchem-2297	420	6	-	-	PUNCT
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eurjchem-2297	423	15	j.	j.	PROPN
eurjchem-2297	423	16	r.	r.	PROPN
eurjchem-2297	423	17	the	the	DET
eurjchem-2297	423	18	compass	compass	PROPN
eurjchem-2297	423	19	force	force	NOUN
eurjchem-2297	423	20	field	field	NOUN
eurjchem-2297	423	21	:	:	PUNCT
eurjchem-2297	423	22	parameterization	parameterization	NOUN
eurjchem-2297	423	23	and	and	CCONJ
eurjchem-2297	423	24	validation	validation	NOUN
eurjchem-2297	423	25	for	for	ADP
eurjchem-2297	423	26	phosphazenes	phosphazene	NOUN
eurjchem-2297	423	27	.	.	PUNCT
eurjchem-2297	424	1	comput	comput	NOUN
eurjchem-2297	424	2	.	.	PUNCT
eurjchem-2297	425	1	theor	theor	PROPN
eurjchem-2297	425	2	.	.	PUNCT
eurjchem-2297	426	1	polym	polym	PROPN
eurjchem-2297	426	2	.	.	PUNCT
eurjchem-2297	427	1	sci	sci	PROPN
eurjchem-2297	427	2	.	.	PROPN
eurjchem-2297	427	3	1998	1998	NUM
eurjchem-2297	427	4	,	,	PUNCT
eurjchem-2297	427	5	8	8	NUM
eurjchem-2297	427	6	,	,	PUNCT
eurjchem-2297	427	7	229–246	229–246	NUM
eurjchem-2297	427	8	.	.	PUNCT
eurjchem-2297	428	1	[	[	X
eurjchem-2297	428	2	25	25	NUM
eurjchem-2297	428	3	]	]	PUNCT
eurjchem-2297	428	4	.	.	PUNCT
eurjchem-2297	429	1	boese	boese	PROPN
eurjchem-2297	429	2	,	,	PUNCT
eurjchem-2297	429	3	a.	a.	PROPN
eurjchem-2297	429	4	d.	d.	PROPN
eurjchem-2297	429	5	;	;	PUNCT
eurjchem-2297	429	6	martin	martin	PROPN
eurjchem-2297	429	7	,	,	PUNCT
eurjchem-2297	429	8	j.	j.	PROPN
eurjchem-2297	429	9	m.	m.	PROPN
eurjchem-2297	429	10	l.	l.	PROPN
eurjchem-2297	429	11	development	development	PROPN
eurjchem-2297	429	12	of	of	ADP
eurjchem-2297	429	13	density	density	NOUN
eurjchem-2297	429	14	functionals	functional	NOUN
eurjchem-2297	429	15	for	for	ADP
eurjchem-2297	429	16	thermochemical	thermochemical	ADJ
eurjchem-2297	429	17	kinetics	kinetic	NOUN
eurjchem-2297	429	18	.	.	PUNCT
eurjchem-2297	430	1	j.	j.	PROPN
eurjchem-2297	430	2	chem	chem	PROPN
eurjchem-2297	430	3	.	.	PUNCT
eurjchem-2297	431	1	phys	phy	NOUN
eurjchem-2297	431	2	.	.	PUNCT
eurjchem-2297	432	1	2004	2004	NUM
eurjchem-2297	432	2	,	,	PUNCT
eurjchem-2297	432	3	121	121	NUM
eurjchem-2297	432	4	,	,	PUNCT
eurjchem-2297	432	5	3405–3416	3405–3416	NUM
eurjchem-2297	432	6	.	.	PUNCT
eurjchem-2297	433	1	[	[	X
eurjchem-2297	433	2	26	26	NUM
eurjchem-2297	433	3	]	]	PUNCT
eurjchem-2297	433	4	.	.	PUNCT
eurjchem-2297	433	5	ganzenmüller	ganzenmüller	PROPN
eurjchem-2297	433	6	,	,	PUNCT
eurjchem-2297	433	7	g.	g.	PROPN
eurjchem-2297	433	8	;	;	PUNCT
eurjchem-2297	433	9	berkaïne	berkaïne	ADV
eurjchem-2297	433	10	,	,	PUNCT
eurjchem-2297	433	11	n.	n.	NOUN
eurjchem-2297	433	12	;	;	PUNCT
eurjchem-2297	433	13	fouqueau	fouqueau	ADJ
eurjchem-2297	433	14	,	,	PUNCT
eurjchem-2297	433	15	a.	a.	NOUN
eurjchem-2297	433	16	;	;	PUNCT
eurjchem-2297	433	17	casida	casida	PROPN
eurjchem-2297	433	18	,	,	PUNCT
eurjchem-2297	433	19	m.	m.	PROPN
eurjchem-2297	433	20	e.	e.	PROPN
eurjchem-2297	433	21	;	;	PUNCT
eurjchem-2297	433	22	reiher	reiher	NOUN
eurjchem-2297	433	23	,	,	PUNCT
eurjchem-2297	433	24	m.	m.	NOUN
eurjchem-2297	433	25	comparison	comparison	NOUN
eurjchem-2297	433	26	of	of	ADP
eurjchem-2297	433	27	density	density	NOUN
eurjchem-2297	433	28	functionals	functional	NOUN
eurjchem-2297	433	29	for	for	ADP
eurjchem-2297	433	30	differences	difference	NOUN
eurjchem-2297	433	31	between	between	ADP
eurjchem-2297	433	32	the	the	DET
eurjchem-2297	433	33	high	high	ADJ
eurjchem-2297	433	34	(	(	PUNCT
eurjchem-2297	433	35	5t2	5t2	NUM
eurjchem-2297	433	36	g	g	NOUN
eurjchem-2297	433	37	)	)	PUNCT
eurjchem-2297	433	38	and	and	CCONJ
eurjchem-2297	433	39	low(1a1	low(1a1	PROPN
eurjchem-2297	433	40	g	g	NOUN
eurjchem-2297	433	41	)	)	PUNCT
eurjchem-2297	433	42	spin	spin	NOUN
eurjchem-2297	433	43	states	state	NOUN
eurjchem-2297	433	44	of	of	ADP
eurjchem-2297	433	45	iron(ii	iron(ii	NOUN
eurjchem-2297	433	46	)	)	PUNCT
eurjchem-2297	433	47	compounds	compound	NOUN
eurjchem-2297	433	48	.	.	PUNCT
eurjchem-2297	434	1	iv	iv	X
eurjchem-2297	434	2	.	.	PUNCT
eurjchem-2297	434	3	results	result	NOUN
eurjchem-2297	434	4	for	for	ADP
eurjchem-2297	434	5	the	the	DET
eurjchem-2297	434	6	ferrous	ferrous	ADJ
eurjchem-2297	434	7	complexes	complex	NOUN
eurjchem-2297	434	8	[	[	X
eurjchem-2297	434	9	fe(l)('nhs4	fe(l)('nhs4	PROPN
eurjchem-2297	434	10	’	'	PUNCT
eurjchem-2297	434	11	)	)	PUNCT
eurjchem-2297	434	12	]	]	PUNCT
eurjchem-2297	434	13	.	.	PUNCT
eurjchem-2297	435	1	j.	j.	PROPN
eurjchem-2297	435	2	chem	chem	PROPN
eurjchem-2297	435	3	.	.	PUNCT
eurjchem-2297	436	1	phys	phy	NOUN
eurjchem-2297	436	2	.	.	PUNCT
eurjchem-2297	437	1	2005	2005	NUM
eurjchem-2297	437	2	,	,	PUNCT
eurjchem-2297	437	3	122	122	NUM
eurjchem-2297	437	4	,	,	PUNCT
eurjchem-2297	437	5	234321	234321	NUM
eurjchem-2297	437	6	.	.	PUNCT
eurjchem-2297	438	1	[	[	X
eurjchem-2297	438	2	27	27	NUM
eurjchem-2297	438	3	]	]	PUNCT
eurjchem-2297	438	4	.	.	PUNCT
eurjchem-2297	439	1	borlido	borlido	PROPN
eurjchem-2297	439	2	,	,	PUNCT
eurjchem-2297	439	3	p.	p.	NOUN
eurjchem-2297	439	4	;	;	PUNCT
eurjchem-2297	439	5	aull	aull	NOUN
eurjchem-2297	439	6	,	,	PUNCT
eurjchem-2297	439	7	t.	t.	PROPN
eurjchem-2297	439	8	;	;	PUNCT
eurjchem-2297	439	9	huran	huran	NOUN
eurjchem-2297	439	10	,	,	PUNCT
eurjchem-2297	439	11	a.	a.	PROPN
eurjchem-2297	439	12	w.	w.	PROPN
eurjchem-2297	439	13	;	;	PUNCT
eurjchem-2297	439	14	tran	tran	PROPN
eurjchem-2297	439	15	,	,	PUNCT
eurjchem-2297	439	16	f.	f.	PROPN
eurjchem-2297	439	17	;	;	PUNCT
eurjchem-2297	439	18	marques	marques	PROPN
eurjchem-2297	439	19	,	,	PUNCT
eurjchem-2297	439	20	m.	m.	PROPN
eurjchem-2297	439	21	a.	a.	PROPN
eurjchem-2297	439	22	l.	l.	PROPN
eurjchem-2297	439	23	;	;	PUNCT
eurjchem-2297	439	24	botti	botti	PROPN
eurjchem-2297	439	25	,	,	PUNCT
eurjchem-2297	439	26	s.	s.	PROPN
eurjchem-2297	439	27	large	large	ADJ
eurjchem-2297	439	28	-	-	PUNCT
eurjchem-2297	439	29	scale	scale	NOUN
eurjchem-2297	439	30	benchmark	benchmark	NOUN
eurjchem-2297	439	31	of	of	ADP
eurjchem-2297	439	32	exchange	exchange	NOUN
eurjchem-2297	439	33	-	-	PUNCT
eurjchem-2297	439	34	correlation	correlation	NOUN
eurjchem-2297	439	35	functionals	functional	NOUN
eurjchem-2297	439	36	for	for	ADP
eurjchem-2297	439	37	the	the	DET
eurjchem-2297	439	38	determination	determination	NOUN
eurjchem-2297	439	39	of	of	ADP
eurjchem-2297	439	40	electronic	electronic	ADJ
eurjchem-2297	439	41	band	band	NOUN
eurjchem-2297	439	42	gaps	gap	NOUN
eurjchem-2297	439	43	of	of	ADP
eurjchem-2297	439	44	solids	solid	NOUN
eurjchem-2297	439	45	.	.	PUNCT
eurjchem-2297	440	1	j.	j.	PROPN
eurjchem-2297	440	2	chem	chem	PROPN
eurjchem-2297	440	3	.	.	PUNCT
eurjchem-2297	441	1	theory	theory	NOUN
eurjchem-2297	441	2	comput	comput	NOUN
eurjchem-2297	441	3	.	.	PUNCT
eurjchem-2297	442	1	2019	2019	NUM
eurjchem-2297	442	2	,	,	PUNCT
eurjchem-2297	442	3	15	15	NUM
eurjchem-2297	442	4	,	,	PUNCT
eurjchem-2297	442	5	5069–5079	5069–5079	NUM
eurjchem-2297	442	6	.	.	PUNCT
eurjchem-2297	443	1	[	[	X
eurjchem-2297	443	2	28	28	NUM
eurjchem-2297	443	3	]	]	PUNCT
eurjchem-2297	443	4	.	.	PUNCT
eurjchem-2297	444	1	mkpenie	mkpenie	PROPN
eurjchem-2297	444	2	,	,	PUNCT
eurjchem-2297	444	3	v.	v.	PROPN
eurjchem-2297	444	4	;	;	PUNCT
eurjchem-2297	444	5	abakedi	abakedi	VERB
eurjchem-2297	444	6	,	,	PUNCT
eurjchem-2297	444	7	o.	o.	PROPN
eurjchem-2297	444	8	silicon	silicon	PROPN
eurjchem-2297	444	9	halide	halide	PROPN
eurjchem-2297	444	10	perovskite	perovskite	NOUN
eurjchem-2297	444	11	for	for	ADP
eurjchem-2297	444	12	efficient	efficient	ADJ
eurjchem-2297	444	13	sunlight	sunlight	NOUN
eurjchem-2297	444	14	harvesting	harvesting	NOUN
eurjchem-2297	444	15	in	in	ADP
eurjchem-2297	444	16	solar	solar	ADJ
eurjchem-2297	444	17	cells	cell	NOUN
eurjchem-2297	444	18	:	:	PUNCT
eurjchem-2297	444	19	insights	insight	NOUN
eurjchem-2297	444	20	from	from	ADP
eurjchem-2297	444	21	first	first	ADJ
eurjchem-2297	444	22	-	-	PUNCT
eurjchem-2297	444	23	principles	principle	NOUN
eurjchem-2297	444	24	.	.	PUNCT
eurjchem-2297	445	1	j.	j.	PROPN
eurjchem-2297	445	2	appl	appl	PROPN
eurjchem-2297	445	3	.	.	PUNCT
eurjchem-2297	446	1	sci	sci	PROPN
eurjchem-2297	446	2	.	.	PROPN
eurjchem-2297	446	3	technol	technol	PROPN
eurjchem-2297	446	4	.	.	PROPN
eurjchem-2297	446	5	2018	2018	NUM
eurjchem-2297	446	6	,	,	PUNCT
eurjchem-2297	446	7	10	10	NUM
eurjchem-2297	446	8	,	,	PUNCT
eurjchem-2297	446	9	78	78	NUM
eurjchem-2297	446	10	-	-	SYM
eurjchem-2297	446	11	85	85	NUM
eurjchem-2297	446	12	http://wojast.org/wp-content/uploads/	http://wojast.org/wp-content/uploads/	ADJ
eurjchem-2297	446	13	vol10	vol10	NOUN
eurjchem-2297	446	14	-	-	PUNCT
eurjchem-2297	446	15	1/78_85_mkpenie	1/78_85_mkpenie	NUM
eurjchem-2297	446	16	-	-	PUNCT
eurjchem-2297	446	17	et	et	NOUN
eurjchem-2297	446	18	-	-	PUNCT
eurjchem-2297	446	19	al.pdf	al.pdf	PROPN
