The chemical reactivity and QSPR of organic compounds applied to dye-sensitized solar cells using DFT

The structural and electronic properties were calculated for seventy organic compounds used as dye sensitizers in solar cells, applying the B3LYP exchange-correlation energy functional with the 6-311G∗∗ basis set. Moreover, the present study proposes two new quantitative structure-property relations...

Full description

Saved in:
Bibliographic Details
Published inJournal of molecular graphics & modelling Vol. 104; p. 107852
Main Authors Zárate Hernández, Luis A., Camacho-Mendoza, Rosa L., González-Montiel, Simplicio, Cruz-Borbolla, Julián
Format Journal Article
LanguageEnglish
Published United States Elsevier Inc 01.05.2021
Subjects
DFT calculations
Donor-π-Acceptor
Dye-sensitized solar cells
Organic sensitizers
Donor-π-Acceptor
Dye-sensitized solar cells
Organic sensitizers
DFT calculations
Online AccessGet full text

Cover

Abstract The structural and electronic properties were calculated for seventy organic compounds used as dye sensitizers in solar cells, applying the B3LYP exchange-correlation energy functional with the 6-311G∗∗ basis set. Moreover, the present study proposes two new quantitative structure-property relationship (QSPR) models that enable the prediction of the power conversion efficiency (PCE) and maximum absorption wavelength (λmax) of these systems, the two QSPR models were validated using the coefficient of determination (R2) of 0.62 for both models with the leave-one-out cross-validation correlation coefficient (Q2LOO) of 0.55 and 0.57, respectively. Furthermore, applicability domain analysis was conducted in order to identify the related compounds via the extrapolation of the model. [Display omitted] •The reactivity of organic compounds is ascertained using Density Functional Reactivity Theory (DFRT).•Quantitative Structure Property Relationship (QSPR) models are used to predict PCE and λmax.•Hardness is found to be an important electronic descriptor for measuring PCE and λmax.
AbstractList The structural and electronic properties were calculated for seventy organic compounds used as dye sensitizers in solar cells, applying the B3LYP exchange-correlation energy functional with the 6-311G∗∗ basis set. Moreover, the present study proposes two new quantitative structure-property relationship (QSPR) models that enable the prediction of the power conversion efficiency (PCE) and maximum absorption wavelength (λmax) of these systems, the two QSPR models were validated using the coefficient of determination (R2) of 0.62 for both models with the leave-one-out cross-validation correlation coefficient (Q2LOO) of 0.55 and 0.57, respectively. Furthermore, applicability domain analysis was conducted in order to identify the related compounds via the extrapolation of the model. [Display omitted] •The reactivity of organic compounds is ascertained using Density Functional Reactivity Theory (DFRT).•Quantitative Structure Property Relationship (QSPR) models are used to predict PCE and λmax.•Hardness is found to be an important electronic descriptor for measuring PCE and λmax.
The structural and electronic properties were calculated for seventy organic compounds used as dye sensitizers in solar cells, applying the B3LYP exchange-correlation energy functional with the 6-311G∗∗ basis set. Moreover, the present study proposes two new quantitative structure-property relationship (QSPR) models that enable the prediction of the power conversion efficiency (PCE) and maximum absorption wavelength (λ ) of these systems, the two QSPR models were validated using the coefficient of determination (R ) of 0.62 for both models with the leave-one-out cross-validation correlation coefficient (Q ) of 0.55 and 0.57, respectively. Furthermore, applicability domain analysis was conducted in order to identify the related compounds via the extrapolation of the model.
ArticleNumber 107852
Author Camacho-Mendoza, Rosa L.
González-Montiel, Simplicio
Cruz-Borbolla, Julián
Zárate Hernández, Luis A.
Author_xml – sequence: 1
  givenname: Luis A.
  surname: Zárate Hernández
  fullname: Zárate Hernández, Luis A.
– sequence: 2
  givenname: Rosa L.
  surname: Camacho-Mendoza
  fullname: Camacho-Mendoza, Rosa L.
– sequence: 3
  givenname: Simplicio
  surname: González-Montiel
  fullname: González-Montiel, Simplicio
– sequence: 4
  givenname: Julián
  surname: Cruz-Borbolla
  fullname: Cruz-Borbolla, Julián
  email: jcruz@uaeh.edu.mx
BackLink https://www.ncbi.nlm.nih.gov/pubmed/33556645$$D View this record in MEDLINE/PubMed
BookMark eNp9kM1v1DAQxS1URD_gH-CAfOSSxZ9xVuKCCm2RKtHCcrac8WTrVWIHO6m0_PVktaXHnmY0eu_pze-cnMQUkZD3nK044_Wn3Wo3bIeVYIIvB9No8Yqc8cbISgklT5adrWUlRS1PyXkpO8aYbJh5Q06l1LqulT4juHlACg84BHA9zehgCo9h2lMXPb3_dfeTpo6mvHUxAIU0jGmOvlA3jn1AT6dE_R6rgrGEKfxdLiX1LlPAvi90LiFu6derzVvyunN9wXdP84L8vvq2ubypbn9cf7_8cluB1PVUoXIeBGsAnONL006ido6ZtddNozqmWF0bKaBmqmWtZhzW0rQOjVQgWinlBfl4zB1z-jNjmewQyqGLi5jmYoVqjFHaGL5IxVEKOZWSsbNjDoPLe8uZPeC1O3vAaw947RHvYvrwlD-3A_pny3-ei-DzUYDLl48Bsy0QMAL6kBEm61N4Kf8fzN6NFQ
CitedBy_id crossref_primary_10_1007_s11144_023_02524_7
Cites_doi 10.1021/j100364a071
10.1016/j.jpowsour.2010.03.031
10.1021/cr9904009
10.1016/j.solener.2018.10.061
10.1038/nature11067
10.1002/qua.25385
10.1016/S0927-0248(98)00201-3
10.1016/j.dyepig.2014.10.026
10.1088/0953-8984/26/19/195302
10.1039/C3MH00098B
10.1021/cm0349708
10.1016/S0927-0248(03)00113-2
10.3390/ijms17040487
10.1002/app.34395
10.1177/026119290503300209
10.1039/b302552g
10.1002/jcc.23485
10.1080/00031305.1978.10479237
10.1016/j.jphotochem.2004.10.016
10.1016/S0379-6779(02)01227-4
10.1021/cr400606n
10.1021/ja800066y
10.1021/ct300849w
10.3390/computation5010002
10.1016/j.heliyon.2020.e03620
10.1016/S1093-3263(01)00123-1
10.1590/S0103-50532009000400021
10.1021/ja066376f
10.1016/j.tet.2006.12.082
10.1016/j.futures.2015.03.003
10.4018/IJQSPR.20200701.oa1
10.1021/ci015504a
10.1016/j.saa.2010.03.027
10.1016/j.tet.2007.02.018
10.1021/cm070617g
10.1021/ct401002w
10.1016/j.jmgm.2020.107700
10.1023/A:1015952613760
10.1021/cr5000893
10.1016/j.saa.2012.11.097
10.1016/j.jphotochem.2003.12.018
10.1039/b300083b
10.1021/jp026963x
10.1016/j.tet.2007.08.058
10.1016/j.tet.2007.06.061
10.1021/jo0625150
10.1016/0047-2670(79)80037-4
10.1002/adma.200601020
10.1016/j.solmat.2012.07.006
10.3390/ma6062372
10.1107/S1600576717013802
10.1039/C5CP04624F
10.1021/ci00028a014
10.1002/jcc.23886
10.1039/f19807601138
10.1039/b001517m
10.1021/ic00277a030
10.1063/1.464913
10.1016/j.tet.2008.08.045
10.1021/jp065459f
10.1016/j.jmgm.2014.10.006
10.1016/j.solener.2019.03.092
10.1002/qsar.200610151
10.1016/j.solmat.2004.10.003
10.1063/1.1677527
10.1038/s41598-018-29368-9
10.1023/A:1021372108686
10.1016/j.tet.2006.12.013
ContentType Journal Article
Copyright 2021 Elsevier Inc.
Copyright © 2021 Elsevier Inc. All rights reserved.
Copyright_xml – notice: 2021 Elsevier Inc.
– notice: Copyright © 2021 Elsevier Inc. All rights reserved.
DBID NPM
AAYXX
CITATION
7X8
DOI 10.1016/j.jmgm.2021.107852
DatabaseName PubMed
CrossRef
MEDLINE - Academic
DatabaseTitle PubMed
CrossRef
MEDLINE - Academic
DatabaseTitleList
PubMed
Database_xml – sequence: 1
  dbid: NPM
  name: PubMed
  url: https://proxy.k.utb.cz/login?url=http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?db=PubMed
  sourceTypes: Index Database
DeliveryMethod fulltext_linktorsrc
Discipline Chemistry
EISSN 1873-4243
EndPage 107852
ExternalDocumentID 10_1016_j_jmgm_2021_107852
33556645
S1093326321000218
Genre Journal Article
GroupedDBID ---
--K
--M
.DC
.~1
0R~
1B1
1RT
1~.
1~5
29L
4.4
457
4G.
