{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,27]],"date-time":"2026-06-27T00:51:34Z","timestamp":1782521494202,"version":"3.54.5"},"reference-count":88,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2024,6,1]],"date-time":"2024-06-01T00:00:00Z","timestamp":1717200000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2024,6,1]],"date-time":"2024-06-01T00:00:00Z","timestamp":1717200000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2024,6,1]],"date-time":"2024-06-01T00:00:00Z","timestamp":1717200000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2024,6,1]],"date-time":"2024-06-01T00:00:00Z","timestamp":1717200000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2024,6,1]],"date-time":"2024-06-01T00:00:00Z","timestamp":1717200000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2024,6,1]],"date-time":"2024-06-01T00:00:00Z","timestamp":1717200000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2024,6,1]],"date-time":"2024-06-01T00:00:00Z","timestamp":1717200000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100023674","name":"Deanship of Scientific Research, King Khalid University","doi-asserted-by":"publisher","award":["RGP2\/149\/44"],"award-info":[{"award-number":["RGP2\/149\/44"]}],"id":[{"id":"10.13039\/501100023674","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004242","name":"Princess Nourah Bint Abdulrahman University","doi-asserted-by":"publisher","award":["PNURSP2024R205"],"award-info":[{"award-number":["PNURSP2024R205"]}],"id":[{"id":"10.13039\/501100004242","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Molecular Graphics and Modelling"],"published-print":{"date-parts":[[2024,6]]},"DOI":"10.1016\/j.jmgm.2024.108745","type":"journal-article","created":{"date-parts":[[2024,2,28]],"date-time":"2024-02-28T15:01:00Z","timestamp":1709132460000},"page":"108745","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":11,"special_numbering":"C","title":["Tuning the optoelectronic properties of selenophene-diketopyrrolopyrrole-based non-fullerene acceptor to obtain efficient organic solar cells through end-capped modification"],"prefix":"10.1016","volume":"129","author":[{"given":"Rimsha","family":"Ijaz","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhammad","family":"Waqas","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ahmed","family":"Mahal","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Manel","family":"Essid","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Imen","family":"Zghab","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rasheed Ahmad","family":"Khera","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hadil Faris","family":"Alotaibi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Maysoon","family":"Al-Haideri","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ali S.","family":"Alshomrany","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Saba","family":"Zahid","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Naifa S.","family":"Alatawi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zouhaier","family":"Aloui","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"issue":"1","key":"10.1016\/j.jmgm.2024.108745_bib1","doi-asserted-by":"crossref","first-page":"2","DOI":"10.1038\/s43246-022-00325-4","article-title":"Next-generation applications for integrated perovskite solar cells","volume":"4","author":"Bati","year":"2023","journal-title":"Commun. Mater."},{"key":"10.1016\/j.jmgm.2024.108745_bib2","doi-asserted-by":"crossref","DOI":"10.1016\/j.inoche.2023.110610","article-title":"Machine learning assisted designing of organic semiconductors for organic solar cells: high-throughput screening and reorganization energy prediction","volume":"151","author":"Katubi","year":"2023","journal-title":"Inorg. Chem. Commun."