eurjchem-2297	446	20	.	.	PUNCT
eurjchem-2297	447	1	[	[	X
eurjchem-2297	447	2	29	29	NUM
eurjchem-2297	447	3	]	]	PUNCT
eurjchem-2297	447	4	.	.	PUNCT
eurjchem-2297	447	5	owolabi	owolabi	NOUN
eurjchem-2297	447	6	,	,	PUNCT
eurjchem-2297	447	7	j.	j.	PROPN
eurjchem-2297	447	8	a.	a.	PROPN
eurjchem-2297	447	9	;	;	PUNCT
eurjchem-2297	447	10	onimisi	onimisi	NUM
eurjchem-2297	447	11	,	,	PUNCT
eurjchem-2297	447	12	m.	m.	NOUN
eurjchem-2297	447	13	y.	y.	PROPN
eurjchem-2297	447	14	;	;	PUNCT
eurjchem-2297	447	15	abdu	abdu	PROPN
eurjchem-2297	447	16	,	,	PUNCT
eurjchem-2297	447	17	s.	s.	PROPN
eurjchem-2297	447	18	g.	g.	PROPN
eurjchem-2297	447	19	;	;	PUNCT
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eurjchem-2297	447	21	,	,	PUNCT
eurjchem-2297	447	22	g.	g.	PROPN
eurjchem-2297	447	23	o.	o.	PROPN
eurjchem-2297	447	24	determination	determination	NOUN
eurjchem-2297	447	25	of	of	ADP
eurjchem-2297	447	26	band	band	NOUN
eurjchem-2297	447	27	structure	structure	NOUN
eurjchem-2297	447	28	of	of	ADP
eurjchem-2297	447	29	gallium	gallium	NOUN
eurjchem-2297	447	30	-	-	PUNCT
eurjchem-2297	447	31	arsenide	arsenide	NOUN
eurjchem-2297	447	32	and	and	CCONJ
eurjchem-2297	447	33	aluminiumarsenide	aluminiumarsenide	ADV
eurjchem-2297	447	34	using	use	VERB
eurjchem-2297	447	35	density	density	NOUN
eurjchem-2297	447	36	functional	functional	ADJ
eurjchem-2297	447	37	theory	theory	NOUN
eurjchem-2297	447	38	.	.	PUNCT
eurjchem-2297	448	1	comput	comput	NOUN
eurjchem-2297	448	2	.	.	PUNCT
eurjchem-2297	449	1	chem	chem	NOUN
eurjchem-2297	449	2	.	.	PUNCT
eurjchem-2297	450	1	2016	2016	NUM
eurjchem-2297	450	2	,	,	PUNCT
eurjchem-2297	450	3	04	04	NUM
eurjchem-2297	450	4	,	,	PUNCT
eurjchem-2297	450	5	73	73	NUM
eurjchem-2297	450	6	–	–	PUNCT
eurjchem-2297	450	7	82	82	NUM
eurjchem-2297	450	8	.	.	PUNCT
eurjchem-2297	451	1	[	[	X
eurjchem-2297	451	2	30	30	NUM
eurjchem-2297	451	3	]	]	PUNCT
eurjchem-2297	451	4	.	.	PUNCT
eurjchem-2297	452	1	makuła	makuła	PROPN
eurjchem-2297	452	2	,	,	PUNCT
eurjchem-2297	452	3	p.	p.	NOUN
eurjchem-2297	452	4	;	;	PUNCT
eurjchem-2297	452	5	pacia	pacia	NOUN
eurjchem-2297	452	6	,	,	PUNCT
eurjchem-2297	452	7	m.	m.	NOUN
eurjchem-2297	452	8	;	;	PUNCT
eurjchem-2297	452	9	macyk	macyk	VERB
eurjchem-2297	452	10	,	,	PUNCT
eurjchem-2297	452	11	w.	w.	PROPN
eurjchem-2297	452	12	how	how	SCONJ
eurjchem-2297	452	13	to	to	PART
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eurjchem-2297	452	15	determine	determine	VERB
eurjchem-2297	452	16	the	the	DET
eurjchem-2297	452	17	band	band	NOUN
eurjchem-2297	452	18	gap	gap	NOUN
eurjchem-2297	452	19	energy	energy	NOUN
eurjchem-2297	452	20	of	of	ADP
eurjchem-2297	452	21	modified	modified	ADJ
eurjchem-2297	452	22	semiconductor	semiconductor	NOUN
eurjchem-2297	452	23	photocatalysts	photocatalyst	NOUN
eurjchem-2297	452	24	based	base	VERB
eurjchem-2297	452	25	on	on	ADP
eurjchem-2297	452	26	uvvis	uvvis	PROPN
eurjchem-2297	452	27	spectra	spectra	PROPN
eurjchem-2297	452	28	.	.	PUNCT
eurjchem-2297	453	1	j.	j.	PROPN
eurjchem-2297	453	2	phys	phys	PROPN
eurjchem-2297	453	3	.	.	PUNCT
eurjchem-2297	454	1	chem	chem	PROPN
eurjchem-2297	454	2	.	.	PUNCT
eurjchem-2297	455	1	lett	lett	PROPN
eurjchem-2297	455	2	.	.	PROPN
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eurjchem-2297	456	2	,	,	PUNCT
eurjchem-2297	456	3	9	9	NUM
eurjchem-2297	456	4	,	,	PUNCT
eurjchem-2297	456	5	6814–6817	6814–6817	NUM
eurjchem-2297	456	6	.	.	PUNCT
eurjchem-2297	457	1	[	[	X
eurjchem-2297	457	2	31	31	NUM
eurjchem-2297	457	3	]	]	PUNCT
eurjchem-2297	457	4	.	.	PUNCT
eurjchem-2297	457	5	ibrahim	ibrahim	PROPN
eurjchem-2297	457	6	,	,	PUNCT
eurjchem-2297	457	7	m.	m.	NOUN
eurjchem-2297	457	8	m.	m.	NOUN
eurjchem-2297	457	9	;	;	PUNCT
eurjchem-2297	457	10	sani	sani	PROPN
eurjchem-2297	457	11	,	,	PUNCT
eurjchem-2297	457	12	h.	h.	PROPN
eurjchem-2297	457	13	r.	r.	PROPN
eurjchem-2297	457	14	;	;	PUNCT
eurjchem-2297	457	15	yahuza	yahuza	PROPN
eurjchem-2297	457	16	,	,	PUNCT
eurjchem-2297	457	17	k.	k.	PROPN
eurjchem-2297	457	18	m.	m.	PROPN
eurjchem-2297	457	19	;	;	PUNCT
eurjchem-2297	457	20	yusuf	yusuf	PROPN
eurjchem-2297	457	21	,	,	PUNCT
eurjchem-2297	457	22	a.	a.	PROPN
eurjchem-2297	457	23	h.	h.	PROPN
eurjchem-2297	457	24	;	;	PUNCT
eurjchem-2297	457	25	bungudu	bungudu	PROPN
eurjchem-2297	457	26	,	,	PUNCT
eurjchem-2297	457	27	a.	a.	PROPN
eurjchem-2297	457	28	b.	b.	PROPN
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eurjchem-2297	457	34	of	of	ADP
eurjchem-2297	457	35	caffeine	caffeine	NOUN
eurjchem-2297	457	36	photocatalytic	photocatalytic	ADJ
eurjchem-2297	457	37	degradation	degradation	NOUN
eurjchem-2297	457	38	using	use	VERB
eurjchem-2297	457	39	visible	visible	ADJ
eurjchem-2297	457	40	light	light	NOUN
eurjchem-2297	457	41	responsive	responsive	ADJ
eurjchem-2297	457	42	perovskite	perovskite	NOUN
eurjchem-2297	457	43	structured	structured	ADJ
eurjchem-2297	457	44	lamno3	lamno3	NOUN
eurjchem-2297	457	45	.	.	PUNCT
eurjchem-2297	458	1	eur	eur	PROPN
eurjchem-2297	458	2	.	.	PUNCT
eurjchem-2297	459	1	j.	j.	PROPN
eurjchem-2297	459	2	chem	chem	PROPN
eurjchem-2297	459	3	.	.	PUNCT
eurjchem-2297	460	1	2021	2021	NUM
eurjchem-2297	460	2	,	,	PUNCT
eurjchem-2297	460	3	12	12	NUM
eurjchem-2297	460	4	,	,	PUNCT
eurjchem-2297	460	5	289–298	289–298	NUM
eurjchem-2297	460	6	.	.	PUNCT
eurjchem-2297	461	1	[	[	X
eurjchem-2297	461	2	32	32	NUM
eurjchem-2297	461	3	]	]	PUNCT
eurjchem-2297	461	4	.	.	PUNCT
eurjchem-2297	462	1	saravana	saravana	PROPN
eurjchem-2297	462	2	,	,	PUNCT
eurjchem-2297	462	3	k.	k.	PROPN
eurjchem-2297	462	4	j.	j.	PROPN
eurjchem-2297	462	5	;	;	PUNCT
eurjchem-2297	462	6	john	john	PROPN
eurjchem-2297	462	7	,	,	PUNCT
eurjchem-2297	462	8	v.	v.	PROPN
eurjchem-2297	462	9	s.	s.	PROPN
eurjchem-2297	462	10	;	;	PUNCT
eurjchem-2297	462	11	suja	suja	PROPN
eurjchem-2297	462	12	,	,	PUNCT
eurjchem-2297	462	13	p.	p.	NOUN
eurjchem-2297	462	14	;	;	PUNCT
eurjchem-2297	462	15	rajini	rajini	NOUN
eurjchem-2297	462	16	,	,	PUNCT
eurjchem-2297	462	17	p.	p.	NOUN
eurjchem-2297	462	18	optical	optical	ADJ
eurjchem-2297	462	19	and	and	CCONJ
eurjchem-2297	462	20	mechnical	mechnical	ADJ
eurjchem-2297	462	21	studies	study	NOUN
eurjchem-2297	462	22	of	of	ADP
eurjchem-2297	462	23	potassium	potassium	NOUN
eurjchem-2297	462	24	nitrate	nitrate	NOUN
eurjchem-2297	462	25	(	(	PUNCT
eurjchem-2297	462	26	kno3	kno3	PROPN
eurjchem-2297	462	27	)	)	PUNCT
eurjchem-2297	462	28	single	single	ADJ
eurjchem-2297	462	29	crystal	crystal	NOUN
eurjchem-2297	462	30	.	.	PUNCT
eurjchem-2297	463	1	journal	journal	NOUN
eurjchem-2297	463	2	of	of	ADP
eurjchem-2297	463	3	emerging	emerge	VERB
eurjchem-2297	463	4	technologies	technology	NOUN
eurjchem-2297	463	5	and	and	CCONJ
eurjchem-2297	463	6	innovative	innovative	ADJ
eurjchem-2297	463	7	research	research	NOUN
eurjchem-2297	463	8	2019	2019	NUM
eurjchem-2297	463	9	,	,	PUNCT
eurjchem-2297	463	10	6	6	NUM
eurjchem-2297	463	11	,	,	PUNCT
eurjchem-2297	463	12	549	549	NUM
eurjchem-2297	463	13	-	-	SYM
eurjchem-2297	463	14	556	556	NUM
eurjchem-2297	463	15	https://www.jetir.org/papers/jetir1901468.pdf	https://www.jetir.org/papers/jetir1901468.pdf	NOUN
eurjchem-2297	463	16	.	.	PUNCT
eurjchem-2297	464	1	[	[	X
eurjchem-2297	464	2	33	33	NUM
eurjchem-2297	464	3	]	]	PUNCT
eurjchem-2297	464	4	.	.	PUNCT
eurjchem-2297	465	1	chen	chen	PROPN
eurjchem-2297	465	2	,	,	PUNCT
eurjchem-2297	465	3	x.	x.	PROPN
eurjchem-2297	465	4	;	;	PUNCT
eurjchem-2297	465	5	shen	shen	PROPN
eurjchem-2297	465	6	,	,	PUNCT
eurjchem-2297	465	7	s.	s.	PROPN
eurjchem-2297	465	8	;	;	PUNCT
eurjchem-2297	465	9	guo	guo	PROPN
eurjchem-2297	465	10	,	,	PUNCT
eurjchem-2297	465	11	l.	l.	PROPN
eurjchem-2297	465	12	;	;	PUNCT
eurjchem-2297	465	13	mao	mao	PROPN
eurjchem-2297	465	14	,	,	PUNCT
eurjchem-2297	465	15	s.	s.	PROPN
eurjchem-2297	465	16	s.	s.	PROPN
eurjchem-2297	465	17	semiconductor	semiconductor	PROPN
eurjchem-2297	465	18	-	-	PUNCT
eurjchem-2297	465	19	based	base	VERB
eurjchem-2297	465	20	photocatalytic	photocatalytic	ADJ
eurjchem-2297	465	21	hydrogen	hydrogen	NOUN
eurjchem-2297	465	22	generation	generation	NOUN
eurjchem-2297	465	23	.	.	PUNCT
eurjchem-2297	466	1	chem	chem	NOUN
eurjchem-2297	466	2	.	.	PUNCT
eurjchem-2297	467	1	rev	rev	PROPN
eurjchem-2297	467	2	.	.	PROPN
eurjchem-2297	467	3	2010	2010	NUM
eurjchem-2297	467	4	,	,	PUNCT
eurjchem-2297	467	5	110	110	NUM
eurjchem-2297	467	6	,	,	PUNCT
eurjchem-2297	467	7	6503	6503	NUM
eurjchem-2297	467	8	–	–	PUNCT
eurjchem-2297	467	9	6570	6570	NUM
eurjchem-2297	467	10	.	.	PUNCT
eurjchem-2297	468	1	[	[	X
eurjchem-2297	468	2	34	34	NUM
eurjchem-2297	468	3	]	]	PUNCT
eurjchem-2297	468	4	.	.	PUNCT
eurjchem-2297	468	5	andriyevsky	andriyevsky	PROPN
eurjchem-2297	468	6	,	,	PUNCT
eurjchem-2297	468	7	b.	b.	PROPN