53G
5GY
5VS
7-5
71M
8P~
AACTN
AAEDT
AAEDW
AAIAV
AAIKJ
AAKOC
AALRI
AAOAW
AAQFI
AAQXK
AARLI
AATCM
AAXUO
AAYFN
ABBOA
ABFNM
ABJNI
ABMAC
ABNEU
ABXDB
ABYKQ
ABZDS
ACDAQ
ACFVG
ACGFS
ACNNM
ACRLP
ACZNC
ADBBV
ADECG
ADEZE
ADJOM
ADMUD
AEBSH
AEKER
AENEX
AFKWA
AFTJW
AFXIZ
AFZHZ
AGHFR
AGUBO
AGYEJ
AHZHX
AIALX
AIEXJ
AIKHN
AITUG
AIVDX
AJBFU
AJOXV
AJSZI
ALCLG
ALMA_UNASSIGNED_HOLDINGS
AMFUW
AMRAJ
AOUOD
ASPBG
AVWKF
AXJTR
AZFZN
BKOJK
BLXMC
CS3
DU5
EBS
EFJIC
EFLBG
EJD
EO8
EO9
EP2
EP3
F5P
FDB
FEDTE
FGOYB
FIRID
FLBIZ
FNPLU
FYGXN
G-Q
GBLVA
GBOLZ
HVGLF
HZ~
IHE
J1W
KOM
M41
MO0
N9A
O-L
O9-
OAUVE
OGGZJ
OGIMB
OZT
P-8
P-9
P2P
PC.
Q38
R2-
RIG
RNS
ROL
RPZ
SCB
SDF
SDG
SDP
SES
SEW
SPC
SPCBC
SSK
SSP
SSQ
SSV
SSZ
T5K
UHS
~G-
AAXKI
AFJKZ
AKRWK
NPM
AAYXX
CITATION
7X8
ID FETCH-LOGICAL-c356t-e4adc208ccaa1807f3e5aa079d5884f04066732c604b0b501c937bae734c2b333
IEDL.DBID AIKHN
ISSN 1093-3263
IngestDate Fri Oct 25 23:10:59 EDT 2024
Thu Sep 26 20:33:46 EDT 2024
Sat Sep 28 08:38:53 EDT 2024
Fri Feb 23 02:46:39 EST 2024
IsPeerReviewed true
IsScholarly true
Keywords Donor-π-Acceptor
Dye-sensitized solar cells
Organic sensitizers
DFT calculations
Language English
License Copyright © 2021 Elsevier Inc. All rights reserved.
LinkModel DirectLink
MergedId FETCHMERGED-LOGICAL-c356t-e4adc208ccaa1807f3e5aa079d5884f04066732c604b0b501c937bae734c2b333
Notes ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
PMID 33556645
PQID 2487745771
PQPubID 23479
PageCount 1
ParticipantIDs proquest_miscellaneous_2487745771
crossref_primary_10_1016_j_jmgm_2021_107852
pubmed_primary_33556645
elsevier_sciencedirect_doi_10_1016_j_jmgm_2021_107852
PublicationCentury 2000
PublicationDate May 2021
2021-May
2021-05-00
20210501
PublicationDateYYYYMMDD 2021-05-01
PublicationDate_xml – month: 05
  year: 2021
  text: May 2021
PublicationDecade 2020
PublicationPlace United States
PublicationPlace_xml – name: United States
PublicationTitle Journal of molecular graphics & modelling
PublicationTitleAlternate J Mol Graph Model
PublicationYear 2021
Publisher Elsevier Inc
Publisher_xml – name: Elsevier Inc
References Hara, Sato, Katoh, Furube, Ohga, Shinpo, Suga, Sayama, Sugihara, Arakawa (bib19) 2003; 107
Bai, Mora-Seró, De Angelis, Bisquert, Wang (bib7) 2014; 114
El-Shishtawy, Elroby, Asiri, Müllen (bib53) 2016; 17
Madugula, Yarasi (bib10) 2017; 117
Wang, Cui, Hara, Dan-oh, Kasada, Shinpo (bib35) 2007; 19
Golbraikh, Tropsha (bib50) 2002; 20
Gázquez, Cedillo, Vela (bib48) 2007; 111
Guo, Diao, Ren, Meng, Tian, Cai (bib22) 2005; 88
Gao, Kong, Jia, Jian, Wang, Bai, Zhang (bib58) 2018; 176
Pearson (bib47) 1988; 27
Ziarani, Moradi, Lashgari, Kruger (bib54) 2018; vol. 16
Abas, Kalair, Khan (bib1) 2015; 69
Choi, Lee, Song, Song, Ko (bib28) 2007; 63
Chen, Yang, Tian, Wang, Hagfeldt, Sun (bib18) 2007; 19
Sayama, Tsukagoshi, Mori, Hara, Ohga, Shinpou, Abe, Suga, Arakawa (bib21) 2003; 80
Kar, Roy, Leszczynska, Leszczynski (bib15) 2016; 5
Kim, Choi, Song, Kang, Ko (bib32) 2007; 63
Bredas (bib71) 2014; 1
Wright, Uddin (bib2) 2012; 107
Costa, Ondar, Versiane, Ramos, Santos, Martin, Raniero, Bussi, Téllez Soto (bib45) 2013; 105
Gaus, Goez, Elstner (bib39) 2013; 9
Golbraikh, Tropsha (bib63) 2000; 5
Hoaglin, Welsch (bib51) 1978; 32
Netzeva, Worth, Aldenberg, Benigni, Cronin, Gramatica, Jaworska, Kahn, Klopman, Marchant, Myatt, Nikolova-Jeliazkova, Patlewicz, Perkins, Roberts, Schultz, Stanton, van de Sandt, Tong, Veith, Yang (bib67) 2005; 33
Venkatraman, Abburu, Alsberg (bib13) 2015; 17
Horiuchi, Miura, Uchida (bib26) 2004; 164
Kim, Lee, Kang, Ko (bib30) 2007; 63
Consonni, Todeschini, Pavan (bib73) 2002; 42
Tomasi, Mennucci, Cammi (bib46) 2005; 105
Frisch, Trucks, Schlegel, Scuseria, Robb, Cheeseman, Scalmani, Barone, Petersson, Nakatsuji, Li, Caricato, Marenich, Bloino, Janesko, Gomperts, Mennucci, Hratchian, Ortiz, Izmaylov, Sonnenberg, Williams-Young, Ding, Lipparini, Egidi, Goings, Peng, Petrone, Henderson, Ranasinghe, Zakrzewski, Gao, Rega, Zheng, Liang, Hada, Ehara, Toyota, Fukuda, Hasegawa, Ishida, Nakajima, Honda, Kitao, Nakai, Vreven, Throssell, Montgomery, Peralta, Ogliaro, Bearpark, Heyd, Brothers, Kudin, Staroverov, Keith, Kobayashi, Normand, Raghavachari, Rendell, Burant, Iyengar, Tomasi, Cossi, Millam, Klene, Adamo, Cammi, Ochterski, Martin, Morokuma, Farkas, Foresman, Fox (bib40) 2016
Hall, Kier (bib75) 1995; 35
Becke (bib41) 1993; 98
El Assyry, Lamsayah, Warad, Touzani, Bentiss, Zarroukf (bib43) 2020; 6
Kiralj, Ferreira (bib65) 2009; 20
Kim, Lee, Kang, Ko, Yum, Fantacci, De Angelis, Di Censo, Nazeeruddin, Grätzel (bib27) 2006; 128
Venkatraman, Åstrand, Alsberg (bib12) 2013; 35
Chung, Lee, He, Chang, Kanatzidis (bib55) 2012; 485
Choi, Lee, Song, Kang, Ko (bib29) 2007; 63
Chen, Guo, Peng, Guo, Xu, Shi, Liang, Wang, Gao, Sun, Cai (bib23) 2005; 171
Herrmann, Pichat (bib3) 1980; 1
Venkatraman, Alsberg (bib14) 2015; 114
Oprea, Panait, Cimpoesu, Ferbinteanu, Gîrţu (bib62) 2013; 6
Xu, Zhang, Wang, Liang, Wang, Shen, Xua (bib11) 2010; 76
Yan, Yang, Albijanic, Zhou, Zhou, Zhu (bib9) 2019; 184
Niu (bib57) 2016; 88
Wang, Mallouk (bib4) 1990; 94
Gramatica (bib49) 2020; 5
Kier, Hall (bib74) 1990; 7
Kitamura, Ikeda, Shigaki, Inoue, Anderson, Ai, Lian, Yanagida (bib36) 2004; 16
Gramatica (bib69) 2007; 26
Kim, Kang, Song, Kang, Ko (bib33) 2008; 64
Ferré (bib52) 2009
Todeschini, Consonni (bib64) 2000
Hehre, Ditchfield, Pople (bib42) 1972; 56
Roy, Kar, Leszczynski (bib59) 2018; 8
Ghomisheh, Gorji, Sobati (bib76) 2020
Adeniji, Uba, Uzairu, Arthur (bib66) 2019
Kim, Choi, Baik, Song, Kang, Ko (bib31) 2007; 63
Devinyak, Havrylyuk, Lesyk (bib72) 2014; 54
Zhao, Jun, Song Wang, Zhang, Cao, Yang, Wang, Xiao (bib37) 1999; 58
Gramatica (bib68) 2013
Yao, Shan, Li, Yin, Huang (bib25) 2003; 27
Bard (bib5) 1979; 10
Hübschle, van Smaalen (bib56) 2017; 50
O’Rourke, Bowler (bib61) 2014; 26
Meng, Yao, Shen, Li, Huang, Chen, Tian (bib20) 2003; 137
Mikroyannidis, Roy, Sharma (bib60) 2010; 195
Todeschini, Consonni, Gramatica (bib70) 2009
Hagberg, Yum, Lee, De Angelis, Marinado, Karlsson, Humphry-Baker, Sun, Hagfeldt, Grätzel, Nazeeruddin (bib24) 2008; 130
Yao, Meng, Li, Tian, Huang (bib16) 2003; 13
Sayama, Hara, Mori, Satsuki, Suga, Tsukagoshi, Abe, Sugihara, Arakawa (bib34) 2000
Jung, Lee, Song, Song, Kang, Ko (bib17) 2007; 72
El Malki, Bouzzine, Bejjit, Haddad, Hamidi, Bouachrine (bib44) 2011; 122