},{"issue":"1","key":"10.1016\/j.jmgm.2024.108745_bib3","doi-asserted-by":"crossref","first-page":"220","DOI":"10.1039\/D1MH01215K","article-title":"Narrowband organic photodetectors\u2013towards miniaturized, spectroscopic sensing","volume":"9","author":"Wang","year":"2022","journal-title":"Mater. Horiz."},{"issue":"1","key":"10.1016\/j.jmgm.2024.108745_bib4","doi-asserted-by":"crossref","DOI":"10.1002\/aenm.202102172","article-title":"Systematically controlling acceptor fluorination optimizes hierarchical morphology, vertical phase separation, and efficiency in non\u2010fullerene organic solar cells","volume":"12","author":"Zhang","year":"2022","journal-title":"Adv. Energy Mater."},{"issue":"5","key":"10.1016\/j.jmgm.2024.108745_bib5","doi-asserted-by":"crossref","DOI":"10.1002\/asia.202300006","article-title":"Organic solar cells: physical principle and recent advances","volume":"18","author":"Sun","year":"2023","journal-title":"Chem.--Asian J."},{"key":"10.1016\/j.jmgm.2024.108745_bib6","doi-asserted-by":"crossref","DOI":"10.1016\/j.nanoen.2022.107186","article-title":"Dual-functional ambipolar non-fused ring electron acceptor as third component and designing similar molecular structure between two acceptors for high-performance ternary organic solar cells","volume":"98","author":"Luo","year":"2022","journal-title":"Nano Energy"},{"key":"10.1016\/j.jmgm.2024.108745_bib7","doi-asserted-by":"crossref","DOI":"10.1016\/j.jmgm.2023.108518","article-title":"Synergistic modification of end groups in Quinoxaline fused core-based acceptor molecule to enhance its photovoltaic characteristics for superior organic solar cells","author":"Sadiq","year":"2023","journal-title":"J. Mol. Graph. Model."},{"issue":"5","key":"10.1016\/j.jmgm.2024.108745_bib8","doi-asserted-by":"crossref","DOI":"10.1063\/1.4907012","article-title":"The influence of oxygen adsorption on the NEXAFS and core-level XPS spectra of the C60 derivative PCBM","volume":"142","author":"Brumboiu","year":"2015","journal-title":"J Chem Phys"},{"issue":"5","key":"10.1016\/j.jmgm.2024.108745_bib9","doi-asserted-by":"crossref","DOI":"10.1002\/aenm.202003002","article-title":"Recent progress and challenges toward highly stable nonfullerene acceptor-based organic solar cells","volume":"11","author":"Wang","year":"2021","journal-title":"Adv. Energy Mater."},{"key":"10.1016\/j.jmgm.2024.108745_bib10","doi-asserted-by":"crossref","first-page":"34","DOI":"10.1016\/j.progpolymsci.2017.03.003","article-title":"Recent advances in high performance donor-acceptor polymers for organic photovoltaics","volume":"70","author":"Holliday","year":"2017","journal-title":"Prog. Polym. Sci."},{"key":"10.1016\/j.jmgm.2024.108745_bib11","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2021.118138","article-title":"End-capped modification of dithienosilole based small donor molecules for high performance organic solar cells using DFT approach","volume":"345","author":"Rafiq","year":"2022","journal-title":"J. Mol. Liq."},{"issue":"42","key":"10.1016\/j.jmgm.2024.108745_bib12","doi-asserted-by":"crossref","DOI":"10.1002\/adma.201904512","article-title":"1 cm2 organic photovoltaic cells for indoor application with over 20% efficiency","volume":"31","author":"Cui","year":"2019","journal-title":"Adv. Mater."},{"key":"10.1016\/j.jmgm.2024.108745_bib13","doi-asserted-by":"crossref","first-page":"631","DOI":"10.1016\/j.nanoen.2016.06.017","article-title":"Organic solar cells and fully printed super-capacitors optimized for indoor light energy harvesting","volume":"26","author":"Lech\u00eane","year":"2016","journal-title":"Nano Energy"},{"issue":"2","key":"10.1016\/j.jmgm.2024.108745_bib14","doi-asserted-by":"crossref","first-page":"44","DOI":"10.1007\/s00894-022-05027-9","article-title":"Design, synthesis, and comparative study of optoelectronic properties of arylated triazine-based sulfanilamide derivatives through Suzuki\u2013Miyaura cross-coupling reactions","volume":"28","author":"Khalid","year":"2022","journal-title":"J. Mol. Model."