eurjchem-2297	468	8	;	;	PUNCT
eurjchem-2297	468	9	ciepluch	ciepluch	ADJ
eurjchem-2297	468	10	-	-	PUNCT
eurjchem-2297	468	11	trojanek	trojanek	ADJ
eurjchem-2297	468	12	,	,	PUNCT
eurjchem-2297	468	13	w.	w.	NOUN
eurjchem-2297	468	14	;	;	PUNCT
eurjchem-2297	468	15	romanyuk	romanyuk	NOUN
eurjchem-2297	468	16	,	,	PUNCT
eurjchem-2297	468	17	m.	m.	NOUN
eurjchem-2297	468	18	;	;	PUNCT
eurjchem-2297	468	19	patryn	patryn	PROPN
eurjchem-2297	468	20	,	,	PUNCT
eurjchem-2297	468	21	a.	a.	NOUN
eurjchem-2297	468	22	;	;	PUNCT
eurjchem-2297	468	23	jaskólski	jaskólski	NOUN
eurjchem-2297	468	24	,	,	PUNCT
eurjchem-2297	468	25	m.	m.	NOUN
eurjchem-2297	468	26	band	band	NOUN
eurjchem-2297	468	27	structure	structure	NOUN
eurjchem-2297	468	28	and	and	CCONJ
eurjchem-2297	468	29	optical	optical	ADJ
eurjchem-2297	468	30	properties	property	NOUN
eurjchem-2297	468	31	of	of	ADP
eurjchem-2297	468	32	diglycine	diglycine	ADJ
eurjchem-2297	468	33	nitrate	nitrate	NOUN
eurjchem-2297	468	34	crystal	crystal	NOUN
eurjchem-2297	468	35	.	.	PUNCT
eurjchem-2297	469	1	physica	physica	PROPN
eurjchem-2297	469	2	b	b	PROPN
eurjchem-2297	469	3	condens	conden	NOUN
eurjchem-2297	469	4	.	.	PUNCT
eurjchem-2297	470	1	matter	matter	NOUN
eurjchem-2297	470	2	2005	2005	NUM
eurjchem-2297	470	3	,	,	PUNCT
eurjchem-2297	470	4	364	364	NUM
eurjchem-2297	470	5	,	,	PUNCT
eurjchem-2297	470	6	78–84	78–84	NOUN
eurjchem-2297	470	7	.	.	PUNCT
eurjchem-2297	471	1	[	[	X
eurjchem-2297	471	2	35	35	NUM
eurjchem-2297	471	3	]	]	SYM
eurjchem-2297	471	4	.	.	PUNCT
eurjchem-2297	471	5	cui	cui	PROPN
eurjchem-2297	471	6	,	,	PUNCT
eurjchem-2297	471	7	d.	d.	PROPN
eurjchem-2297	471	8	;	;	PUNCT
eurjchem-2297	471	9	wang	wang	PROPN
eurjchem-2297	471	10	,	,	PUNCT
eurjchem-2297	471	11	l.	l.	PROPN
eurjchem-2297	471	12	;	;	PUNCT
eurjchem-2297	471	13	du	du	PROPN
eurjchem-2297	471	14	,	,	PUNCT
eurjchem-2297	471	15	y.	y.	PROPN
eurjchem-2297	471	16	;	;	PUNCT
eurjchem-2297	471	17	hao	hao	PROPN
eurjchem-2297	471	18	,	,	PUNCT
eurjchem-2297	471	19	w.	w.	PROPN
eurjchem-2297	471	20	;	;	PUNCT
eurjchem-2297	471	21	chen	chen	PROPN
eurjchem-2297	471	22	,	,	PUNCT
eurjchem-2297	471	23	j.	j.	PROPN
eurjchem-2297	471	24	photocatalytic	photocatalytic	ADJ
eurjchem-2297	471	25	reduction	reduction	NOUN
eurjchem-2297	471	26	on	on	ADP
eurjchem-2297	471	27	bismuth	bismuth	NOUN
eurjchem-2297	471	28	-	-	PUNCT
eurjchem-2297	471	29	based	base	VERB
eurjchem-2297	471	30	p	p	NOUN
eurjchem-2297	471	31	-	-	PUNCT
eurjchem-2297	471	32	block	block	NOUN
eurjchem-2297	471	33	semiconductors	semiconductor	NOUN
eurjchem-2297	471	34	.	.	PUNCT
eurjchem-2297	472	1	acs	acs	PROPN
eurjchem-2297	472	2	sustain	sustain	VERB
eurjchem-2297	472	3	.	.	PUNCT
eurjchem-2297	473	1	chem	chem	NOUN
eurjchem-2297	473	2	.	.	PUNCT
eurjchem-2297	474	1	eng	eng	PROPN
eurjchem-2297	474	2	.	.	PROPN
eurjchem-2297	474	3	2018	2018	NUM
eurjchem-2297	474	4	,	,	PUNCT
eurjchem-2297	474	5	6	6	NUM
eurjchem-2297	474	6	,	,	PUNCT
eurjchem-2297	474	7	15936–15953	15936–15953	NUM
eurjchem-2297	474	8	.	.	PUNCT
eurjchem-2297	475	1	[	[	X
eurjchem-2297	475	2	36	36	NUM
eurjchem-2297	475	3	]	]	PUNCT
eurjchem-2297	475	4	.	.	PUNCT
eurjchem-2297	476	1	huang	huang	PROPN
eurjchem-2297	476	2	,	,	PUNCT
eurjchem-2297	476	3	h.	h.	PROPN
eurjchem-2297	476	4	;	;	PUNCT
eurjchem-2297	476	5	he	he	PRON
eurjchem-2297	476	6	,	,	PUNCT
eurjchem-2297	476	7	y.	y.	PROPN
eurjchem-2297	476	8	;	;	PUNCT
eurjchem-2297	476	9	li	li	PROPN
eurjchem-2297	476	10	,	,	PUNCT
eurjchem-2297	476	11	x.	x.	PROPN
eurjchem-2297	476	12	;	;	PUNCT
eurjchem-2297	476	13	li	li	PROPN
eurjchem-2297	476	14	,	,	PUNCT
eurjchem-2297	476	15	m.	m.	NOUN
eurjchem-2297	476	16	;	;	PUNCT
eurjchem-2297	476	17	zeng	zeng	PROPN
eurjchem-2297	476	18	,	,	PUNCT
eurjchem-2297	476	19	c.	c.	PROPN
eurjchem-2297	476	20	;	;	PUNCT
eurjchem-2297	476	21	dong	dong	PROPN
eurjchem-2297	476	22	,	,	PUNCT
eurjchem-2297	476	23	f.	f.	PROPN
eurjchem-2297	476	24	;	;	PUNCT
eurjchem-2297	476	25	du	du	PROPN
eurjchem-2297	476	26	,	,	PUNCT
eurjchem-2297	476	27	x.	x.	PROPN
eurjchem-2297	476	28	;	;	PUNCT
eurjchem-2297	476	29	zhang	zhang	PROPN
eurjchem-2297	476	30	,	,	PUNCT
eurjchem-2297	476	31	t.	t.	PROPN
eurjchem-2297	476	32	;	;	PUNCT
eurjchem-2297	476	33	zhang	zhang	PROPN
eurjchem-2297	476	34	,	,	PUNCT
eurjchem-2297	476	35	y.	y.	PROPN
eurjchem-2297	476	36	bi2o2(oh)(no3	bi2o2(oh)(no3	PROPN
eurjchem-2297	476	37	)	)	PUNCT
eurjchem-2297	476	38	as	as	ADP
eurjchem-2297	476	39	a	a	DET
eurjchem-2297	476	40	desirable	desirable	ADJ
eurjchem-2297	476	41	[	[	PUNCT
eurjchem-2297	476	42	bi2o2]2+layered	bi2o2]2+layered	ADJ
eurjchem-2297	476	43	photocatalyst	photocatalyst	NOUN
eurjchem-2297	476	44	:	:	PUNCT
eurjchem-2297	476	45	strong	strong	ADJ
eurjchem-2297	476	46	intrinsic	intrinsic	ADJ
eurjchem-2297	476	47	polarity	polarity	NOUN
eurjchem-2297	476	48	,	,	PUNCT
eurjchem-2297	476	49	rational	rational	ADJ
eurjchem-2297	476	50	band	band	NOUN
eurjchem-2297	476	51	structure	structure	NOUN
eurjchem-2297	476	52	and	and	CCONJ
eurjchem-2297	476	53	001	001	NUM
eurjchem-2297	476	54	active	active	ADJ
eurjchem-2297	476	55	facets	facet	NOUN
eurjchem-2297	476	56	co	co	ADJ
eurjchem-2297	476	57	-	-	ADJ
eurjchem-2297	476	58	beneficial	beneficial	ADJ
eurjchem-2297	476	59	for	for	ADP
eurjchem-2297	476	60	robust	robust	ADJ
eurjchem-2297	476	61	photooxidation	photooxidation	NOUN
eurjchem-2297	476	62	capability	capability	NOUN
eurjchem-2297	476	63	.	.	PUNCT
eurjchem-2297	477	1	j.	j.	PROPN
eurjchem-2297	477	2	mater	mater	PROPN
eurjchem-2297	477	3	.	.	PUNCT
eurjchem-2297	477	4	chem	chem	PROPN
eurjchem-2297	477	5	.	.	PUNCT
eurjchem-2297	478	1	a	a	DET
eurjchem-2297	478	2	mater	mater	NOUN
eurjchem-2297	478	3	.	.	PUNCT
eurjchem-2297	479	1	energy	energy	NOUN
eurjchem-2297	479	2	sustain	sustain	NOUN
eurjchem-2297	479	3	.	.	PUNCT
eurjchem-2297	480	1	2015	2015	NUM
eurjchem-2297	480	2	,	,	PUNCT
eurjchem-2297	480	3	3	3	NUM
eurjchem-2297	480	4	,	,	PUNCT
eurjchem-2297	480	5	24547–24556	24547–24556	NUM
eurjchem-2297	480	6	.	.	PUNCT
eurjchem-2297	481	1	[	[	X
eurjchem-2297	481	2	37	37	NUM
eurjchem-2297	481	3	]	]	PUNCT
eurjchem-2297	481	4	.	.	PUNCT
eurjchem-2297	482	1	kalaycı	kalaycı	PROPN
eurjchem-2297	482	2	,	,	PUNCT
eurjchem-2297	482	3	t.	t.	PROPN
eurjchem-2297	482	4	;	;	PUNCT
eurjchem-2297	482	5	k.	k.	PROPN
eurjchem-2297	482	6	kınaytürk	kınaytürk	PROPN
eurjchem-2297	482	7	,	,	PUNCT
eurjchem-2297	482	8	n.	n.	PROPN
eurjchem-2297	482	9	;	;	PUNCT
eurjchem-2297	482	10	tunalı	tunalı	NOUN
eurjchem-2297	482	11	,	,	PUNCT
eurjchem-2297	482	12	b.	b.	PROPN
eurjchem-2297	482	13	experimental	experimental	ADJ
eurjchem-2297	482	14	and	and	CCONJ
eurjchem-2297	482	15	theoretical	theoretical	ADJ
eurjchem-2297	482	16	investigations	investigation	NOUN
eurjchem-2297	482	17	(	(	PUNCT
eurjchem-2297	482	18	ftir	ftir	X
eurjchem-2297	482	19	,	,	PUNCT
eurjchem-2297	482	20	uv	uv	NOUN
eurjchem-2297	482	21	-	-	PUNCT
eurjchem-2297	482	22	vis	vis	X
eurjchem-2297	482	23	spectroscopy	spectroscopy	NOUN
eurjchem-2297	482	24	,	,	PUNCT
eurjchem-2297	482	25	homo	homo	NOUN
eurjchem-2297	482	26	-	-	PUNCT
eurjchem-2297	482	27	lumo	lumo	NOUN
eurjchem-2297	482	28	,	,	PUNCT
eurjchem-2297	482	29	nlo	nlo	PROPN
eurjchem-2297	482	30	and	and	CCONJ
eurjchem-2297	482	31	mep	mep	PROPN
eurjchem-2297	482	32	analysis	analysis	NOUN
eurjchem-2297	482	33	)	)	PUNCT
eurjchem-2297	482	34	of	of	ADP
eurjchem-2297	482	35	aminothiophenol	aminothiophenol	NOUN
eurjchem-2297	482	36	isomers	isomer	NOUN
eurjchem-2297	482	37	.	.	PUNCT
eurjchem-2297	483	1	bull	bull	NOUN
eurjchem-2297	483	2	.	.	PUNCT
eurjchem-2297	484	1	chem	chem	PROPN
eurjchem-2297	484	2	.	.	PUNCT
eurjchem-2297	485	1	soc	soc	PROPN
eurjchem-2297	485	2	.	.	PUNCT
eurjchem-2297	486	1	ethiop	ethiop	NOUN
eurjchem-2297	486	2	.	.	PUNCT
eurjchem-2297	486	3	2022	2022	NUM
eurjchem-2297	486	4	,	,	PUNCT
eurjchem-2297	486	5	35	35	NUM
eurjchem-2297	486	6	,	,	PUNCT
eurjchem-2297	486	7	601–614	601–614	NUM
eurjchem-2297	486	8	.	.	PUNCT
eurjchem-2297	487	1	[	[	X
eurjchem-2297	487	2	38	38	NUM
eurjchem-2297	487	3	]	]	PUNCT
eurjchem-2297	487	4	.	.	PUNCT
eurjchem-2297	487	5	miar	miar	NOUN
eurjchem-2297	487	6	,	,	PUNCT
eurjchem-2297	487	7	m.	m.	NOUN
eurjchem-2297	487	8	;	;	PUNCT
eurjchem-2297	487	9	shiroudi	shiroudi	ADJ
eurjchem-2297	487	10	,	,	PUNCT
eurjchem-2297	487	11	a.	a.	NOUN
eurjchem-2297	487	12	;	;	PUNCT
eurjchem-2297	487	13	pourshamsian	pourshamsian	ADJ
eurjchem-2297	487	14	,	,	PUNCT
eurjchem-2297	487	15	k.	k.	PROPN
eurjchem-2297	487	16	;	;	PUNCT
eurjchem-2297	487	17	oliaey	oliaey	PROPN
eurjchem-2297	487	18	,	,	PUNCT
eurjchem-2297	487	19	a.	a.	PROPN
eurjchem-2297	487	20	r.	r.	PROPN
eurjchem-2297	487	21	;	;	PUNCT
eurjchem-2297	487	22	hatamjafari	hatamjafari	PROPN