Gaus, Lu, Elstner, Cui (bib38) 2014; 10
Li, Zhong, Li, Gao, Cui, Gao, Hu, Lu, Su, Li (bib8) 2015; 36
Kapilashrami, Zhang, Liu, Hagfeldt, Guo (bib6) 2014; 114
Tomasi (10.1016/j.jmgm.2021.107852_bib46) 2005; 105
Xu (10.1016/j.jmgm.2021.107852_bib11) 2010; 76
Hübschle (10.1016/j.jmgm.2021.107852_bib56) 2017; 50
Gázquez (10.1016/j.jmgm.2021.107852_bib48) 2007; 111
Kiralj (10.1016/j.jmgm.2021.107852_bib65) 2009; 20
Golbraikh (10.1016/j.jmgm.2021.107852_bib63) 2000; 5
Pearson (10.1016/j.jmgm.2021.107852_bib47) 1988; 27
Netzeva (10.1016/j.jmgm.2021.107852_bib67) 2005; 33
Chen (10.1016/j.jmgm.2021.107852_bib18) 2007; 19
Herrmann (10.1016/j.jmgm.2021.107852_bib3) 1980; 1
El Assyry (10.1016/j.jmgm.2021.107852_bib43) 2020; 6
Todeschini (10.1016/j.jmgm.2021.107852_bib70) 2009
Kim (10.1016/j.jmgm.2021.107852_bib27) 2006; 128
El-Shishtawy (10.1016/j.jmgm.2021.107852_bib53) 2016; 17
Gramatica (10.1016/j.jmgm.2021.107852_bib68) 2013
Kar (10.1016/j.jmgm.2021.107852_bib15) 2016; 5
Hehre (10.1016/j.jmgm.2021.107852_bib42) 1972; 56
Roy (10.1016/j.jmgm.2021.107852_bib59) 2018; 8
Consonni (10.1016/j.jmgm.2021.107852_bib73) 2002; 42
Gaus (10.1016/j.jmgm.2021.107852_bib38) 2014; 10
Golbraikh (10.1016/j.jmgm.2021.107852_bib50) 2002; 20
Hara (10.1016/j.jmgm.2021.107852_bib19) 2003; 107
Frisch (10.1016/j.jmgm.2021.107852_bib40) 2016
Gaus (10.1016/j.jmgm.2021.107852_bib39) 2013; 9
Kier (10.1016/j.jmgm.2021.107852_bib74) 1990; 7
Kapilashrami (10.1016/j.jmgm.2021.107852_bib6) 2014; 114
Costa (10.1016/j.jmgm.2021.107852_bib45) 2013; 105
Hoaglin (10.1016/j.jmgm.2021.107852_bib51) 1978; 32
Choi (10.1016/j.jmgm.2021.107852_bib28) 2007; 63
Bredas (10.1016/j.jmgm.2021.107852_bib71) 2014; 1
Kim (10.1016/j.jmgm.2021.107852_bib32) 2007; 63
Ghomisheh (10.1016/j.jmgm.2021.107852_bib76) 2020
Sayama (10.1016/j.jmgm.2021.107852_bib34) 2000
Yao (10.1016/j.jmgm.2021.107852_bib25) 2003; 27
Becke (10.1016/j.jmgm.2021.107852_bib41) 1993; 98
Guo (10.1016/j.jmgm.2021.107852_bib22) 2005; 88
Devinyak (10.1016/j.jmgm.2021.107852_bib72) 2014; 54
Todeschini (10.1016/j.jmgm.2021.107852_bib64) 2000
Yao (10.1016/j.jmgm.2021.107852_bib16) 2003; 13
Yan (10.1016/j.jmgm.2021.107852_bib9) 2019; 184
Jung (10.1016/j.jmgm.2021.107852_bib17) 2007; 72
Gao (10.1016/j.jmgm.2021.107852_bib58) 2018; 176
Venkatraman (10.1016/j.jmgm.2021.107852_bib14) 2015; 114
Oprea (10.1016/j.jmgm.2021.107852_bib62) 2013; 6
Abas (10.1016/j.jmgm.2021.107852_bib1) 2015; 69
Wright (10.1016/j.jmgm.2021.107852_bib2) 2012; 107
Bai (10.1016/j.jmgm.2021.107852_bib7) 2014; 114
Mikroyannidis (10.1016/j.jmgm.2021.107852_bib60) 2010; 195
Kitamura (10.1016/j.jmgm.2021.107852_bib36) 2004; 16
Gramatica (10.1016/j.jmgm.2021.107852_bib49) 2020; 5
Kim (10.1016/j.jmgm.2021.107852_bib31) 2007; 63
Gramatica (10.1016/j.jmgm.2021.107852_bib69) 2007; 26
Bard (10.1016/j.jmgm.2021.107852_bib5) 1979; 10
Sayama (10.1016/j.jmgm.2021.107852_bib21) 2003; 80
Ferré (10.1016/j.jmgm.2021.107852_bib52) 2009
Adeniji (10.1016/j.jmgm.2021.107852_bib66) 2019
Choi (10.1016/j.jmgm.2021.107852_bib29) 2007; 63
O’Rourke (10.1016/j.jmgm.2021.107852_bib61) 2014; 26
Horiuchi (10.1016/j.jmgm.2021.107852_bib26) 2004; 164
El Malki (10.1016/j.jmgm.2021.107852_bib44) 2011; 122
Meng (10.1016/j.jmgm.2021.107852_bib20) 2003; 137
Ziarani (10.1016/j.jmgm.2021.107852_bib54) 2018; vol. 16
Chung (10.1016/j.jmgm.2021.107852_bib55) 2012; 485
Chen (10.1016/j.jmgm.2021.107852_bib23) 2005; 171
Venkatraman (10.1016/j.jmgm.2021.107852_bib13) 2015; 17
Niu (10.1016/j.jmgm.2021.107852_bib57) 2016; 88
Wang (10.1016/j.jmgm.2021.107852_bib4) 1990; 94
Li (10.1016/j.jmgm.2021.107852_bib8) 2015; 36
Venkatraman (10.1016/j.jmgm.2021.107852_bib12) 2013; 35
Madugula (10.1016/j.jmgm.2021.107852_bib10) 2017; 117
Wang (10.1016/j.jmgm.2021.107852_bib35) 2007; 19
Kim (10.1016/j.jmgm.2021.107852_bib30) 2007; 63
Hagberg (10.1016/j.jmgm.2021.107852_bib24) 2008; 130
Zhao (10.1016/j.jmgm.2021.107852_bib37) 1999; 58
Kim (10.1016/j.jmgm.2021.107852_bib33) 2008; 64
Hall (10.1016/j.jmgm.2021.107852_bib75) 1995; 35
References_xml – volume: 1
  start-page: 1138
  year: 1980
  end-page: 1146
  ident: bib3
  article-title: Heterogeneous photocatalysis. Oxidation of halide ions by oxygen in ultraviolet irradiated aqueous suspension of titanium dioxide
  publication-title: J. Chem. Soc., Faraday Trans.
  contributor:
    fullname: Pichat
– volume: 114
  start-page: 10095
  year: 2014
  end-page: 10130
  ident: bib7
  article-title: Titanium dioxide nanomaterials for photovoltaic applications
  publication-title: Chem. Rev.
  contributor:
    fullname: Wang
– volume: 88
  year: 2016
  ident: bib57
  article-title: The adsorption geometry and electronic structure of organic dye molecule on TiO2(101) surface from first principles calculations
  publication-title: MATEC Web of Conferences
  contributor:
    fullname: Niu
– volume: 63
  start-page: 1553
  year: 2007
  end-page: 1559
  ident: bib28
  article-title: Synthesis of new julolidine dyes having bithiophene derivatives for solar cell
  publication-title: Tetrahedron
  contributor:
    fullname: Ko
– volume: 42
  start-page: 682
  year: 2002
  end-page: 692
  ident: bib73
  article-title: Structure/response correlations and similarity/diversity analysis by GETAWAY descriptors. 1. Theory of the novel 3D molecular descriptors
  publication-title: J. Chem. Inf. Comput. Sci.
  contributor:
    fullname: Pavan
– volume: 35
  start-page: 214
  year: 2013
  end-page: 226
  ident: bib12
  article-title: Quantitative structure-property relationship modeling of Grätzel solar cell dyes
  publication-title: J. Comput. Chem.
  contributor:
    fullname: Alsberg
– volume: 63
  start-page: 9206
  year: 2007
  end-page: 9212
  ident: bib32
  article-title: Novel conjugated organic dyes containing bis-dimethylfluorenyl amino phenyl thiophene for efficient solar cell
  publication-title: Tetrahedron
  contributor:
    fullname: Ko
– volume: 98
  start-page: 5648
  year: 1993
  end-page: 5652
  ident: bib41
  article-title: Density-functional thermochemistry. III. The role of exact exchange
  publication-title: J. Chem. Phys.
  contributor:
    fullname: Becke
– volume: 20
  start-page: 269
  year: 2002
  end-page: 276
  ident: bib50
  article-title: Beware of q2!
  publication-title: J. Mol. Graph. Model.
  contributor:
    fullname: Tropsha
– volume: 63
  start-page: 3115
  year: 2007
  end-page: 3121
  ident: bib29
  article-title: Novel organic dyes containing bis-dimethylfluorenyl amino benzo[b]thiophene for highly efficient dye-sensitized solar cell
  publication-title: Tetrahedron
  contributor:
    fullname: Ko
– volume: 64
  start-page: 10417
  year: 2008
  end-page: 10424
  ident: bib33
  article-title: Molecular engineering of organic sensitizers containing indole moiety for dye-sensitized solar cells
  publication-title: Tetrahedron
  contributor:
    fullname: Ko
– volume: 105
  start-page: 2999
  year: 2005
  end-page: 3094
  ident: bib46
  article-title: Quantum mechanical continuum solvation models
  publication-title: Chem. Rev.
  contributor:
    fullname: Cammi
– volume: 171
  start-page: 231
  year: 2005
  end-page: 236
  ident: bib23
  article-title: Novel cyanine dyes with different methine chains as sensitizers for nanocrystalline solar cell
  publication-title: J. Photochem. Photobiol., A
  contributor:
    fullname: Cai
– volume: 76
  start-page: 239
  year: 2010
  end-page: 247
  ident: bib11
  article-title: QSPR study of absorption maxima of organic dyes for dye-sensitized solar cells based on 3D descriptors
  publication-title: Spectrochim. Acta, Part A
  contributor:
    fullname: Xua
– volume: 6
  start-page: 2372
  year: 2013
  end-page: 2392
  ident: bib62
  article-title: Density functional theory (DFT) study of coumarin-based dyes adsorbed on TiO
  publication-title: Materials
  contributor:
    fullname: Gîrţu
– volume: 122
  start-page: 3351
  year: 2011
  end-page: 3360
  ident: bib44
  article-title: Density functional theory [B3LYP/6-311G(d,p)] study of a new copolymer based on carbazole and (3,4-Ethylenedioxythiophene) in their aromatic and polaronic states
  publication-title: J. Appl. Polym. Sci.
  contributor:
    fullname: Bouachrine
– volume: 54
  start-page: 194
  year: 2014
  end-page: 203
  ident: bib72
  article-title: 3D-MoRSE descriptors explained
  publication-title: J. Mol. Graph. Model.
  contributor:
    fullname: Lesyk
– volume: 13
  start-page: 1048
  year: 2003
  end-page: 1053
  ident: bib16
  article-title: Photoelectric conversion properties of four novel carboxylated hemicyanine dyes on TiO
  publication-title: J. Mater. Chem.
  contributor:
    fullname: Huang
– volume: 10
  start-page: 1518
  year: 2014
  end-page: 1537
  ident: bib38
  article-title: Parameterization of DFTB3/3OB for sulfur and phosphorus for chemical and biological applications
  publication-title: J. Chem. Theor. Comput.
  contributor:
    fullname: Cui
– volume: 33
  start-page: 155
  year: 2005
  end-page: 173
  ident: bib67
  article-title: Current status of methods for defining the applicability domain of (quantitative) structure-activity relationships
  publication-title: Altern. Lab. Anim.
  contributor:
    fullname: Yang
– volume: 485
  start-page: 486
  year: 2012
  end-page: 489
  ident: bib55
  article-title: All-solid-state dye-sensitized solar cells with high efficiency
  publication-title: Nature
  contributor:
    fullname: Kanatzidis
– volume: 195
  start-page: 5391
  year: 2010
  end-page: 5398
  ident: bib60
  article-title: Synthesis of new low band gap dyes with BF2–azopyrrole complex and their use for dye-sensitized solar cells
  publication-title: J. Power Sources
  contributor:
    fullname: Sharma
– volume: 80
  start-page: 47
  year: 2003
  end-page: 71
  ident: bib21
  article-title: Efficient sensitization of nanocrystalline TiO
  publication-title: Sol. Energy Mater. Sol. Cells
  contributor:
    fullname: Arakawa
– volume: 27
  start-page: 1277
  year: 2003
  end-page: 1283
  ident: bib25
  article-title: An expanded conjugation photosensitizer with two different adsorbing groups for solar cells
  publication-title: New J. Chem.
  contributor:
    fullname: Huang
– volume: 63
  start-page: 1913
  year: 2007
  end-page: 1922
  ident: bib30
  article-title: Molecular engineering of organic dyes containing N-aryl carbazole moiety for solar cell
  publication-title: Tetrahedron
  contributor:
    fullname: Ko
– volume: 6
  year: 2020
  ident: bib43
  article-title: Theoretical investigation using DFT of quinoxaline derivatives for electronic and photovoltaic effects
  publication-title: Heliyon
  contributor:
    fullname: Zarroukf
– volume: 36
  start-page: 1036
  year: 2015
  end-page: 1046
  ident: bib8
  article-title: A cascaded QSAR model for efficient prediction of overall power conversion efficiency of all-organic dye-sensitized solar cells
  publication-title: J. Comput. Chem.
  contributor:
    fullname: Li
– start-page: 1173
  year: 2000
  end-page: 1174
  ident: bib34
  article-title: Photosensitization of a porous TiO
  publication-title: Chem. Commun.
  contributor:
    fullname: Arakawa
– volume: 5
  start-page: 231
  year: 2000
  end-page: 243
  ident: bib63
  article-title: Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection
  publication-title: Mol. Divers.
  contributor:
    fullname: Tropsha
– volume: 27
  start-page: 734
  year: 1988
  end-page: 740
  ident: bib47
  article-title: Absolute electronegativity and hardness: application to inorganic chemistry
  publication-title: Inorg. Chem.
  contributor:
    fullname: Pearson
– volume: 16
  start-page: 1806
  year: 2004
  end-page: 1812
  ident: bib36
  article-title: Phenyl-conjugated oligoene sensitizers for TiO
  publication-title: Chem. Mater.
  contributor:
    fullname: Yanagida
– volume: 10
  start-page: 59
  year: 1979
  end-page: 75
  ident: bib5
  article-title: Photoelectrochemistry and heterogeneous photo-catalysis at semiconductors
  publication-title: J. Photochem.
  contributor:
    fullname: Bard
– volume: 184
  start-page: 187
  year: 2019
  end-page: 194
  ident: bib9
  article-title: A new tool to rationally design highly efficient organic sensitizers for dye-sensitized solar cells: a three-dimensional quantitative structure-activity relationship (3D-QSAR) perspective
  publication-title: Sol. Energy
  contributor:
    fullname: Zhu
– start-page: 5173786
  year: 2019
  ident: bib66
  article-title: Derived QSAR model for predicting some compounds as potent antagonist against Mycobacterium tuberculosis: a theoretical approach
  publication-title: Advances in Preventive Medicine
  contributor:
    fullname: Arthur
– volume: 17
  start-page: 487
  year: 2016
  ident: bib53
  article-title: Optical absorption spectra and electronic properties of symmetric and asymmetric squaraine dyes for use in DSSC solar cells: DFT and TD-DFT studies
  publication-title: Int. J. Mol. Sci.
  contributor:
    fullname: Müllen
– volume: 114
  start-page: 69
  year: 2015
  end-page: 77
  ident: bib14
  article-title: A quantitative structure-property relationship study of the photovoltaic performance of phenothiazine dyes
  publication-title: Dyes Pigments
  contributor:
    fullname: Alsberg
– volume: 130
  start-page: 6259
  year: 2008
  end-page: 6266
  ident: bib24
  article-title: Molecular engineering of organic sensitizers for dye-sensitized solar cell applications
  publication-title: J. Am. Chem. Soc.
  contributor:
    fullname: Nazeeruddin
– volume: 63
  start-page: 11436
  year: 2007
  end-page: 11443
  ident: bib31
  article-title: Synthesis of conjugated organic dyes containing alkyl substituted thiophene for solar cell
  publication-title: Tetrahedron
  contributor:
    fullname: Ko
– volume: 32
  start-page: 17
  year: 1978
  end-page: 22
  ident: bib51
  article-title: The Hat matrix in regression and ANOVA
  publication-title: Am. Statistician
  contributor:
    fullname: Welsch
– volume: 72
  start-page: 3652
  year: 2007
  end-page: 3658
  ident: bib17
  article-title: Synthesis and photovoltaic properties of efficient organic dyes containing the benzo[b]furan moiety for solar cells
  publication-title: J. Org. Chem.
  contributor:
    fullname: Ko
– volume: 20
  start-page: 770
  year: 2009
  end-page: 787
  ident: bib65
  article-title: Basic validation procedures for regression models in QSAR and QSPR studies: theory and application
  publication-title: J. Braz. Chem. Soc.
  contributor:
    fullname: Ferreira
– volume: 114
  start-page: 9662
  year: 2014
  end-page: 9707
  ident: bib6
  article-title: Probing the optical property and electronic structure of TiO
  publication-title: Chem. Rev.
  contributor:
    fullname: Guo
– volume: 5
  start-page: 2
  year: 2016
  ident: bib15
  article-title: Power conversion efficiency of arylamine organic dyes for dye-sensitized solar cells (DSSCs) explicit to cobalt electrolyte: understanding the structural attributes using a direct QSPR approach
  publication-title: Computation
  contributor:
    fullname: Leszczynski
– volume: 26
  start-page: 195302
  year: 2014
  ident: bib61
  article-title: DSSC anchoring groups: a surface dependent decision
  publication-title: J. Phys. Condens. Matter
  contributor:
    fullname: Bowler
– volume: 7
  start-page: 801
  year: 1990
  end-page: 807
  ident: bib74
  article-title: An electrotopological-state index for atoms in molecules
  publication-title: Pharm. Res. (N. Y.)