eurjchem-2297	487	23	,	,	PUNCT
eurjchem-2297	487	24	f.	f.	PROPN
eurjchem-2297	487	25	theoretical	theoretical	ADJ
eurjchem-2297	487	26	investigations	investigation	NOUN
eurjchem-2297	487	27	on	on	ADP
eurjchem-2297	487	28	the	the	DET
eurjchem-2297	487	29	homo	homo	NOUN
eurjchem-2297	487	30	–	–	PUNCT
eurjchem-2297	487	31	lumo	lumo	NOUN
eurjchem-2297	487	32	gap	gap	NOUN
eurjchem-2297	487	33	and	and	CCONJ
eurjchem-2297	487	34	global	global	ADJ
eurjchem-2297	487	35	reactivity	reactivity	NOUN
eurjchem-2297	487	36	descriptor	descriptor	NOUN
eurjchem-2297	487	37	studies	study	NOUN
eurjchem-2297	487	38	,	,	PUNCT
eurjchem-2297	487	39	natural	natural	ADJ
eurjchem-2297	487	40	bond	bond	NOUN
eurjchem-2297	487	41	orbital	orbital	NOUN
eurjchem-2297	487	42	,	,	PUNCT
eurjchem-2297	487	43	and	and	CCONJ
eurjchem-2297	487	44	nucleusindependent	nucleusindependent	ADJ
eurjchem-2297	487	45	chemical	chemical	NOUN
eurjchem-2297	487	46	shifts	shift	NOUN
eurjchem-2297	487	47	analyses	analyse	VERB
eurjchem-2297	487	48	of	of	ADP
eurjchem-2297	487	49	3	3	NUM
eurjchem-2297	487	50	-	-	PUNCT
eurjchem-2297	487	51	phenylbenzo[d]thiazole2(3h)-imine	phenylbenzo[d]thiazole2(3h)-imine	NOUN
eurjchem-2297	487	52	and	and	CCONJ
eurjchem-2297	487	53	its	its	PRON
eurjchem-2297	487	54	para	para	NOUN
eurjchem-2297	487	55	-	-	PUNCT
eurjchem-2297	487	56	substituted	substitute	VERB
eurjchem-2297	487	57	derivatives	derivative	NOUN
eurjchem-2297	487	58	:	:	PUNCT
eurjchem-2297	487	59	solvent	solvent	ADJ
eurjchem-2297	487	60	and	and	CCONJ
eurjchem-2297	487	61	substituent	substituent	NOUN
eurjchem-2297	487	62	effects	effect	NOUN
eurjchem-2297	487	63	.	.	PUNCT
eurjchem-2297	488	1	j.	j.	PROPN
eurjchem-2297	488	2	chem	chem	PROPN
eurjchem-2297	488	3	.	.	PUNCT
eurjchem-2297	489	1	res	re	NOUN
eurjchem-2297	489	2	.	.	PROPN
eurjchem-2297	489	3	2021	2021	NUM
eurjchem-2297	489	4	,	,	PUNCT
eurjchem-2297	489	5	45	45	NUM
eurjchem-2297	489	6	,	,	PUNCT
eurjchem-2297	489	7	147–158	147–158	NUM
eurjchem-2297	489	8	.	.	PUNCT
eurjchem-2297	490	1	[	[	X
eurjchem-2297	490	2	39	39	NUM
eurjchem-2297	490	3	]	]	PUNCT
eurjchem-2297	490	4	.	.	PUNCT
eurjchem-2297	491	1	saleh	saleh	NOUN
eurjchem-2297	491	2	,	,	PUNCT
eurjchem-2297	491	3	t.	t.	PROPN
eurjchem-2297	491	4	a.	a.	PROPN
eurjchem-2297	491	5	;	;	PUNCT
eurjchem-2297	491	6	al	al	PROPN
eurjchem-2297	491	7	-	-	PUNCT
eurjchem-2297	491	8	saadi	saadi	PROPN
eurjchem-2297	491	9	,	,	PUNCT
eurjchem-2297	491	10	a.	a.	NOUN
eurjchem-2297	491	11	a.	a.	NOUN
eurjchem-2297	491	12	;	;	PUNCT
eurjchem-2297	491	13	gupta	gupta	PROPN
eurjchem-2297	491	14	,	,	PUNCT
eurjchem-2297	491	15	v.	v.	PROPN
eurjchem-2297	491	16	k.	k.	PROPN
eurjchem-2297	492	1	carbonaceous	carbonaceous	ADJ
eurjchem-2297	492	2	adsorbent	adsorbent	NOUN
eurjchem-2297	492	3	prepared	prepare	VERB
eurjchem-2297	492	4	from	from	ADP
eurjchem-2297	492	5	waste	waste	NOUN
eurjchem-2297	492	6	tires	tire	NOUN
eurjchem-2297	492	7	:	:	PUNCT
eurjchem-2297	492	8	experimental	experimental	ADJ
eurjchem-2297	492	9	and	and	CCONJ
eurjchem-2297	492	10	computational	computational	ADJ
eurjchem-2297	492	11	evaluations	evaluation	NOUN
eurjchem-2297	492	12	of	of	ADP
eurjchem-2297	492	13	organic	organic	ADJ
eurjchem-2297	492	14	dye	dye	NOUN
eurjchem-2297	492	15	methyl	methyl	NOUN
eurjchem-2297	492	16	orange	orange	PROPN
eurjchem-2297	492	17	.	.	PUNCT
eurjchem-2297	493	1	j.	j.	PROPN
eurjchem-2297	493	2	mol	mol	PROPN
eurjchem-2297	493	3	.	.	PROPN
eurjchem-2297	493	4	liq	liq	PROPN
eurjchem-2297	493	5	.	.	PUNCT
eurjchem-2297	494	1	2014	2014	NUM
eurjchem-2297	494	2	,	,	PUNCT
eurjchem-2297	494	3	191	191	NUM
eurjchem-2297	494	4	,	,	PUNCT
eurjchem-2297	494	5	85	85	NUM
eurjchem-2297	494	6	–	–	PUNCT
eurjchem-2297	494	7	91	91	NUM
eurjchem-2297	494	8	.	.	PUNCT
eurjchem-2297	495	1	[	[	X
eurjchem-2297	495	2	40	40	NUM
eurjchem-2297	495	3	]	]	PUNCT
eurjchem-2297	495	4	.	.	PUNCT
eurjchem-2297	496	1	islam	islam	PROPN
eurjchem-2297	496	2	,	,	PUNCT
eurjchem-2297	496	3	m.	m.	PROPN
eurjchem-2297	496	4	j.	j.	PROPN
eurjchem-2297	496	5	;	;	PUNCT
eurjchem-2297	496	6	kumer	kumer	PROPN
eurjchem-2297	496	7	,	,	PUNCT
eurjchem-2297	496	8	a.	a.	NOUN
eurjchem-2297	496	9	;	;	PUNCT
eurjchem-2297	496	10	sarker	sarker	NOUN
eurjchem-2297	496	11	,	,	PUNCT
eurjchem-2297	496	12	n.	n.	NOUN
eurjchem-2297	496	13	;	;	PUNCT
eurjchem-2297	496	14	paul	paul	PROPN
eurjchem-2297	496	15	,	,	PUNCT
eurjchem-2297	496	16	s.	s.	PROPN
eurjchem-2297	496	17	;	;	PUNCT
eurjchem-2297	496	18	zannat	zannat	NOUN
eurjchem-2297	496	19	,	,	PUNCT
eurjchem-2297	496	20	a.	a.	NOUN
eurjchem-2297	496	21	the	the	DET
eurjchem-2297	496	22	prediction	prediction	NOUN
eurjchem-2297	496	23	and	and	CCONJ
eurjchem-2297	496	24	theoretical	theoretical	ADJ
eurjchem-2297	496	25	study	study	NOUN
eurjchem-2297	496	26	for	for	ADP
eurjchem-2297	496	27	chemical	chemical	NOUN
eurjchem-2297	496	28	reactivity	reactivity	NOUN
eurjchem-2297	496	29	,	,	PUNCT
eurjchem-2297	496	30	thermophysical	thermophysical	ADJ
eurjchem-2297	496	31	and	and	CCONJ
eurjchem-2297	496	32	biological	biological	ADJ
eurjchem-2297	496	33	activity	activity	NOUN
eurjchem-2297	496	34	of	of	ADP
eurjchem-2297	496	35	morpholinium	morpholinium	NOUN
eurjchem-2297	496	36	nitrate	nitrate	NOUN
eurjchem-2297	496	37	and	and	CCONJ
eurjchem-2297	496	38	nitrite	nitrite	NOUN
eurjchem-2297	496	39	ionic	ionic	ADJ
eurjchem-2297	496	40	liquid	liquid	ADJ
eurjchem-2297	496	41	crystals	crystal	NOUN
eurjchem-2297	496	42	:	:	PUNCT
eurjchem-2297	496	43	a	a	DET
eurjchem-2297	496	44	dft	dft	PROPN
eurjchem-2297	496	45	study	study	NOUN
eurjchem-2297	496	46	.	.	PUNCT
eurjchem-2297	497	1	adv	adv	PROPN
eurjchem-2297	497	2	.	.	PUNCT
eurjchem-2297	498	1	j.	j.	PROPN
eurjchem-2297	498	2	chem	chem	PROPN
eurjchem-2297	498	3	.	.	PUNCT
eurjchem-2297	499	1	a	a	DET
eurjchem-2297	499	2	2019	2019	NUM
eurjchem-2297	499	3	,	,	PUNCT
eurjchem-2297	499	4	2	2	NUM
eurjchem-2297	499	5	,	,	PUNCT
eurjchem-2297	499	6	316–326	316–326	NUM
eurjchem-2297	499	7	.	.	PUNCT
eurjchem-2297	500	1	[	[	X
eurjchem-2297	500	2	41	41	NUM
eurjchem-2297	500	3	]	]	PUNCT
eurjchem-2297	500	4	.	.	PUNCT
eurjchem-2297	500	5	coulibaly	coulibaly	PROPN
eurjchem-2297	500	6	,	,	PUNCT
eurjchem-2297	500	7	w.	w.	PROPN
eurjchem-2297	500	8	k.	k.	PROPN
eurjchem-2297	500	9	;	;	PUNCT
eurjchem-2297	500	10	n’dri	n’dri	PROPN
eurjchem-2297	500	11	,	,	PUNCT
eurjchem-2297	500	12	j.	j.	PROPN
eurjchem-2297	500	13	s.	s.	PROPN
eurjchem-2297	500	14	;	;	PUNCT
eurjchem-2297	500	15	koné	koné	PROPN
eurjchem-2297	500	16	,	,	PUNCT
eurjchem-2297	500	17	m.	m.	NOUN
eurjchem-2297	500	18	g.-r	g.-r	PROPN
eurjchem-2297	500	19	.	.	PUNCT
eurjchem-2297	500	20	;	;	PUNCT
eurjchem-2297	500	21	dago	dago	PROPN
eurjchem-2297	500	22	,	,	PUNCT
eurjchem-2297	500	23	c.	c.	PROPN
eurjchem-2297	500	24	d.	d.	PROPN
eurjchem-2297	500	25	;	;	PUNCT
eurjchem-2297	500	26	ambeu	ambeu	VERB
eurjchem-2297	500	27	,	,	PUNCT
eurjchem-2297	500	28	c.	c.	PROPN
eurjchem-2297	500	29	n.	n.	PROPN
eurjchem-2297	500	30	;	;	PUNCT
eurjchem-2297	500	31	bazureau	bazureau	NOUN
eurjchem-2297	500	32	,	,	PUNCT
eurjchem-2297	500	33	j.-p	j.-p	PROPN
eurjchem-2297	500	34	.	.	PUNCT
eurjchem-2297	500	35	;	;	PUNCT
eurjchem-2297	500	36	ziao	ziao	NUM
eurjchem-2297	500	37	,	,	PUNCT
eurjchem-2297	500	38	n.	n.	PROPN
eurjchem-2297	500	39	studies	study	NOUN
eurjchem-2297	500	40	of	of	ADP
eurjchem-2297	500	41	the	the	DET
eurjchem-2297	500	42	chemical	chemical	NOUN
eurjchem-2297	500	43	reactivity	reactivity	NOUN
eurjchem-2297	500	44	of	of	ADP
eurjchem-2297	500	45	a	a	DET
eurjchem-2297	500	46	series	series	NOUN
eurjchem-2297	500	47	of	of	ADP
eurjchem-2297	500	48	rhodanine	rhodanine	NOUN
eurjchem-2297	500	49	derivatives	derivative	NOUN
eurjchem-2297	500	50	by	by	ADP
eurjchem-2297	500	51	approaches	approach	NOUN
eurjchem-2297	500	52	to	to	ADP
eurjchem-2297	500	53	quantum	quantum	ADJ
eurjchem-2297	500	54	chemistry	chemistry	NOUN
eurjchem-2297	500	55	.	.	PUNCT
eurjchem-2297	501	1	comput	comput	NOUN
eurjchem-2297	501	2	.	.	PUNCT
eurjchem-2297	502	1	mol	mol	PROPN
eurjchem-2297	502	2	.	.	PUNCT
eurjchem-2297	503	1	biosci	biosci	PROPN
eurjchem-2297	503	2	.	.	PUNCT
eurjchem-2297	504	1	2019	2019	NUM
eurjchem-2297	504	2	,	,	PUNCT
eurjchem-2297	504	3	09	09	NUM
eurjchem-2297	504	4	,	,	PUNCT
eurjchem-2297	504	5	49–62	49–62	NUM
eurjchem-2297	504	6	.	.	PUNCT
eurjchem-2297	505	1	[	[	X
eurjchem-2297	505	2	42	42	NUM
eurjchem-2297	505	3	]	]	PUNCT
eurjchem-2297	505	4	.	.	PUNCT
eurjchem-2297	506	1	patil	patil	PROPN
eurjchem-2297	506	2	,	,	PUNCT
eurjchem-2297	506	3	m.	m.	PROPN
eurjchem-2297	506	4	k.	k.	PROPN
eurjchem-2297	506	5	;	;	PUNCT
eurjchem-2297	506	6	kotresh	kotresh	PROPN
eurjchem-2297	506	7	,	,	PUNCT
eurjchem-2297	506	8	m.	m.	NOUN
eurjchem-2297	506	9	g.	g.	PROPN