  contributor:
    fullname: Hall
– volume: 19
  start-page: 4007
  year: 2007
  end-page: 4015
  ident: bib18
  article-title: Effect of tetrahydroquinoline dyes structure on the performance of organic dye-sensitized solar cells
  publication-title: Chem. Mater.
  contributor:
    fullname: Sun
– volume: 58
  start-page: 173
  year: 1999
  end-page: 183
  ident: bib37
  article-title: Study on squarylium cyanine dyes for photoelectric conversion
  publication-title: Sol. Energy Mater. Sol. Cells
  contributor:
    fullname: Xiao
– volume: vol. 16
  start-page: 197
  year: 2018
  end-page: 217
  ident: bib54
  article-title: Thiophene Dyes. Metal-free Synthetic Organic Dyes
  contributor:
    fullname: Kruger
– volume: 1
  start-page: 17
  year: 2014
  end-page: 19
  ident: bib71
  article-title: Mind the gap!
  publication-title: Mater. Horiz.
  contributor:
    fullname: Bredas
– start-page: 499
  year: 2013
  end-page: 526
  ident: bib68
  publication-title: On the Development and Validation of QSAR Models
  contributor:
    fullname: Gramatica
– start-page: 129
  year: 2009
  end-page: 172
  ident: bib70
  article-title: 4.05 - chemometrics in QSAR
  publication-title: Chemometrics in QSAR. Comprehensive Chemometrics
  contributor:
    fullname: Gramatica
– start-page: 33
  year: 2009
  end-page: 89
  ident: bib52
  article-title: 3.02-Regression diagnostics S
  publication-title: Comprehensive Chemometrics
  contributor:
    fullname: Ferré
– volume: 26
  start-page: 694
  year: 2007
  end-page: 701
  ident: bib69
  article-title: Principles of QSAR models validation: internal and external
  publication-title: QSAR Comb. Sci.
  contributor:
    fullname: Gramatica
– volume: 94
  start-page: 423
  year: 1990
  end-page: 428
  ident: bib4
  article-title: Photoelectrochemistry and interfacial energetics of titanium dioxide photoelectrodes in fluoride-containing solutions
  publication-title: J. Phys. Chem.
  contributor:
    fullname: Mallouk
– volume: 69
  start-page: 31
  year: 2015
  end-page: 49
  ident: bib1
  article-title: Review of fossil fuels and future energy technologies
  publication-title: Futures
  contributor:
    fullname: Khan
– volume: 19
  start-page: 1138
  year: 2007
  end-page: 1141
  ident: bib35
  article-title: A high-light-harvesting-efficiency coumarin dye for stable dye-sensitized solar cells
  publication-title: Adv. Mater.
  contributor:
    fullname: Shinpo
– volume: 107
  start-page: 87
  year: 2012
  end-page: 111
  ident: bib2
  article-title: Organic—inorganic hybrid solar cells: a comparative review
  publication-title: Sol. Energy Mater. Sol. Cells
  contributor:
    fullname: Uddin
– volume: 137
  start-page: 1543
  year: 2003
  end-page: 1544
  ident: bib20
  article-title: Novel cyanine dyes with multi-carboxyl groups and their sensitization on nanocrystalline TiO
  publication-title: Synth. Met.
  contributor:
    fullname: Tian
– volume: 128
  start-page: 16701
  year: 2006
  end-page: 16707
  ident: bib27
  article-title: Molecular engineering of organic sensitizers for solar cell applications
  publication-title: J. Am. Chem. Soc.
  contributor:
    fullname: Grätzel
– volume: 9
  start-page: 338
  year: 2013
  end-page: 354
  ident: bib39
  article-title: Parametrization and benchmark of DFTB3 for organic molecules
  publication-title: J. Chem. Theor. Comput.
  contributor:
    fullname: Elstner
– year: 2000
  ident: bib64
  publication-title: Handbook of Molecular Descriptors
  contributor:
    fullname: Consonni
– volume: 35
  start-page: 1039
  year: 1995
  end-page: 1045
  ident: bib75
  article-title: Electrotopological state indices for atom types: a novel combination of electronic, topological, and valence state information
  publication-title: J. Chem. Inf. Comput. Sci.
  contributor:
    fullname: Kier
– volume: 176
  start-page: 545
  year: 2018
  end-page: 555
  ident: bib58
  article-title: Influence of one-dimensional TiO
  publication-title: Sol. Energy
  contributor:
    fullname: Zhang
– year: 2016
  ident: bib40
  article-title: Gaussian 09, Revision A.02
  contributor:
    fullname: Fox
– volume: 117
  year: 2017
  ident: bib10
  article-title: Molecular design of porphyrin dyes for dye sensitized solar cells: a quantitative structure property relationship study
  publication-title: Int. J. Quant. Chem.
  contributor:
    fullname: Yarasi
– volume: 17
  start-page: 27672
  year: 2015
  end-page: 27682
  ident: bib13
  article-title: Artificial evolution of coumarin dyes for dye sensitized solar cells
  publication-title: Phys. Chem. Chem. Phys.
  contributor:
    fullname: Alsberg
– volume: 8
  start-page: 10997
  year: 2018
  ident: bib59
  article-title: Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO
  publication-title: Sci. Rep.
  contributor:
    fullname: Leszczynski
– start-page: 107700
  year: 2020
  ident: bib76
  article-title: Prediction of critical properties of sulfur-containing compounds: new QSPR models
  publication-title: J. Mol. Graph. Model.
  contributor:
    fullname: Sobati
– volume: 111
  start-page: 1966
  year: 2007
  end-page: 1970
  ident: bib48
  article-title: Electrodonating and electroaccepting powers
  publication-title: J. Phys. Chem.
  contributor:
    fullname: Vela
– volume: 50
  start-page: 1627
  year: 2017
  end-page: 1636
  ident: bib56
  article-title: The electrostatic potential of dynamic charge densities
  publication-title: J. Appl. Crystallogr.
  contributor:
    fullname: van Smaalen
– volume: 107
  start-page: 597
  year: 2003
  end-page: 606
  ident: bib19
  article-title: Molecular design of coumarin dyes for efficient dye-sensitized solar cells
  publication-title: J. Phys. Chem. B
  contributor:
    fullname: Arakawa
– volume: 164
  start-page: 29
  year: 2004
  end-page: 32
  ident: bib26
  article-title: Highly efficient metal-free organic dyes for dye-sensitized solar cells
  publication-title: J. Photochem. Photobiol., A
  contributor:
    fullname: Uchida
– volume: 56
  start-page: 2257
  year: 1972
  end-page: 2261
  ident: bib42
  article-title: Self—consistent molecular orbital methods. XII. Further extensions of Gaussian—type basis sets for use in molecular orbital studies of organic molecules
  publication-title: J. Chem. Phys.
  contributor:
    fullname: Pople
– volume: 105
  start-page: 251
  year: 2013
  end-page: 258
  ident: bib45
  article-title: DFT: B3LYP/6-311G (d,p) vibrational analysis of bis-(diethyldithiocarbamate)zinc (II) and natural bond orbitals Spectrochim
  publication-title: Acta, Part A
  contributor:
    fullname: Téllez Soto
– volume: 5
  start-page: 1
  year: 2020
  end-page: 37
  ident: bib49
  article-title: Principles of QSAR modeling: comments and suggestions from personal experience
  publication-title: International Journal of Quantitative Structure-Property Relationships
  contributor:
    fullname: Gramatica
– volume: 88
  start-page: 23
  year: 2005
  end-page: 35
  ident: bib22
  article-title: Photoelectrochemical studies of nanocrystalline TiO
  publication-title: Sol. Energy Mater. Sol. Cells
  contributor:
    fullname: Cai
– start-page: 33
  year: 2009
  ident: 10.1016/j.jmgm.2021.107852_bib52
  article-title: 3.02-Regression diagnostics S
  contributor:
    fullname: Ferré
– volume: 94
  start-page: 423
  issue: 1
  year: 1990
  ident: 10.1016/j.jmgm.2021.107852_bib4
  article-title: Photoelectrochemistry and interfacial energetics of titanium dioxide photoelectrodes in fluoride-containing solutions
  publication-title: J. Phys. Chem.
  doi: 10.1021/j100364a071
  contributor:
    fullname: Wang
– volume: 195
  start-page: 5391
  year: 2010
  ident: 10.1016/j.jmgm.2021.107852_bib60
  article-title: Synthesis of new low band gap dyes with BF2–azopyrrole complex and their use for dye-sensitized solar cells
  publication-title: J. Power Sources
  doi: 10.1016/j.jpowsour.2010.03.031
  contributor:
    fullname: Mikroyannidis
– volume: 105
  start-page: 2999
  year: 2005
  ident: 10.1016/j.jmgm.2021.107852_bib46
  article-title: Quantum mechanical continuum solvation models
  publication-title: Chem. Rev.
  doi: 10.1021/cr9904009
  contributor:
    fullname: Tomasi
– volume: 176
  start-page: 545
  year: 2018
  ident: 10.1016/j.jmgm.2021.107852_bib58
  article-title: Influence of one-dimensional TiO2 nanotube on interfacial electron transfer in dye-sensitized solar cells: insights from theoretical investigation
  publication-title: Sol. Energy
  doi: 10.1016/j.solener.2018.10.061
  contributor:
    fullname: Gao
– volume: 485
  start-page: 486
  year: 2012
  ident: 10.1016/j.jmgm.2021.107852_bib55
  article-title: All-solid-state dye-sensitized solar cells with high efficiency
  publication-title: Nature
  doi: 10.1038/nature11067
  contributor:
    fullname: Chung
– volume: 117
  year: 2017
  ident: 10.1016/j.jmgm.2021.107852_bib10
  article-title: Molecular design of porphyrin dyes for dye sensitized solar cells: a quantitative structure property relationship study
  publication-title: Int. J. Quant. Chem.
  doi: 10.1002/qua.25385
  contributor:
    fullname: Madugula
– volume: 58
  start-page: 173
  year: 1999
  ident: 10.1016/j.jmgm.2021.107852_bib37
  article-title: Study on squarylium cyanine dyes for photoelectric conversion
  publication-title: Sol. Energy Mater. Sol. Cells
  doi: 10.1016/S0927-0248(98)00201-3
  contributor:
    fullname: Zhao
– start-page: 5173786
  year: 2019
  ident: 10.1016/j.jmgm.2021.107852_bib66
  article-title: Derived QSAR model for predicting some compounds as potent antagonist against Mycobacterium tuberculosis: a theoretical approach
  publication-title: Advances in Preventive Medicine
  contributor:
    fullname: Adeniji
– volume: 114
  start-page: 69
  year: 2015
  ident: 10.1016/j.jmgm.2021.107852_bib14
  article-title: A quantitative structure-property relationship study of the photovoltaic performance of phenothiazine dyes
  publication-title: Dyes Pigments
  doi: 10.1016/j.dyepig.2014.10.026
  contributor:
    fullname: Venkatraman
– volume: 26
  start-page: 195302
  year: 2014
  ident: 10.1016/j.jmgm.2021.107852_bib61
  article-title: DSSC anchoring groups: a surface dependent decision
  publication-title: J. Phys. Condens. Matter
  doi: 10.1088/0953-8984/26/19/195302
  contributor:
    fullname: O’Rourke
– volume: 1
  start-page: 17
  year: 2014
  ident: 10.1016/j.jmgm.2021.107852_bib71
  article-title: Mind the gap!
  publication-title: Mater. Horiz.
  doi: 10.1039/C3MH00098B
  contributor:
    fullname: Bredas
– volume: 16
  start-page: 1806
  year: 2004
  ident: 10.1016/j.jmgm.2021.107852_bib36
  article-title: Phenyl-conjugated oligoene sensitizers for TiO2 solar cells
  publication-title: Chem. Mater.
  doi: 10.1021/cm0349708
  contributor:
    fullname: Kitamura
– volume: 80
  start-page: 47
  year: 2003
  ident: 10.1016/j.jmgm.2021.107852_bib21
  article-title: Efficient sensitization of nanocrystalline TiO2 films with cyanine and merocyanine organic dyes
  publication-title: Sol. Energy Mater. Sol. Cells
  doi: 10.1016/S0927-0248(03)00113-2
  contributor:
    fullname: Sayama
– volume: 17
  start-page: 487
  year: 2016
  ident: 10.1016/j.jmgm.2021.107852_bib53
  article-title: Optical absorption spectra and electronic properties of symmetric and asymmetric squaraine dyes for use in DSSC solar cells: DFT and TD-DFT studies
  publication-title: Int. J. Mol. Sci.
  doi: 10.3390/ijms17040487
  contributor:
    fullname: El-Shishtawy
– volume: 122
  start-page: 3351
  year: 2011
  ident: 10.1016/j.jmgm.2021.107852_bib44
  article-title: Density functional theory [B3LYP/6-311G(d,p)] study of a new copolymer based on carbazole and (3,4-Ethylenedioxythiophene) in their aromatic and polaronic states
  publication-title: J. Appl. Polym. Sci.
  doi: 10.1002/app.34395
  contributor:
    fullname: El Malki
– volume: 33
  start-page: 155
  year: 2005
  ident: 10.1016/j.jmgm.2021.107852_bib67
  article-title: Current status of methods for defining the applicability domain of (quantitative) structure-activity relationships
  publication-title: Altern. Lab. Anim.
  doi: 10.1177/026119290503300209
  contributor:
    fullname: Netzeva
– volume: 27
  start-page: 1277
  year: 2003
  ident: 10.1016/j.jmgm.2021.107852_bib25
  article-title: An expanded conjugation photosensitizer with two different adsorbing groups for solar cells
  publication-title: New J. Chem.
  doi: 10.1039/b302552g
  contributor:
    fullname: Yao
– volume: 88
  year: 2016
  ident: 10.1016/j.jmgm.2021.107852_bib57
  article-title: The adsorption geometry and electronic structure of organic dye molecule on TiO2(101) surface from first principles calculations
  publication-title: MATEC Web of Conferences
  contributor:
    fullname: Niu
– volume: 35
  start-page: 214
  year: 2013
  ident: 10.1016/j.jmgm.2021.107852_bib12
  article-title: Quantitative structure-property relationship modeling of Grätzel solar cell dyes
  publication-title: J. Comput. Chem.
  doi: 10.1002/jcc.23485
  contributor:
    fullname: Venkatraman
– volume: 32
  start-page: 17
  year: 1978
  ident: 10.1016/j.jmgm.2021.107852_bib51
  article-title: The Hat matrix in regression and ANOVA
  publication-title: Am. Statistician
  doi: 10.1080/00031305.1978.10479237
  contributor:
    fullname: Hoaglin
– volume: 171
  start-page: 231
  year: 2005
  ident: 10.1016/j.jmgm.2021.107852_bib23
  article-title: Novel cyanine dyes with different methine chains as sensitizers for nanocrystalline solar cell
  publication-title: J. Photochem. Photobiol., A
  doi: 10.1016/j.jphotochem.2004.10.016
  contributor:
    fullname: Chen
– year: 2000
  ident: 10.1016/j.jmgm.2021.107852_bib64
  contributor:
    fullname: Todeschini
– volume: 137
  start-page: 1543
  year: 2003
  ident: 10.1016/j.jmgm.2021.107852_bib20
  article-title: Novel cyanine dyes with multi-carboxyl groups and their sensitization on nanocrystalline TiO2 electrode
  publication-title: Synth. Met.
  doi: 10.1016/S0379-6779(02)01227-4
  contributor:
    fullname: Meng
– volume: 114
  start-page: 10095
  year: 2014
  ident: 10.1016/j.jmgm.2021.107852_bib7
  article-title: Titanium dioxide nanomaterials for photovoltaic applications
  publication-title: Chem. Rev.
  doi: 10.1021/cr400606n
  contributor:
    fullname: Bai
– volume: 130
  start-page: 6259
  year: 2008
  ident: 10.1016/j.jmgm.2021.107852_bib24
  article-title: Molecular engineering of organic sensitizers for dye-sensitized solar cell applications
  publication-title: J. Am. Chem. Soc.
  doi: 10.1021/ja800066y
  contributor:
    fullname: Hagberg
– start-page: 499
  year: 2013
  ident: 10.1016/j.jmgm.2021.107852_bib68
  contributor:
    fullname: Gramatica
– volume: 9
  start-page: 338
  year: 2013
  ident: 10.1016/j.jmgm.2021.107852_bib39
  article-title: Parametrization and benchmark of DFTB3 for organic molecules
  publication-title: J. Chem. Theor. Comput.
  doi: 10.1021/ct300849w
  contributor:
    fullname: Gaus
– volume: 5
  start-page: 2
  year: 2016
  ident: 10.1016/j.jmgm.2021.107852_bib15
  article-title: Power conversion efficiency of arylamine organic dyes for dye-sensitized solar cells (DSSCs) explicit to cobalt electrolyte: understanding the structural attributes using a direct QSPR approach
  publication-title: Computation
  doi: 10.3390/computation5010002
  contributor:
    fullname: Kar
– volume: 6
  year: 2020
  ident: 10.1016/j.jmgm.2021.107852_bib43
  article-title: Theoretical investigation using DFT of quinoxaline derivatives for electronic and photovoltaic effects
  publication-title: Heliyon
  doi: 10.1016/j.heliyon.2020.e03620
  contributor:
    fullname: El Assyry
– volume: 20
  start-page: 269
  year: 2002
  ident: 10.1016/j.jmgm.2021.107852_bib50
  article-title: Beware of q2!
  publication-title: J. Mol. Graph. Model.
  doi: 10.1016/S1093-3263(01)00123-1
  contributor:
    fullname: Golbraikh
– volume: 20
  start-page: 770
  year: 2009
  ident: 10.1016/j.jmgm.2021.107852_bib65
  article-title: Basic validation procedures for regression models in QSAR and QSPR studies: theory and application
  publication-title: J. Braz. Chem. Soc.
  doi: 10.1590/S0103-50532009000400021
  contributor:
    fullname: Kiralj
– volume: 128
  start-page: 16701
  year: 2006
  ident: 10.1016/j.jmgm.2021.107852_bib27
  article-title: Molecular engineering of organic sensitizers for solar cell applications
  publication-title: J. Am. Chem. Soc.