eurjchem-2297	506	10	;	;	PUNCT
eurjchem-2297	506	11	tilakraj	tilakraj	NOUN
eurjchem-2297	506	12	,	,	PUNCT
eurjchem-2297	506	13	t.	t.	PROPN
eurjchem-2297	506	14	s.	s.	PROPN
eurjchem-2297	506	15	;	;	PUNCT
eurjchem-2297	506	16	inamdar	inamdar	PROPN
eurjchem-2297	506	17	,	,	PUNCT
eurjchem-2297	506	18	s.	s.	PROPN
eurjchem-2297	506	19	r.	r.	PROPN
eurjchem-2297	506	20	solvatochromism	solvatochromism	PROPN
eurjchem-2297	506	21	and	and	CCONJ
eurjchem-2297	506	22	zindo	zindo	PROPN
eurjchem-2297	506	23	-	-	PUNCT
eurjchem-2297	506	24	iefpcm	iefpcm	PROPN
eurjchem-2297	506	25	solvation	solvation	NOUN
eurjchem-2297	506	26	study	study	NOUN
eurjchem-2297	506	27	on	on	ADP
eurjchem-2297	506	28	nhs	nhs	PROPN
eurjchem-2297	506	29	ester	ester	NOUN
eurjchem-2297	506	30	activated	activate	VERB
eurjchem-2297	506	31	af514	af514	PROPN
eurjchem-2297	506	32	and	and	CCONJ
eurjchem-2297	506	33	af532	af532	PROPN
eurjchem-2297	506	34	dyes	dye	NOUN
eurjchem-2297	506	35	:	:	PUNCT
eurjchem-2297	506	36	evaluation	evaluation	NOUN
eurjchem-2297	506	37	of	of	ADP
eurjchem-2297	506	38	the	the	DET
eurjchem-2297	506	39	dipole	dipole	NOUN
eurjchem-2297	506	40	moments	moment	NOUN
eurjchem-2297	506	41	.	.	PUNCT
eurjchem-2297	507	1	eur	eur	PROPN
eurjchem-2297	507	2	.	.	PUNCT
eurjchem-2297	508	1	j.	j.	PROPN
eurjchem-2297	508	2	chem	chem	PROPN
eurjchem-2297	508	3	.	.	PUNCT
eurjchem-2297	509	1	2022	2022	NUM
eurjchem-2297	509	2	,	,	PUNCT
eurjchem-2297	509	3	13	13	NUM
eurjchem-2297	509	4	,	,	PUNCT
eurjchem-2297	509	5	8–19	8–19	NOUN
eurjchem-2297	509	6	.	.	PUNCT
eurjchem-2297	510	1	[	[	X
eurjchem-2297	510	2	43	43	NUM
eurjchem-2297	510	3	]	]	PUNCT
eurjchem-2297	510	4	.	.	PUNCT
eurjchem-2297	511	1	jabkhiro	jabkhiro	PROPN
eurjchem-2297	511	2	,	,	PUNCT
eurjchem-2297	511	3	h.	h.	PROPN
eurjchem-2297	511	4	;	;	PUNCT
eurjchem-2297	511	5	el	el	PROPN
eurjchem-2297	511	6	hassani	hassani	PROPN
eurjchem-2297	511	7	,	,	PUNCT
eurjchem-2297	511	8	k.	k.	PROPN
eurjchem-2297	511	9	;	;	PUNCT
eurjchem-2297	511	10	chems	chem	NOUN
eurjchem-2297	511	11	,	,	PUNCT
eurjchem-2297	511	12	m.	m.	NOUN
eurjchem-2297	511	13	;	;	PUNCT
eurjchem-2297	511	14	anouar	anouar	NOUN
eurjchem-2297	511	15	,	,	PUNCT
eurjchem-2297	511	16	a.	a.	NOUN
eurjchem-2297	511	17	simultaneous	simultaneous	ADJ
eurjchem-2297	511	18	removal	removal	NOUN
eurjchem-2297	511	19	of	of	ADP
eurjchem-2297	511	20	anionic	anionic	ADJ
eurjchem-2297	511	21	dyes	dye	NOUN
eurjchem-2297	511	22	onto	onto	ADP
eurjchem-2297	511	23	mg(al)o	mg(al)o	NOUN
eurjchem-2297	511	24	mixed	mixed	ADJ
eurjchem-2297	511	25	metal	metal	NOUN
eurjchem-2297	511	26	oxides	oxide	NOUN
eurjchem-2297	511	27	from	from	ADP
eurjchem-2297	511	28	ternary	ternary	ADJ
eurjchem-2297	511	29	aqueous	aqueous	ADJ
eurjchem-2297	511	30	mixture	mixture	NOUN
eurjchem-2297	511	31	:	:	PUNCT
eurjchem-2297	511	32	derivative	derivative	ADJ
eurjchem-2297	511	33	spectrophotometry	spectrophotometry	NOUN
eurjchem-2297	511	34	and	and	CCONJ
eurjchem-2297	511	35	density	density	NOUN
eurjchem-2297	511	36	functional	functional	ADJ
eurjchem-2297	511	37	theory	theory	NOUN
eurjchem-2297	511	38	study	study	NOUN
eurjchem-2297	511	39	.	.	PUNCT
eurjchem-2297	512	1	colloids	colloids	PROPN
eurjchem-2297	512	2	interface	interface	PROPN
eurjchem-2297	512	3	sci	sci	PROPN
eurjchem-2297	512	4	.	.	PUNCT
eurjchem-2297	512	5	commun	commun	PROPN
eurjchem-2297	512	6	.	.	PROPN
eurjchem-2297	512	7	2021	2021	NUM
eurjchem-2297	512	8	,	,	PUNCT
eurjchem-2297	512	9	45	45	NUM
eurjchem-2297	512	10	,	,	PUNCT
eurjchem-2297	512	11	100549	100549	NUM
eurjchem-2297	512	12	.	.	PUNCT
eurjchem-2297	513	1	[	[	X
eurjchem-2297	513	2	44	44	NUM
eurjchem-2297	513	3	]	]	PUNCT
eurjchem-2297	513	4	.	.	PUNCT
eurjchem-2297	514	1	domingo	domingo	PROPN
eurjchem-2297	514	2	,	,	PUNCT
eurjchem-2297	514	3	l.	l.	PROPN
eurjchem-2297	514	4	r.	r.	PROPN
eurjchem-2297	514	5	;	;	PUNCT
eurjchem-2297	514	6	ríos	ríos	PROPN
eurjchem-2297	514	7	-	-	PUNCT
eurjchem-2297	514	8	gutiérrez	gutiérrez	NOUN
eurjchem-2297	514	9	,	,	PUNCT
eurjchem-2297	514	10	m.	m.	NOUN
eurjchem-2297	514	11	;	;	PUNCT
eurjchem-2297	514	12	pérez	pérez	NOUN
eurjchem-2297	514	13	,	,	PUNCT
eurjchem-2297	514	14	p.	p.	NOUN
eurjchem-2297	514	15	applications	application	NOUN
eurjchem-2297	514	16	of	of	ADP
eurjchem-2297	514	17	the	the	DET
eurjchem-2297	514	18	conceptual	conceptual	ADJ
eurjchem-2297	514	19	density	density	NOUN
eurjchem-2297	514	20	functional	functional	ADJ
eurjchem-2297	514	21	theory	theory	NOUN
eurjchem-2297	514	22	indices	indice	VERB
eurjchem-2297	514	23	to	to	ADP
eurjchem-2297	514	24	organic	organic	ADJ
eurjchem-2297	514	25	chemistry	chemistry	NOUN
eurjchem-2297	514	26	reactivity	reactivity	NOUN
eurjchem-2297	514	27	.	.	PUNCT
eurjchem-2297	515	1	molecules	molecule	NOUN
eurjchem-2297	515	2	2016	2016	NUM
eurjchem-2297	515	3	,	,	PUNCT
eurjchem-2297	515	4	21	21	NUM
eurjchem-2297	515	5	,	,	PUNCT
eurjchem-2297	515	6	748	748	NUM
eurjchem-2297	515	7	.	.	PUNCT
eurjchem-2297	516	1	[	[	X
eurjchem-2297	516	2	45	45	NUM
eurjchem-2297	516	3	]	]	PUNCT
eurjchem-2297	516	4	.	.	PUNCT
eurjchem-2297	517	1	umar	umar	PROPN
eurjchem-2297	517	2	,	,	PUNCT
eurjchem-2297	517	3	m.	m.	NOUN
eurjchem-2297	517	4	;	;	PUNCT
eurjchem-2297	517	5	nnadiekwe	nnadiekwe	ADJ
eurjchem-2297	517	6	,	,	PUNCT
eurjchem-2297	517	7	c.	c.	PROPN
eurjchem-2297	517	8	c.	c.	PROPN
eurjchem-2297	517	9	;	;	PUNCT
eurjchem-2297	517	10	abdulazeez	abdulazeez	PROPN
eurjchem-2297	517	11	,	,	PUNCT
eurjchem-2297	517	12	i.	i.	NOUN
eurjchem-2297	517	13	;	;	PUNCT
eurjchem-2297	517	14	alhooshani	alhooshani	PROPN
eurjchem-2297	517	15	,	,	PUNCT
eurjchem-2297	517	16	k.	k.	PROPN
eurjchem-2297	517	17	;	;	PUNCT
eurjchem-2297	517	18	al	al	PROPN
eurjchem-2297	517	19	-	-	PUNCT
eurjchem-2297	517	20	saadi	saadi	PROPN
eurjchem-2297	517	21	,	,	PUNCT
eurjchem-2297	517	22	a.	a.	NOUN
eurjchem-2297	517	23	a.	a.	NOUN
eurjchem-2297	517	24	nitrogen	nitrogen	NOUN
eurjchem-2297	517	25	-	-	PUNCT
eurjchem-2297	517	26	enhanced	enhance	VERB
eurjchem-2297	517	27	charge	charge	NOUN
eurjchem-2297	517	28	transfer	transfer	NOUN
eurjchem-2297	517	29	efficacy	efficacy	NOUN
eurjchem-2297	517	30	on	on	ADP
eurjchem-2297	517	31	the	the	DET
eurjchem-2297	517	32	carbon	carbon	NOUN
eurjchem-2297	517	33	sheet	sheet	NOUN
eurjchem-2297	517	34	:	:	PUNCT
eurjchem-2297	517	35	a	a	DET
eurjchem-2297	517	36	theoretical	theoretical	ADJ
eurjchem-2297	517	37	insight	insight	NOUN
eurjchem-2297	517	38	into	into	ADP
eurjchem-2297	517	39	the	the	DET
eurjchem-2297	517	40	adsorption	adsorption	NOUN
eurjchem-2297	517	41	of	of	ADP
eurjchem-2297	517	42	anionic	anionic	ADJ
eurjchem-2297	517	43	dyes	dye	NOUN
eurjchem-2297	517	44	.	.	PUNCT
eurjchem-2297	518	1	arab	arab	PROPN
eurjchem-2297	518	2	.	.	PUNCT
eurjchem-2297	519	1	j.	j.	PROPN
eurjchem-2297	519	2	sci	sci	PROPN
eurjchem-2297	519	3	.	.	PUNCT
eurjchem-2297	520	1	eng	eng	PROPN
eurjchem-2297	520	2	.	.	PROPN
eurjchem-2297	520	3	2022	2022	NUM
eurjchem-2297	520	4	,	,	PUNCT
eurjchem-2297	520	5	47	47	NUM
eurjchem-2297	520	6	,	,	PUNCT
eurjchem-2297	520	7	419–427	419–427	NUM
eurjchem-2297	520	8	.	.	PUNCT
eurjchem-2297	521	1	[	[	X
eurjchem-2297	521	2	46	46	NUM
eurjchem-2297	521	3	]	]	PUNCT
eurjchem-2297	521	4	.	.	PUNCT
eurjchem-2297	522	1	wang	wang	PROPN
eurjchem-2297	522	2	,	,	PUNCT
eurjchem-2297	522	3	t.	t.	PROPN
eurjchem-2297	522	4	;	;	PUNCT
eurjchem-2297	522	5	husein	husein	ADJ
eurjchem-2297	522	6	,	,	PUNCT
eurjchem-2297	522	7	d.	d.	PROPN
eurjchem-2297	522	8	z.	z.	PROPN
eurjchem-2297	522	9	novel	novel	PROPN
eurjchem-2297	522	10	synthesis	synthesis	NOUN
eurjchem-2297	522	11	of	of	ADP
eurjchem-2297	522	12	multicomponent	multicomponent	ADJ
eurjchem-2297	522	13	porous	porous	ADJ
eurjchem-2297	522	14	nano	nano	NOUN
eurjchem-2297	522	15	-	-	PUNCT
eurjchem-2297	522	16	hybrid	hybrid	ADJ
eurjchem-2297	522	17	composite	composite	NOUN
eurjchem-2297	522	18	,	,	PUNCT
eurjchem-2297	522	19	theoretical	theoretical	ADJ
eurjchem-2297	522	20	investigation	investigation	NOUN
eurjchem-2297	522	21	using	use	VERB
eurjchem-2297	522	22	dft	dft	PROPN
eurjchem-2297	522	23	and	and	CCONJ
eurjchem-2297	522	24	dye	dye	NOUN
eurjchem-2297	522	25	adsorption	adsorption	NOUN
eurjchem-2297	522	26	applications	application	NOUN
eurjchem-2297	522	27	:	:	PUNCT
eurjchem-2297	522	28	disposing	dispose	VERB
eurjchem-2297	522	29	of	of	ADP
eurjchem-2297	522	30	waste	waste	NOUN
eurjchem-2297	522	31	with	with	ADP
eurjchem-2297	522	32	waste	waste	NOUN
eurjchem-2297	522	33	.	.	PUNCT
eurjchem-2297	523	1	environ	environ	PROPN
eurjchem-2297	523	2	.	.	PUNCT
eurjchem-2297	524	1	sci	sci	PROPN
eurjchem-2297	524	2	.	.	PROPN
eurjchem-2297	524	3	pollut	pollut	PROPN
eurjchem-2297	524	4	.	.	PUNCT
eurjchem-2297	525	1	res	re	NOUN