  doi: 10.1021/ja066376f
  contributor:
    fullname: Kim
– year: 2016
  ident: 10.1016/j.jmgm.2021.107852_bib40
  contributor:
    fullname: Frisch
– volume: 63
  start-page: 1913
  year: 2007
  ident: 10.1016/j.jmgm.2021.107852_bib30
  article-title: Molecular engineering of organic dyes containing N-aryl carbazole moiety for solar cell
  publication-title: Tetrahedron
  doi: 10.1016/j.tet.2006.12.082
  contributor:
    fullname: Kim
– volume: 69
  start-page: 31
  year: 2015
  ident: 10.1016/j.jmgm.2021.107852_bib1
  article-title: Review of fossil fuels and future energy technologies
  publication-title: Futures
  doi: 10.1016/j.futures.2015.03.003
  contributor:
    fullname: Abas
– volume: 5
  start-page: 1
  year: 2020
  ident: 10.1016/j.jmgm.2021.107852_bib49
  article-title: Principles of QSAR modeling: comments and suggestions from personal experience
  publication-title: International Journal of Quantitative Structure-Property Relationships
  doi: 10.4018/IJQSPR.20200701.oa1
  contributor:
    fullname: Gramatica
– volume: 42
  start-page: 682
  year: 2002
  ident: 10.1016/j.jmgm.2021.107852_bib73
  article-title: Structure/response correlations and similarity/diversity analysis by GETAWAY descriptors. 1. Theory of the novel 3D molecular descriptors
  publication-title: J. Chem. Inf. Comput. Sci.
  doi: 10.1021/ci015504a
  contributor:
    fullname: Consonni
– volume: 76
  start-page: 239
  year: 2010
  ident: 10.1016/j.jmgm.2021.107852_bib11
  article-title: QSPR study of absorption maxima of organic dyes for dye-sensitized solar cells based on 3D descriptors
  publication-title: Spectrochim. Acta, Part A
  doi: 10.1016/j.saa.2010.03.027
  contributor:
    fullname: Xu
– volume: 63
  start-page: 3115
  year: 2007
  ident: 10.1016/j.jmgm.2021.107852_bib29
  article-title: Novel organic dyes containing bis-dimethylfluorenyl amino benzo[b]thiophene for highly efficient dye-sensitized solar cell
  publication-title: Tetrahedron
  doi: 10.1016/j.tet.2007.02.018
  contributor:
    fullname: Choi
– volume: 19
  start-page: 4007
  year: 2007
  ident: 10.1016/j.jmgm.2021.107852_bib18
  article-title: Effect of tetrahydroquinoline dyes structure on the performance of organic dye-sensitized solar cells
  publication-title: Chem. Mater.
  doi: 10.1021/cm070617g
  contributor:
    fullname: Chen
– volume: 10
  start-page: 1518
  year: 2014
  ident: 10.1016/j.jmgm.2021.107852_bib38
  article-title: Parameterization of DFTB3/3OB for sulfur and phosphorus for chemical and biological applications
  publication-title: J. Chem. Theor. Comput.
  doi: 10.1021/ct401002w
  contributor:
    fullname: Gaus
– start-page: 107700
  year: 2020
  ident: 10.1016/j.jmgm.2021.107852_bib76
  article-title: Prediction of critical properties of sulfur-containing compounds: new QSPR models
  publication-title: J. Mol. Graph. Model.
  doi: 10.1016/j.jmgm.2020.107700
  contributor:
    fullname: Ghomisheh
– volume: 7
  start-page: 801
  year: 1990
  ident: 10.1016/j.jmgm.2021.107852_bib74
  article-title: An electrotopological-state index for atoms in molecules
  publication-title: Pharm. Res. (N. Y.)
  doi: 10.1023/A:1015952613760
  contributor:
    fullname: Kier
– volume: 114
  start-page: 9662
  year: 2014
  ident: 10.1016/j.jmgm.2021.107852_bib6
  article-title: Probing the optical property and electronic structure of TiO2 nanomaterials for renewable energy applications
  publication-title: Chem. Rev.
  doi: 10.1021/cr5000893
  contributor:
    fullname: Kapilashrami
– volume: vol. 16
  start-page: 197
  year: 2018
  ident: 10.1016/j.jmgm.2021.107852_bib54
  contributor:
    fullname: Ziarani
– volume: 105
  start-page: 251
  year: 2013
  ident: 10.1016/j.jmgm.2021.107852_bib45
  article-title: DFT: B3LYP/6-311G (d,p) vibrational analysis of bis-(diethyldithiocarbamate)zinc (II) and natural bond orbitals Spectrochim
  publication-title: Acta, Part A
  doi: 10.1016/j.saa.2012.11.097
  contributor:
    fullname: Costa
– volume: 164
  start-page: 29
  year: 2004
  ident: 10.1016/j.jmgm.2021.107852_bib26
  article-title: Highly efficient metal-free organic dyes for dye-sensitized solar cells
  publication-title: J. Photochem. Photobiol., A
  doi: 10.1016/j.jphotochem.2003.12.018
  contributor:
    fullname: Horiuchi
– volume: 13
  start-page: 1048
  year: 2003
  ident: 10.1016/j.jmgm.2021.107852_bib16
  article-title: Photoelectric conversion properties of four novel carboxylated hemicyanine dyes on TiO2 electrode
  publication-title: J. Mater. Chem.
  doi: 10.1039/b300083b
  contributor:
    fullname: Yao
– start-page: 129
  year: 2009
  ident: 10.1016/j.jmgm.2021.107852_bib70
  article-title: 4.05 - chemometrics in QSAR
  contributor:
    fullname: Todeschini
– volume: 107
  start-page: 597
  year: 2003
  ident: 10.1016/j.jmgm.2021.107852_bib19
  article-title: Molecular design of coumarin dyes for efficient dye-sensitized solar cells
  publication-title: J. Phys. Chem. B
  doi: 10.1021/jp026963x
  contributor:
    fullname: Hara
– volume: 63
  start-page: 11436
  year: 2007
  ident: 10.1016/j.jmgm.2021.107852_bib31
  article-title: Synthesis of conjugated organic dyes containing alkyl substituted thiophene for solar cell
  publication-title: Tetrahedron
  doi: 10.1016/j.tet.2007.08.058
  contributor:
    fullname: Kim
– volume: 63
  start-page: 9206
  year: 2007
  ident: 10.1016/j.jmgm.2021.107852_bib32
  article-title: Novel conjugated organic dyes containing bis-dimethylfluorenyl amino phenyl thiophene for efficient solar cell
  publication-title: Tetrahedron
  doi: 10.1016/j.tet.2007.06.061
  contributor:
    fullname: Kim
– volume: 72
  start-page: 3652
  year: 2007
  ident: 10.1016/j.jmgm.2021.107852_bib17
  article-title: Synthesis and photovoltaic properties of efficient organic dyes containing the benzo[b]furan moiety for solar cells
  publication-title: J. Org. Chem.
  doi: 10.1021/jo0625150
  contributor:
    fullname: Jung
– volume: 10
  start-page: 59
  year: 1979
  ident: 10.1016/j.jmgm.2021.107852_bib5
  article-title: Photoelectrochemistry and heterogeneous photo-catalysis at semiconductors
  publication-title: J. Photochem.
  doi: 10.1016/0047-2670(79)80037-4
  contributor:
    fullname: Bard
– volume: 19
  start-page: 1138
  year: 2007
  ident: 10.1016/j.jmgm.2021.107852_bib35
  article-title: A high-light-harvesting-efficiency coumarin dye for stable dye-sensitized solar cells
  publication-title: Adv. Mater.
  doi: 10.1002/adma.200601020
  contributor:
    fullname: Wang
– volume: 107
  start-page: 87
  year: 2012
  ident: 10.1016/j.jmgm.2021.107852_bib2
  article-title: Organic—inorganic hybrid solar cells: a comparative review
  publication-title: Sol. Energy Mater. Sol. Cells
  doi: 10.1016/j.solmat.2012.07.006
  contributor:
    fullname: Wright
– volume: 6
  start-page: 2372
  year: 2013
  ident: 10.1016/j.jmgm.2021.107852_bib62
  article-title: Density functional theory (DFT) study of coumarin-based dyes adsorbed on TiO2 nanoclusters—applications to dye-sensitized solar cells
  publication-title: Materials
  doi: 10.3390/ma6062372
  contributor:
    fullname: Oprea
– volume: 50
  start-page: 1627
  year: 2017
  ident: 10.1016/j.jmgm.2021.107852_bib56
  article-title: The electrostatic potential of dynamic charge densities
  publication-title: J. Appl. Crystallogr.
  doi: 10.1107/S1600576717013802
  contributor:
    fullname: Hübschle
– volume: 17
  start-page: 27672
  year: 2015
  ident: 10.1016/j.jmgm.2021.107852_bib13
  article-title: Artificial evolution of coumarin dyes for dye sensitized solar cells
  publication-title: Phys. Chem. Chem. Phys.
  doi: 10.1039/C5CP04624F
  contributor:
    fullname: Venkatraman
– volume: 35
  start-page: 1039
  year: 1995
  ident: 10.1016/j.jmgm.2021.107852_bib75
  article-title: Electrotopological state indices for atom types: a novel combination of electronic, topological, and valence state information
  publication-title: J. Chem. Inf. Comput. Sci.
  doi: 10.1021/ci00028a014
  contributor:
    fullname: Hall
– volume: 36
  start-page: 1036
  year: 2015
  ident: 10.1016/j.jmgm.2021.107852_bib8
  article-title: A cascaded QSAR model for efficient prediction of overall power conversion efficiency of all-organic dye-sensitized solar cells
  publication-title: J. Comput. Chem.