eurjchem-2297	525	2	.	.	PUNCT
eurjchem-2297	526	1	int	int	NOUN
eurjchem-2297	526	2	.	.	PUNCT
eurjchem-2297	527	1	2022	2022	NUM
eurjchem-2297	527	2	,	,	PUNCT
eurjchem-2297	527	3	1	1	NUM
eurjchem-2297	527	4	-	-	SYM
eurjchem-2297	527	5	28	28	NUM
eurjchem-2297	527	6	https://doi.org/10.1007/s11356-02220050–2	https://doi.org/10.1007/s11356-02220050–2	NOUN
eurjchem-2297	527	7	.	.	PUNCT
eurjchem-2297	528	1	[	[	X
eurjchem-2297	528	2	47	47	NUM
eurjchem-2297	528	3	]	]	PUNCT
eurjchem-2297	528	4	.	.	PUNCT
eurjchem-2297	528	5	ara	ara	PROPN
eurjchem-2297	528	6	,	,	PUNCT
eurjchem-2297	528	7	k.	k.	PROPN
eurjchem-2297	528	8	;	;	PUNCT
eurjchem-2297	528	9	sugiyama	sugiyama	NOUN
eurjchem-2297	528	10	,	,	PUNCT
eurjchem-2297	528	11	k.-i	k.-i	PROPN
eurjchem-2297	528	12	.	.	PROPN
eurjchem-2297	528	13	;	;	PUNCT
eurjchem-2297	528	14	kitagawa	kitagawa	PROPN
eurjchem-2297	528	15	,	,	PUNCT
eurjchem-2297	528	16	h.	h.	PROPN
eurjchem-2297	528	17	;	;	PUNCT
eurjchem-2297	528	18	nagai	nagai	PROPN
eurjchem-2297	528	19	,	,	PUNCT
eurjchem-2297	528	20	m.	m.	NOUN
eurjchem-2297	528	21	;	;	PUNCT
eurjchem-2297	528	22	yoshioka	yoshioka	PROPN
eurjchem-2297	528	23	,	,	PUNCT
eurjchem-2297	528	24	n.	n.	PROPN
eurjchem-2297	528	25	study	study	NOUN
eurjchem-2297	528	26	on	on	ADP
eurjchem-2297	528	27	chemical	chemical	ADJ
eurjchem-2297	528	28	reactivity	reactivity	NOUN
eurjchem-2297	528	29	control	control	NOUN
eurjchem-2297	528	30	of	of	ADP
eurjchem-2297	528	31	sodium	sodium	NOUN
eurjchem-2297	528	32	by	by	ADP
eurjchem-2297	528	33	suspended	suspend	VERB
eurjchem-2297	528	34	nanoparticles	nanoparticle	NOUN
eurjchem-2297	528	35	i.	i.	PROPN
eurjchem-2297	528	36	j.	j.	PROPN
eurjchem-2297	528	37	nucl	nucl	PROPN
eurjchem-2297	528	38	.	.	PUNCT
eurjchem-2297	529	1	sci	sci	PROPN
eurjchem-2297	529	2	.	.	PROPN
eurjchem-2297	529	3	technol	technol	PROPN
eurjchem-2297	529	4	.	.	PROPN
eurjchem-2297	530	1	2010	2010	NUM
eurjchem-2297	530	2	,	,	PUNCT
eurjchem-2297	530	3	47	47	NUM
eurjchem-2297	530	4	,	,	PUNCT
eurjchem-2297	530	5	1165–1170	1165–1170	NUM
eurjchem-2297	530	6	.	.	PUNCT
eurjchem-2297	531	1	[	[	X
eurjchem-2297	531	2	48	48	NUM
eurjchem-2297	531	3	]	]	PUNCT
eurjchem-2297	531	4	.	.	PUNCT
eurjchem-2297	532	1	demircioğlu	demircioğlu	PROPN
eurjchem-2297	532	2	,	,	PUNCT
eurjchem-2297	532	3	z.	z.	PROPN
eurjchem-2297	532	4	;	;	PUNCT
eurjchem-2297	532	5	kaştaş	kaştaş	PROPN
eurjchem-2297	532	6	,	,	PUNCT
eurjchem-2297	532	7	g.	g.	PROPN
eurjchem-2297	532	8	;	;	PUNCT
eurjchem-2297	532	9	kaştaş	kaştaş	NOUN
eurjchem-2297	532	10	,	,	PUNCT
eurjchem-2297	532	11	ç	ç	X
eurjchem-2297	532	12	.	.	X
eurjchem-2297	532	13	a.	a.	NOUN
eurjchem-2297	532	14	;	;	PUNCT
eurjchem-2297	532	15	frank	frank	PROPN
eurjchem-2297	532	16	,	,	PUNCT
eurjchem-2297	532	17	r.	r.	PROPN
eurjchem-2297	532	18	spectroscopic	spectroscopic	PROPN
eurjchem-2297	532	19	,	,	PUNCT
eurjchem-2297	532	20	xrd	xrd	PROPN
eurjchem-2297	532	21	,	,	PUNCT
eurjchem-2297	532	22	hirshfeld	hirshfeld	PROPN
eurjchem-2297	532	23	surface	surface	PROPN
eurjchem-2297	532	24	and	and	CCONJ
eurjchem-2297	532	25	dft	dft	PROPN
eurjchem-2297	532	26	approach	approach	NOUN
eurjchem-2297	532	27	(	(	PUNCT
eurjchem-2297	532	28	chemical	chemical	NOUN
eurjchem-2297	532	29	activity	activity	NOUN
eurjchem-2297	532	30	,	,	PUNCT
eurjchem-2297	532	31	ect	ect	X
eurjchem-2297	532	32	,	,	PUNCT
eurjchem-2297	532	33	nbo	nbo	INTJ
eurjchem-2297	532	34	,	,	PUNCT
eurjchem-2297	532	35	ffa	ffa	PROPN
eurjchem-2297	532	36	,	,	PUNCT
eurjchem-2297	532	37	nlo	nlo	PROPN
eurjchem-2297	532	38	,	,	PUNCT
eurjchem-2297	532	39	mep	mep	PROPN
eurjchem-2297	532	40	,	,	PUNCT
eurjchem-2297	532	41	npa	npa	PROPN
eurjchem-2297	532	42	&	&	CCONJ
eurjchem-2297	532	43	mpa	mpa	PROPN
eurjchem-2297	532	44	)	)	PUNCT
eurjchem-2297	532	45	of	of	ADP
eurjchem-2297	532	46	(	(	PUNCT
eurjchem-2297	532	47	e)-4	e)-4	NOUN
eurjchem-2297	532	48	-	-	PUNCT
eurjchem-2297	532	49	bromo-2-[(4	bromo-2-[(4	NOUN
eurjchem-2297	532	50	-	-	PUNCT
eurjchem-2297	532	51	bromophenylimino	bromophenylimino	NOUN
eurjchem-2297	532	52	)	)	PUNCT
eurjchem-2297	532	53	methyl]-6	methyl]-6	NOUN
eurjchem-2297	532	54	-	-	PUNCT
eurjchem-2297	532	55	ethoxyphenol	ethoxyphenol	NOUN
eurjchem-2297	532	56	.	.	PUNCT
eurjchem-2297	533	1	j.	j.	PROPN
eurjchem-2297	533	2	mol	mol	PROPN
eurjchem-2297	533	3	.	.	PROPN
eurjchem-2297	533	4	struct	struct	NOUN
eurjchem-2297	533	5	.	.	PUNCT
eurjchem-2297	534	1	2019	2019	NUM
eurjchem-2297	534	2	,	,	PUNCT
eurjchem-2297	534	3	1191	1191	NUM
eurjchem-2297	534	4	,	,	PUNCT
eurjchem-2297	534	5	129–137	129–137	NUM
eurjchem-2297	534	6	.	.	PUNCT
eurjchem-2297	535	1	[	[	X
eurjchem-2297	535	2	49	49	NUM
eurjchem-2297	535	3	]	]	PUNCT
eurjchem-2297	535	4	.	.	PUNCT
eurjchem-2297	536	1	liu	liu	PROPN
eurjchem-2297	536	2	,	,	PUNCT
eurjchem-2297	536	3	c.	c.	PROPN
eurjchem-2297	536	4	;	;	PUNCT
eurjchem-2297	536	5	li	li	PROPN
eurjchem-2297	536	6	,	,	PUNCT
eurjchem-2297	536	7	y.	y.	PROPN
eurjchem-2297	536	8	;	;	PUNCT
eurjchem-2297	536	9	cheng	cheng	PROPN
eurjchem-2297	536	10	,	,	PUNCT
eurjchem-2297	536	11	q.	q.	PROPN
eurjchem-2297	536	12	;	;	PUNCT
eurjchem-2297	536	13	zhao	zhao	X
eurjchem-2297	536	14	,	,	PUNCT
eurjchem-2297	536	15	y.	y.	PROPN
eurjchem-2297	536	16	atomic	atomic	ADJ
eurjchem-2297	536	17	model	model	NOUN
eurjchem-2297	536	18	of	of	ADP
eurjchem-2297	536	19	gold	gold	ADJ
eurjchem-2297	536	20	adsorption	adsorption	NOUN
eurjchem-2297	536	21	onto	onto	ADP
eurjchem-2297	536	22	the	the	DET
eurjchem-2297	536	23	pyrite	pyrite	ADJ
eurjchem-2297	536	24	surface	surface	NOUN
eurjchem-2297	536	25	with	with	ADP
eurjchem-2297	536	26	dft	dft	PROPN
eurjchem-2297	536	27	study	study	NOUN
eurjchem-2297	536	28	.	.	PUNCT
eurjchem-2297	537	1	minerals	mineral	NOUN
eurjchem-2297	537	2	(	(	PUNCT
eurjchem-2297	537	3	basel	basel	PROPN
eurjchem-2297	537	4	)	)	PUNCT
eurjchem-2297	537	5	2022	2022	NUM
eurjchem-2297	537	6	,	,	PUNCT
eurjchem-2297	537	7	12	12	NUM
eurjchem-2297	537	8	,	,	PUNCT
eurjchem-2297	537	9	387	387	NUM
eurjchem-2297	537	10	.	.	PUNCT
eurjchem-2297	538	1	[	[	X
eurjchem-2297	538	2	50	50	NUM
eurjchem-2297	538	3	]	]	PUNCT
eurjchem-2297	538	4	.	.	PUNCT
eurjchem-2297	538	5	wheeler	wheeler	NOUN
eurjchem-2297	538	6	,	,	PUNCT
eurjchem-2297	538	7	s.	s.	PROPN
eurjchem-2297	538	8	e.	e.	PROPN
eurjchem-2297	538	9	;	;	PUNCT
eurjchem-2297	538	10	bloom	bloom	PROPN
eurjchem-2297	538	11	,	,	PUNCT
eurjchem-2297	538	12	j.	j.	PROPN
eurjchem-2297	538	13	w.	w.	PROPN
eurjchem-2297	538	14	g.	g.	PROPN
eurjchem-2297	538	15	toward	toward	ADP
eurjchem-2297	538	16	a	a	DET
eurjchem-2297	538	17	more	more	ADV
eurjchem-2297	538	18	complete	complete	ADJ
eurjchem-2297	538	19	understanding	understanding	NOUN
eurjchem-2297	538	20	of	of	ADP
eurjchem-2297	538	21	noncovalent	noncovalent	ADJ
eurjchem-2297	538	22	interactions	interaction	NOUN
eurjchem-2297	538	23	involving	involve	VERB
eurjchem-2297	538	24	aromatic	aromatic	ADJ
eurjchem-2297	538	25	rings	ring	NOUN
eurjchem-2297	538	26	.	.	PUNCT
eurjchem-2297	539	1	j.	j.	PROPN
eurjchem-2297	539	2	phys	phys	PROPN
eurjchem-2297	539	3	.	.	PUNCT
eurjchem-2297	540	1	chem	chem	PROPN
eurjchem-2297	540	2	.	.	PUNCT
eurjchem-2297	541	1	a	a	DET
eurjchem-2297	541	2	2014	2014	NUM
eurjchem-2297	541	3	,	,	PUNCT
eurjchem-2297	541	4	118	118	NUM
eurjchem-2297	541	5	,	,	PUNCT
eurjchem-2297	541	6	6133–6147	6133–6147	NUM
eurjchem-2297	541	7	.	.	PUNCT
eurjchem-2297	542	1	[	[	X
eurjchem-2297	542	2	51	51	NUM
eurjchem-2297	542	3	]	]	PUNCT
eurjchem-2297	542	4	.	.	PUNCT
eurjchem-2297	543	1	ko	ko	PROPN
eurjchem-2297	543	2	,	,	PUNCT
eurjchem-2297	543	3	s.-j	s.-j	PROPN
eurjchem-2297	543	4	.	.	PUNCT
eurjchem-2297	543	5	;	;	PUNCT
eurjchem-2297	543	6	yamaguchi	yamaguchi	PROPN
eurjchem-2297	543	7	,	,	PUNCT
eurjchem-2297	543	8	t.	t.	PROPN
eurjchem-2297	543	9	;	;	PUNCT
eurjchem-2297	543	10	salles	salles	PROPN
eurjchem-2297	543	11	,	,	PUNCT
eurjchem-2297	543	12	f.	f.	PROPN
eurjchem-2297	543	13	;	;	PUNCT
eurjchem-2297	543	14	oh	oh	INTJ
eurjchem-2297	543	15	,	,	PUNCT
eurjchem-2297	543	16	j.-m	j.-m	NOUN
eurjchem-2297	543	17	.	.	PUNCT
eurjchem-2297	544	1	systematic	systematic	ADJ
eurjchem-2297	544	2	utilization	utilization	NOUN
eurjchem-2297	544	3	of	of	ADP
eurjchem-2297	544	4	layered	layered	ADJ
eurjchem-2297	544	5	double	double	ADJ
eurjchem-2297	544	6	hydroxide	hydroxide	NOUN
eurjchem-2297	544	7	nanosheets	nanosheet	NOUN
eurjchem-2297	544	8	for	for	ADP
eurjchem-2297	544	9	effective	effective	ADJ
eurjchem-2297	544	10	removal	removal	NOUN
eurjchem-2297	544	11	of	of	ADP
eurjchem-2297	544	12	methyl	methyl	NOUN
eurjchem-2297	544	13	orange	orange	PROPN
eurjchem-2297	544	14	from	from	ADP
eurjchem-2297	544	15	an	an	DET
eurjchem-2297	544	16	aqueous	aqueous	ADJ
eurjchem-2297	544	17	system	system	NOUN
eurjchem-2297	544	18	by	by	ADP
eurjchem-2297	544	19	π	π	PROPN
eurjchem-2297	544	20	-	-	PROPN
eurjchem-2297	544	21	π	π	ADJ
eurjchem-2297	544	22	stacking	stacking	NOUN
eurjchem-2297	544	23	-	-	PUNCT
eurjchem-2297	544	24	induced	induced	ADJ
eurjchem-2297	544	25	nanoconfinement	nanoconfinement	NOUN
eurjchem-2297	544	26	.	.	PUNCT
eurjchem-2297	545	1	j.	j.	PROPN
eurjchem-2297	545	2	environ	environ	PROPN
eurjchem-2297	545	3	.	.	PUNCT
eurjchem-2297	545	4	manage	manage	VERB
eurjchem-2297	545	5	.	.	PUNCT
eurjchem-2297	545	6	2021	2021	NUM
eurjchem-2297	545	7	,	,	PUNCT
eurjchem-2297	545	8	277	277	NUM
eurjchem-2297	545	9	,	,	PUNCT
eurjchem-2297	545	10	111455	111455	NUM
eurjchem-2297	545	11	.	.	PUNCT
eurjchem-2297	546	1	[	[	X
eurjchem-2297	546	2	52	52	NUM
eurjchem-2297	546	3	]	]	PUNCT
eurjchem-2297	546	4	.	.	PUNCT
eurjchem-2297	547	1	roldan	roldan	PROPN
eurjchem-2297	547	2	,	,	PUNCT
eurjchem-2297	547	3	a.	a.	PROPN
eurjchem-2297	547	4	;	;	PUNCT
eurjchem-2297	547	5	de	de	X
eurjchem-2297	547	6	leeuw	leeuw	PROPN
eurjchem-2297	547	7	,	,	PUNCT
eurjchem-2297	547	8	n.	n.	PROPN
eurjchem-2297	547	9	h.	h.	PROPN
eurjchem-2297	548	1	a	a	DET
eurjchem-2297	548	2	density	density	NOUN
eurjchem-2297	548	3	functional	functional	ADJ
eurjchem-2297	548	4	theory	theory	NOUN
eurjchem-2297	548	5	study	study	NOUN
eurjchem-2297	548	6	of	of	ADP
eurjchem-2297	548	7	the	the	DET
eurjchem-2297	548	8	hydrogenation	hydrogenation	NOUN
eurjchem-2297	548	9	and	and	CCONJ
eurjchem-2297	548	10	reduction	reduction	NOUN
eurjchem-2297	548	11	of	of	ADP
eurjchem-2297	548	12	the	the	DET
eurjchem-2297	548	13	thio	thio	NOUN
eurjchem-2297	548	14	-	-	PUNCT
eurjchem-2297	548	15	spinel	spinel	NOUN
eurjchem-2297	548	16	fe3s4{111	fe3s4{111	PROPN
eurjchem-2297	548	17	}	}	PUNCT
eurjchem-2297	548	18	surface	surface	NOUN
eurjchem-2297	548	19	.	.	PUNCT
eurjchem-2297	549	1	phys	phy	NOUN
eurjchem-2297	549	2	.	.	PUNCT
eurjchem-2297	550	1	chem	chem	PROPN
eurjchem-2297	550	2	.	.	PUNCT
eurjchem-2297	551	1	chem	chem	NOUN
eurjchem-2297	551	2	.	.	PUNCT
eurjchem-2297	552	1	phys	phy	NOUN
eurjchem-2297	552	2	.	.	PUNCT
eurjchem-2297	553	1	2019	2019	NUM
eurjchem-2297	553	2	,	,	PUNCT
eurjchem-2297	553	3	21	21	NUM
eurjchem-2297	553	4	,	,	PUNCT
eurjchem-2297	553	5	2426–2433	2426–2433	NUM
eurjchem-2297	553	6	.	.	PUNCT
eurjchem-2297	554	1	copyright	copyright	NOUN
eurjchem-2297	554	2	©	©	ADP
eurjchem-2297	554	3	2022	2022	NUM
eurjchem-2297	554	4	by	by	ADP
eurjchem-2297	554	5	authors	author	NOUN
eurjchem-2297	554	6	.	.	PUNCT
eurjchem-2297	555	1	this	this	DET
eurjchem-2297	555	2	work	work	NOUN
eurjchem-2297	555	3	is	be	AUX
eurjchem-2297	555	4	published	publish	VERB
eurjchem-2297	555	5	and	and	CCONJ
eurjchem-2297	555	6	licensed	license	VERB
eurjchem-2297	555	7	by	by	ADP
eurjchem-2297	555	8	atlanta	atlanta	PROPN
eurjchem-2297	555	9	publishing	publishing	PROPN
eurjchem-2297	555	10	house	house	PROPN
eurjchem-2297	555	11	llc	llc	PROPN
eurjchem-2297	555	12	,	,	PUNCT
eurjchem-2297	555	13	atlanta	atlanta	PROPN
eurjchem-2297	555	14	,	,	PUNCT
eurjchem-2297	555	15	ga	ga	PROPN
eurjchem-2297	555	16	,	,	PUNCT
eurjchem-2297	555	17	usa	usa	PROPN
eurjchem-2297	555	18	.	.	PUNCT
eurjchem-2297	556	1	the	the	DET
eurjchem-2297	556	2	full	full	ADJ
eurjchem-2297	556	3	terms	term	NOUN
eurjchem-2297	556	4	of	of	ADP
eurjchem-2297	556	5	this	this	DET
eurjchem-2297	556	6	license	license	NOUN
eurjchem-2297	556	7	are	be	AUX
eurjchem-2297	556	8	available	available	ADJ
eurjchem-2297	556	9	at	at	ADP
eurjchem-2297	556	10	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2297	556	11	and	and	CCONJ
eurjchem-2297	556	12	incorporate	incorporate	VERB
eurjchem-2297	556	13	the	the	DET
eurjchem-2297	556	14	creative	creative	ADJ
eurjchem-2297	556	15	commons	common	NOUN
eurjchem-2297	556	16	attribution	attribution	NOUN
eurjchem-2297	556	17	-	-	PUNCT
eurjchem-2297	556	18	non	non	ADJ
eurjchem-2297	556	19	commercial	commercial	NOUN
eurjchem-2297	556	20	(	(	PUNCT
eurjchem-2297	556	21	cc	cc	NOUN
eurjchem-2297	556	22	by	by	ADP
eurjchem-2297	556	23	nc	nc	PROPN
eurjchem-2297	556	24	)	)	PUNCT
eurjchem-2297	556	25	(	(	PUNCT
eurjchem-2297	556	26	international	international	ADJ
eurjchem-2297	556	27	,	,	PUNCT
eurjchem-2297	556	28	v4.0	v4.0	NOUN
eurjchem-2297	556	29	)	)	PUNCT
eurjchem-2297	556	30	license	license	NOUN
eurjchem-2297	556	31	(	(	PUNCT
eurjchem-2297	556	32	http://creativecommons.org/licenses/by-nc/4.0	http://creativecommons.org/licenses/by-nc/4.0	NOUN
eurjchem-2297	556	33	)	)	PUNCT
eurjchem-2297	556	34	.	.	PUNCT
eurjchem-2297	557	1	by	by	ADP
eurjchem-2297	557	2	accessing	access	VERB
eurjchem-2297	557	3	the	the	DET
eurjchem-2297	557	4	work	work	NOUN
eurjchem-2297	557	5	,	,	PUNCT
eurjchem-2297	557	6	you	you	PRON
eurjchem-2297	557	7	hereby	hereby	ADV
eurjchem-2297	557	8	accept	accept	VERB
eurjchem-2297	557	9	the	the	DET
eurjchem-2297	557	10	terms	term	NOUN
eurjchem-2297	557	11	.	.	PUNCT
eurjchem-2297	558	1	this	this	PRON
eurjchem-2297	558	2	is	be	AUX
eurjchem-2297	558	3	an	an	DET
eurjchem-2297	558	4	open	open	ADJ
eurjchem-2297	558	5	access	access	NOUN
eurjchem-2297	558	6	article	article	NOUN
eurjchem-2297	558	7	distributed	distribute	VERB
eurjchem-2297	558	8	under	under	ADP
eurjchem-2297	558	9	the	the	DET
eurjchem-2297	558	10	terms	term	NOUN
eurjchem-2297	558	11	and	and	CCONJ
eurjchem-2297	558	12	conditions	condition	NOUN
eurjchem-2297	558	13	of	of	ADP
eurjchem-2297	558	14	the	the	DET
eurjchem-2297	558	15	cc	cc	PROPN
eurjchem-2297	558	16	by	by	ADP
eurjchem-2297	558	17	nc	nc	PROPN
eurjchem-2297	558	18	license	license	PROPN
eurjchem-2297	558	19	,	,	PUNCT
eurjchem-2297	558	20	which	which	PRON
eurjchem-2297	558	21	permits	permit	VERB
eurjchem-2297	558	22	unrestricted	unrestricted	ADJ
eurjchem-2297	558	23	non	non	ADJ
eurjchem-2297	558	24	-	-	ADJ
eurjchem-2297	558	25	commercial	commercial	ADJ
eurjchem-2297	558	26	use	use	NOUN
eurjchem-2297	558	27	,	,	PUNCT
eurjchem-2297	558	28	distribution	distribution	NOUN
eurjchem-2297	558	29	,	,	PUNCT
eurjchem-2297	558	30	and	and	CCONJ
eurjchem-2297	558	31	reproduction	reproduction	NOUN
eurjchem-2297	558	32	in	in	ADP
eurjchem-2297	558	33	any	any	DET
eurjchem-2297	558	34	medium	medium	NOUN
eurjchem-2297	558	35	,	,	PUNCT
eurjchem-2297	558	36	provided	provide	VERB
eurjchem-2297	558	37	the	the	DET
eurjchem-2297	558	38	original	original	ADJ
eurjchem-2297	558	39	work	work	NOUN
eurjchem-2297	558	40	is	be	AUX
eurjchem-2297	558	41	properly	properly	ADV
eurjchem-2297	558	42	cited	cite	VERB
eurjchem-2297	558	43	without	without	ADP
eurjchem-2297	558	44	any	any	DET
eurjchem-2297	558	45	further	further	ADJ
eurjchem-2297	558	46	permission	permission	NOUN
eurjchem-2297	558	47	from	from	ADP
eurjchem-2297	558	48	atlanta	atlanta	PROPN
eurjchem-2297	558	49	publishing	publishing	PROPN
eurjchem-2297	558	50	house	house	PROPN
eurjchem-2297	558	51	llc	llc	PROPN
eurjchem-2297	558	52	(	(	PUNCT
eurjchem-2297	558	53	european	european	PROPN
eurjchem-2297	558	54	journal	journal	PROPN
eurjchem-2297	558	55	of	of	ADP
eurjchem-2297	558	56	chemistry	chemistry	NOUN
eurjchem-2297	558	57	)	)	PUNCT
eurjchem-2297	558	58	.	.	PUNCT
eurjchem-2297	559	1	no	no	DET
eurjchem-2297	559	2	use	use	NOUN
eurjchem-2297	559	3	,	,	PUNCT
eurjchem-2297	559	4	distribution	distribution	NOUN
eurjchem-2297	559	5	or	or	CCONJ
eurjchem-2297	559	6	reproduction	reproduction	NOUN
eurjchem-2297	559	7	is	be	AUX
eurjchem-2297	559	8	permitted	permit	VERB
eurjchem-2297	559	9	which	which	PRON
eurjchem-2297	559	10	does	do	AUX
eurjchem-2297	559	11	not	not	PART
eurjchem-2297	559	12	comply	comply	VERB
eurjchem-2297	559	13	with	with	ADP
eurjchem-2297	559	14	these	these	DET
eurjchem-2297	559	15	terms	term	NOUN
eurjchem-2297	559	16	.	.	PUNCT
eurjchem-2297	560	1	permissions	permission	NOUN
eurjchem-2297	560	2	for	for	ADP
eurjchem-2297	560	3	commercial	commercial	ADJ
eurjchem-2297	560	4	use	use	NOUN
eurjchem-2297	560	5	of	of	ADP
eurjchem-2297	560	6	this	this	DET
eurjchem-2297	560	7	work	work	NOUN
eurjchem-2297	560	8	beyond	beyond	ADP
eurjchem-2297	560	9	the	the	DET
eurjchem-2297	560	10	scope	scope	NOUN
eurjchem-2297	560	11	of	of	ADP
eurjchem-2297	560	12	the	the	DET
eurjchem-2297	560	13	license	license	NOUN
eurjchem-2297	560	14	(	(	PUNCT
eurjchem-2297	560	15	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2297	560	16	)	)	PUNCT
eurjchem-2297	560	17	are	be	AUX
eurjchem-2297	560	18	administered	administer	VERB
eurjchem-2297	560	19	by	by	ADP
eurjchem-2297	560	20	atlanta	atlanta	PROPN
eurjchem-2297	560	21	publishing	publishing	PROPN
eurjchem-2297	560	22	house	house	PROPN
eurjchem-2297	560	23	llc	llc	PROPN
eurjchem-2297	560	24	(	(	PUNCT
eurjchem-2297	560	25	european	european	PROPN
eurjchem-2297	560	26	journal	journal	PROPN