  doi: 10.1002/jcc.23886
  contributor:
    fullname: Li
– volume: 1
  start-page: 1138
  issue: 76
  year: 1980
  ident: 10.1016/j.jmgm.2021.107852_bib3
  article-title: Heterogeneous photocatalysis. Oxidation of halide ions by oxygen in ultraviolet irradiated aqueous suspension of titanium dioxide
  publication-title: J. Chem. Soc., Faraday Trans.
  doi: 10.1039/f19807601138
  contributor:
    fullname: Herrmann
– start-page: 1173
  year: 2000
  ident: 10.1016/j.jmgm.2021.107852_bib34
  article-title: Photosensitization of a porous TiO2 electrode with merocyanine dyes containing a carboxyl group and a long alkyl chain
  publication-title: Chem. Commun.
  doi: 10.1039/b001517m
  contributor:
    fullname: Sayama
– volume: 27
  start-page: 734
  year: 1988
  ident: 10.1016/j.jmgm.2021.107852_bib47
  article-title: Absolute electronegativity and hardness: application to inorganic chemistry
  publication-title: Inorg. Chem.
  doi: 10.1021/ic00277a030
  contributor:
    fullname: Pearson
– volume: 98
  start-page: 5648
  year: 1993
  ident: 10.1016/j.jmgm.2021.107852_bib41
  article-title: Density-functional thermochemistry. III. The role of exact exchange
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.464913
  contributor:
    fullname: Becke
– volume: 64
  start-page: 10417
  year: 2008
  ident: 10.1016/j.jmgm.2021.107852_bib33
  article-title: Molecular engineering of organic sensitizers containing indole moiety for dye-sensitized solar cells
  publication-title: Tetrahedron
  doi: 10.1016/j.tet.2008.08.045
  contributor:
    fullname: Kim
– volume: 111
  start-page: 1966
  year: 2007
  ident: 10.1016/j.jmgm.2021.107852_bib48
  article-title: Electrodonating and electroaccepting powers
  publication-title: J. Phys. Chem.
  doi: 10.1021/jp065459f
  contributor:
    fullname: Gázquez
– volume: 54
  start-page: 194
  year: 2014
  ident: 10.1016/j.jmgm.2021.107852_bib72
  article-title: 3D-MoRSE descriptors explained
  publication-title: J. Mol. Graph. Model.
  doi: 10.1016/j.jmgm.2014.10.006
  contributor:
    fullname: Devinyak
– volume: 184
  start-page: 187
  year: 2019
  ident: 10.1016/j.jmgm.2021.107852_bib9
  article-title: A new tool to rationally design highly efficient organic sensitizers for dye-sensitized solar cells: a three-dimensional quantitative structure-activity relationship (3D-QSAR) perspective
  publication-title: Sol. Energy
  doi: 10.1016/j.solener.2019.03.092
  contributor:
    fullname: Yan
– volume: 26
  start-page: 694
  year: 2007
  ident: 10.1016/j.jmgm.2021.107852_bib69
  article-title: Principles of QSAR models validation: internal and external
  publication-title: QSAR Comb. Sci.
  doi: 10.1002/qsar.200610151
  contributor:
    fullname: Gramatica
– volume: 88
  start-page: 23
  year: 2005
  ident: 10.1016/j.jmgm.2021.107852_bib22
  article-title: Photoelectrochemical studies of nanocrystalline TiO2 co-sensitized by novel cyanine dyes
  publication-title: Sol. Energy Mater. Sol. Cells
  doi: 10.1016/j.solmat.2004.10.003
  contributor:
    fullname: Guo
– volume: 56
  start-page: 2257
  year: 1972
  ident: 10.1016/j.jmgm.2021.107852_bib42
  article-title: Self—consistent molecular orbital methods. XII. Further extensions of Gaussian—type basis sets for use in molecular orbital studies of organic molecules
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.1677527
  contributor:
    fullname: Hehre
– volume: 8
  start-page: 10997
  year: 2018
  ident: 10.1016/j.jmgm.2021.107852_bib59
  article-title: Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO2(101) surface: first principles approach
  publication-title: Sci. Rep.
  doi: 10.1038/s41598-018-29368-9
  contributor:
    fullname: Roy
– volume: 5
  start-page: 231
  year: 2000
  ident: 10.1016/j.jmgm.2021.107852_bib63
  article-title: Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection
  publication-title: Mol. Divers.
  doi: 10.1023/A:1021372108686
  contributor:
    fullname: Golbraikh
– volume: 63
  start-page: 1553
  year: 2007
  ident: 10.1016/j.jmgm.2021.107852_bib28
  article-title: Synthesis of new julolidine dyes having bithiophene derivatives for solar cell
  publication-title: Tetrahedron
  doi: 10.1016/j.tet.2006.12.013
  contributor:
    fullname: Choi
SSID ssj0003807
Score 2.346075
Snippet The structural and electronic properties were calculated for seventy organic compounds used as dye sensitizers in solar cells, applying the B3LYP...
SourceID proquest
crossref
pubmed
elsevier
SourceType Aggregation Database
Index Database
Publisher
StartPage 107852
SubjectTerms DFT calculations
Donor-π-Acceptor
Dye-sensitized solar cells
Organic sensitizers
Title The chemical reactivity and QSPR of organic compounds applied to dye-sensitized solar cells using DFT
URI https://dx.doi.org/10.1016/j.jmgm.2021.107852
https://www.ncbi.nlm.nih.gov/pubmed/33556645
https://search.proquest.com/docview/2487745771
Volume 104
hasFullText 1
inHoldings 1
isFullTextHit
isPrint
link http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwnV07b9swED4kztAuRd91HwYLdCtUS3zaY-DWcPoI0jyAbARJkYEDVA4qZWiH_vbehVKADMmQUYQIEd9Rdx-l7-4APvCo56EqHf0axAMKN7qYIc0tfK0SRhOvpKZE4R_7enUiv56q0y1YDLkwJKvsfX_26Vfeuh-Z9mhOL9br6REVQhJUbpw-UWOk2oYdDEdSjmBnd-_bav_aIYucNU33FzShz53JMq_zX2eUkM4rHDAzxW-LT7fxz6s4tHwMj3oCyXbzGp_AVmyewoPF0LftGUS0PAt9HQCGnDDkBhHMNTX7eXRwyDaJ5WZOgZGinBortcxlOsq6Dav_xKIlYXu3_osjLZ1-GX3hbxnJ5M_Y5-XxczhZfjlerIq-mUIRhNJdEaWrAy9naDFXISBJROVcaeY1paomfJepASgPupS-9KqsAhIX76IRMnAvhHgBo2bTxFfA5kjTIk-ecxNkmitnki7TzJukAka3OIaPA4T2ItfMsIOY7NwS4JYAtxnwMagBZXvD8had-p3z3g8msYgwoeCauLlsLcdDmJHKmGoML7OtrtchkF9pLdXrez71DTykqyx5fAuj7vdlfIe0pPMT2P70r5rg5lscfj-Y9JvwP95f4LY
link.rule.ids 315,786,790,4521,24144,27955,27956,45618,45712
linkProvider Elsevier
linkToHtml http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwnV1NT9wwEB1ReqAXRL8XaOtK3Kp0Ezu2d49o29WWL9GySNws27HRIjWLSDjAob-dmXXSqgd66NVxFOtNMvPsvJkB2ONBjX2RW_o1iBsUrlU2QpqbuUpGjCZOlooShY9P1Oy8PLiQF2sw6XNhSFbZ-f7k01feuhsZdmgOrxeL4RkVQhJUbpyOqDFSPYGnxAZI1_X51x-dh0g50zQ7o-ld5kwSeV39vKR0dF7ggB5J_lh0eox9rqLQdAs2O_rI9tMKn8NaqF_AxqTv2vYSAtqd-a4KAENG6FN7CGbrin0_O_3BlpGlVk6ekZ6c2io1zCYyytolq-5C1pCsvV3c40hDe19G5_sNI5H8Jfsynb-C8-nX-WSWda0UMi-karNQ2srzfIT2sgUCEkWQ1uZ6XFGiasQvmdp_cq_y0uVO5oVH2uJs0KL03AkhXsN6vazDW2BjJGmBR8e59mUcS6ujyuPI6Sg9xrYwgE89hOY6VcwwvZTsyhDghgA3CfAByB5l85fdDbr0f973sTeJQYQJBVuH5W1jOG7BdCm1LgbwJtnq9zoEsiulSrn9n0_9ABuz-fGROfp2crgDz-hKEj_uwnp7cxveIUFp3fvVC_gA1rLf9g
openUrl ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=The+chemical+reactivity+and+QSPR+of+organic+compounds+applied+to+dye-sensitized+solar+cells+using+DFT&rft.jtitle=Journal+of+molecular+graphics+%26+modelling&rft.au=Z%C3%A1rate+Hern%C3%A1ndez%2C+Luis+A.&rft.au=Camacho-Mendoza%2C+Rosa+L.&rft.au=Gonz%C3%A1lez-Montiel%2C+Simplicio&rft.au=Cruz-Borbolla%2C+Juli%C3%A1n&rft.date=2021-05-01&rft.issn=1093-3263&rft.volume=104&rft.spage=107852&rft_id=info:doi/10.1016%2Fj.jmgm.2021.107852&rft.externalDBID=n%2Fa&rft.externalDocID=10_1016_j_jmgm_2021_107852
thumbnail_l http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/lc.gif&issn=1093-3263&client=summon
thumbnail_m http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/mc.gif&issn=1093-3263&client=summon
thumbnail_s http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/sc.gif&issn=1093-3263&client=summon