eurjchem-2297	560	27	of	of	ADP
eurjchem-2297	560	28	chemistry	chemistry	NOUN
eurjchem-2297	560	29	)	)	PUNCT
eurjchem-2297	560	30	.	.	PUNCT
eurjchem-2297	561	1	http://wojast.org/wp-content/uploads/%20vol10-1/78_85_mkpenie-et-al.pdf	http://wojast.org/wp-content/uploads/%20vol10-1/78_85_mkpenie-et-al.pdf	PROPN
eurjchem-2297	561	2	http://wojast.org/wp-content/uploads/%20vol10-1/78_85_mkpenie-et-al.pdf	http://wojast.org/wp-content/uploads/%20vol10-1/78_85_mkpenie-et-al.pdf	NOUN
eurjchem-2297	561	3	https://www.jetir.org/papers/jetir1901468.pdf	https://www.jetir.org/papers/jetir1901468.pdf	NOUN
eurjchem-2297	561	4	https://doi.org/10.1007/s11356-022-20050%e2%80%932	https://doi.org/10.1007/s11356-022-20050%e2%80%932	PROPN
eurjchem-2297	561	5	https://doi.org/10.1007/s11356-022-20050%e2%80%932	https://doi.org/10.1007/s11356-022-20050%e2%80%932	PROPN
eurjchem-2297	561	6	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	PROPN
eurjchem-2297	561	7	http://creativecommons.org/licenses/by-nc/4.0	http://creativecommons.org/licenses/by-nc/4.0	PROPN
eurjchem-2297	561	8	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2297	561	9	1	1	NUM
eurjchem-2297	561	10	.	.	PUNCT
eurjchem-2297	561	11	introduction	introduction	NOUN
eurjchem-2297	561	12	2	2	NUM
eurjchem-2297	561	13	.	.	PUNCT
eurjchem-2297	561	14	computational	computational	ADJ
eurjchem-2297	561	15	methods	method	NOUN
eurjchem-2297	561	16	2.1	2.1	NUM
eurjchem-2297	561	17	.	.	PUNCT
eurjchem-2297	562	1	electronic	electronic	ADJ
eurjchem-2297	562	2	structures	structure	NOUN
eurjchem-2297	562	3	of	of	ADP
eurjchem-2297	562	4	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	562	5	2.2	2.2	NUM
eurjchem-2297	562	6	.	.	PUNCT
eurjchem-2297	563	1	adsorption	adsorption	NOUN
eurjchem-2297	563	2	studies	study	NOUN
eurjchem-2297	563	3	2.3	2.3	NUM
eurjchem-2297	563	4	.	.	PUNCT
eurjchem-2297	564	1	theoretical	theoretical	ADJ
eurjchem-2297	564	2	background	background	NOUN
eurjchem-2297	564	3	2.3.1	2.3.1	NUM
eurjchem-2297	564	4	.	.	PUNCT
eurjchem-2297	565	1	the	the	DET
eurjchem-2297	565	2	generalized	generalize	VERB
eurjchem-2297	565	3	gradient	gradient	NOUN
eurjchem-2297	565	4	approximation	approximation	NOUN
eurjchem-2297	565	5	(	(	PUNCT
eurjchem-2297	565	6	gga	gga	PROPN
eurjchem-2297	565	7	)	)	PUNCT
eurjchem-2297	565	8	2.3.2	2.3.2	NUM
eurjchem-2297	565	9	.	.	PUNCT
eurjchem-2297	566	1	molecular	molecular	ADJ
eurjchem-2297	566	2	mechanics	mechanic	NOUN
eurjchem-2297	566	3	method	method	VERB
eurjchem-2297	566	4	3	3	NUM
eurjchem-2297	566	5	.	.	NOUN
eurjchem-2297	566	6	results	result	NOUN
eurjchem-2297	566	7	and	and	CCONJ
eurjchem-2297	566	8	discussion	discussion	NOUN
eurjchem-2297	566	9	3.1	3.1	NUM
eurjchem-2297	566	10	.	.	PUNCT
eurjchem-2297	567	1	electronic	electronic	ADJ
eurjchem-2297	567	2	structures	structure	NOUN
eurjchem-2297	567	3	of	of	ADP
eurjchem-2297	567	4	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	567	5	3.1.1	3.1.1	NUM
eurjchem-2297	567	6	.	.	PUNCT
eurjchem-2297	568	1	the	the	DET
eurjchem-2297	568	2	functional	functional	ADJ
eurjchem-2297	568	3	effect	effect	NOUN
eurjchem-2297	568	4	3.1.2	3.1.2	NUM
eurjchem-2297	568	5	.	.	PUNCT
eurjchem-2297	569	1	the	the	DET
eurjchem-2297	569	2	k	k	ADJ
eurjchem-2297	569	3	-	-	PUNCT
eurjchem-2297	569	4	point	point	NOUN
eurjchem-2297	569	5	grid	grid	NOUN
eurjchem-2297	569	6	effect	effect	NOUN
eurjchem-2297	569	7	3.1.3	3.1.3	NUM
eurjchem-2297	569	8	.	.	PUNCT
eurjchem-2297	569	9	electronic	electronic	ADJ
eurjchem-2297	569	10	band	band	NOUN
eurjchem-2297	569	11	structure	structure	NOUN
eurjchem-2297	569	12	3.1.4	3.1.4	NUM
eurjchem-2297	569	13	.	.	PUNCT
eurjchem-2297	570	1	the	the	DET
eurjchem-2297	570	2	uv	uv	NOUN
eurjchem-2297	570	3	-	-	PUNCT
eurjchem-2297	570	4	vis	vis	X
eurjchem-2297	570	5	analysis	analysis	NOUN
eurjchem-2297	570	6	3.1.5	3.1.5	NUM
eurjchem-2297	570	7	.	.	PUNCT
eurjchem-2297	571	1	the	the	DET
eurjchem-2297	571	2	pdos	pdo	NOUN
eurjchem-2297	571	3	analysis	analysis	NOUN
eurjchem-2297	571	4	of	of	ADP
eurjchem-2297	571	5	bi5o7no3	bi5o7no3	PROPN
eurjchem-2297	571	6	3.2	3.2	NUM
eurjchem-2297	571	7	.	.	PUNCT
eurjchem-2297	572	1	adsorption	adsorption	NOUN
eurjchem-2297	572	2	studies	study	NOUN
eurjchem-2297	572	3	3.2.1	3.2.1	NUM
eurjchem-2297	572	4	.	.	PUNCT
eurjchem-2297	573	1	frontier	frontier	NOUN
eurjchem-2297	573	2	molecular	molecular	ADJ
eurjchem-2297	573	3	orbitals	orbital	NOUN
eurjchem-2297	573	4	of	of	ADP
eurjchem-2297	573	5	the	the	DET
eurjchem-2297	573	6	adsorbates	adsorbate	NOUN
eurjchem-2297	573	7	3.2.2	3.2.2	NUM
eurjchem-2297	573	8	.	.	PUNCT
eurjchem-2297	574	1	the	the	DET
eurjchem-2297	574	2	chemical	chemical	ADJ
eurjchem-2297	574	3	reactivity	reactivity	NOUN
eurjchem-2297	574	4	3.2.3	3.2.3	NUM
eurjchem-2297	574	5	.	.	PUNCT
eurjchem-2297	575	1	band	band	NOUN
eurjchem-2297	575	2	structures	structure	NOUN
eurjchem-2297	575	3	of	of	ADP
eurjchem-2297	575	4	dye	dye	NOUN
eurjchem-2297	575	5	/	/	SYM
eurjchem-2297	575	6	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	575	7	adsorption	adsorption	NOUN
eurjchem-2297	575	8	systems	system	NOUN
eurjchem-2297	575	9	3.2.4	3.2.4	NUM
eurjchem-2297	575	10	.	.	PUNCT
eurjchem-2297	576	1	the	the	DET
eurjchem-2297	576	2	pdos	pdo	NOUN
eurjchem-2297	576	3	analysis	analysis	NOUN
eurjchem-2297	576	4	of	of	ADP
eurjchem-2297	576	5	the	the	DET
eurjchem-2297	576	6	dye	dye	NOUN
eurjchem-2297	576	7	/	/	SYM
eurjchem-2297	576	8	bi5o7no3	bi5o7no3	NOUN
eurjchem-2297	576	9	adsorption	adsorption	NOUN
eurjchem-2297	576	10	systems	system	NOUN
eurjchem-2297	576	11	3.2.5	3.2.5	NUM
eurjchem-2297	576	12	.	.	PUNCT
eurjchem-2297	577	1	the	the	DET
eurjchem-2297	577	2	electrostatic	electrostatic	ADJ
eurjchem-2297	577	3	potential	potential	ADJ
eurjchem-2297	577	4	surface	surface	NOUN
eurjchem-2297	577	5	map	map	NOUN
eurjchem-2297	577	6	3.2.6	3.2.6	NUM
eurjchem-2297	577	7	.	.	PUNCT
eurjchem-2297	578	1	adsorption	adsorption	NOUN
eurjchem-2297	578	2	energies	energy	NOUN
eurjchem-2297	578	3	4	4	NUM
eurjchem-2297	578	4	.	.	PUNCT
eurjchem-2297	579	1	conclusions	conclusion	NOUN
eurjchem-2297	579	2	disclosure	disclosure	NOUN
eurjchem-2297	579	3	statement	statement	NOUN
eurjchem-2297	579	4	orcid	orcid	NOUN
eurjchem-2297	579	5	and	and	CCONJ
eurjchem-2297	579	6	email	email	NOUN
eurjchem-2297	579	7	references	reference	NOUN
eurjchem-2297	579	8	printfield10	printfield10	PROPN
eurjchem-2297	579	9	:	:	PUNCT
eurjchem-2297	579	10	printfield11	printfield11	NOUN
eurjchem-2297	579	11	:	:	PUNCT
eurjchem-2297	579	12	printfield12	printfield12	PROPN
eurjchem-2297	579	13	:	:	PUNCT
eurjchem-2297	579	14	printfield13	printfield13	VERB
eurjchem-2297	579	15	:	:	PUNCT
eurjchem-2297	579	16	printfield14	printfield14	NOUN
eurjchem-2297	579	17	:	:	PUNCT
eurjchem-2297	579	18	printfield15	printfield15	NOUN
eurjchem-2297	579	19	:	:	PUNCT
eurjchem-2297	579	20	printfield16	printfield16	ADJ
eurjchem-2297	579	21	:	:	PUNCT
eurjchem-2297	579	22	printfield17	printfield17	NOUN
eurjchem-2297	579	23	:	:	PUNCT
eurjchem-2297	579	24	printfield18	printfield18	NOUN
eurjchem-2297	579	25	:	:	PUNCT
eurjchem-2297	579	26	printfield19	printfield19	NOUN
eurjchem-2297	579	27	:	:	PUNCT
eurjchem-2297	579	28	printfield110	printfield110	PROPN
eurjchem-2297	579	29	:	:	PUNCT
eurjchem-2297	579	30	printfield111	printfield111	PROPN
eurjchem-2297	579	31	:	:	PUNCT
eurjchem-2297	579	32	printfield112	printfield112	PROPN
eurjchem-2297	579	33	:	:	PUNCT
eurjchem-2297	579	34	printfield113	printfield113	ADJ
eurjchem-2297	579	35	:	:	PUNCT
eurjchem-2297	579	36	printfield20	printfield20	PROPN
eurjchem-2297	579	37	:	:	PUNCT
eurjchem-2297	579	38	printfield21	printfield21	ADJ
eurjchem-2297	579	39	:	:	PUNCT
eurjchem-2297	579	40	printfield22	printfield22	NOUN
eurjchem-2297	579	41	:	:	PUNCT
eurjchem-2297	579	42	printfield23	printfield23	NOUN
eurjchem-2297	579	43	:	:	PUNCT
eurjchem-2297	579	44	printfield24	printfield24	NOUN
eurjchem-2297	579	45	:	:	PUNCT
eurjchem-2297	579	46	printfield25	printfield25	NOUN
eurjchem-2297	579	47	:	:	PUNCT
eurjchem-2297	579	48	printfield26	printfield26	ADJ
eurjchem-2297	579	49	:	:	PUNCT
eurjchem-2297	579	50	printfield27	printfield27	NOUN
eurjchem-2297	579	51	:	:	PUNCT
eurjchem-2297	579	52	printfield28	printfield28	NOUN
eurjchem-2297	579	53	:	:	PUNCT
eurjchem-2297	579	54	printfield29	printfield29	ADV
eurjchem-2297	579	55	:	:	PUNCT
eurjchem-2297	579	56	printfield210	printfield210	PROPN
eurjchem-2297	579	57	:	:	PUNCT
eurjchem-2297	579	58	printfield211	printfield211	PROPN
eurjchem-2297	579	59	:	:	PUNCT
eurjchem-2297	579	60	printfield212	printfield212	PROPN
eurjchem-2297	579	61	:	:	PUNCT
eurjchem-2297	579	62	printfield213	printfield213	PROPN
eurjchem-2297	579	63	:	:	PUNCT