},{"issue":"34","key":"10.1016\/j.jmgm.2024.108745_bib15","doi-asserted-by":"crossref","first-page":"21801","DOI":"10.1039\/D2RA03280E","article-title":"Engineering of W-shaped benzodithiophenedione-based small molecular acceptors with improved optoelectronic properties for high efficiency organic solar cells","volume":"12","author":"Rashid","year":"2022","journal-title":"RSC Adv"},{"issue":"4","key":"10.1016\/j.jmgm.2024.108745_bib16","doi-asserted-by":"crossref","DOI":"10.1002\/solr.201900471","article-title":"Ternary organic solar cell with a near-infrared absorbing selenophene\u2013diketopyrrolopyrrole\u2010based nonfullerene acceptor and an efficiency above 10%","volume":"4","author":"Privado","year":"2020","journal-title":"Sol. RRL"},{"issue":"7","key":"10.1016\/j.jmgm.2024.108745_bib17","doi-asserted-by":"crossref","first-page":"3542","DOI":"10.1021\/ja210763n","article-title":"Tellurophenes with delocalized \u03c0-systems and their extended valence adducts","volume":"134","author":"McCormick","year":"2012","journal-title":"J. Am. Chem. Soc."},{"issue":"48","key":"10.1016\/j.jmgm.2024.108745_bib18","doi-asserted-by":"crossref","first-page":"27632","DOI":"10.1039\/C9TA11285E","article-title":"Tuning terminal aromatics of electron acceptors to achieve high-efficiency organic solar cells","volume":"7","author":"Qin","year":"2019","journal-title":"J. Mater. Chem. A"},{"issue":"23","key":"10.1016\/j.jmgm.2024.108745_bib19","doi-asserted-by":"crossref","DOI":"10.1002\/aenm.202000635","article-title":"Fluorinating \u03c0\u2010extended molecular acceptors yields highly connected crystal structures and low reorganization energies for efficient solar cells","volume":"10","author":"Swick","year":"2020","journal-title":"Adv. Energy Mater."},{"issue":"7","key":"10.1016\/j.jmgm.2024.108745_bib20","doi-asserted-by":"crossref","first-page":"1722","DOI":"10.1021\/acsenergylett.8b00563","article-title":"New thieno [3, 2-b] thiophene-based acceptor: tuning acceptor strength of ladder-type n-type materials to simultaneously achieve enhanced V oc and J sc of nonfullerene solar cells","volume":"3","author":"Chang","year":"2018","journal-title":"ACS Energy Lett."},{"issue":"1","key":"10.1016\/j.jmgm.2024.108745_bib21","doi-asserted-by":"crossref","DOI":"10.1016\/j.xcrp.2020.100292","article-title":"1, 1-Dicyanomethylene-3-indanone end-cap engineering for fused-ring electron acceptor-based high-performance organic photovoltaics","volume":"2","author":"Huang","year":"2021","journal-title":"Cell Reports Phys Sci"},{"issue":"2","key":"10.1016\/j.jmgm.2024.108745_bib22","doi-asserted-by":"crossref","first-page":"664","DOI":"10.1063\/1.475428","article-title":"Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: the m PW and m PW1PW models","volume":"108","author":"Adamo","year":"1998","journal-title":"J Chem Phys"},{"key":"10.1016\/j.jmgm.2024.108745_bib23","doi-asserted-by":"crossref","DOI":"10.1016\/j.jpcs.2023.111495","article-title":"Modified optoelectronic parameters by end-group engineering of ADA type non-fullerene-based small symmetric acceptors constituting IBDT core for high-performance photovoltaics","author":"Majeed","year":"2023","journal-title":"J. Phys. Chem. Solid."},{"issue":"7","key":"10.1016\/j.jmgm.2024.108745_bib24","doi-asserted-by":"crossref","first-page":"627","DOI":"10.1080\/00268970410001687452","article-title":"Using the local density approximation and the LYP, BLYP and B3LYP functionals within reference-state one-particle density-matrix theory","volume":"102","author":"Finley","year":"2004","journal-title":"Mol. Phys."},{"issue":"29","key":"10.1016\/j.jmgm.2024.108745_bib25","doi-asserted-by":"crossref","first-page":"19306","DOI":"10.1039\/C5CP03241E","article-title":"Benchmarking two-photon absorption cross sections: performance of CC2 and CAM-B3LYP","volume":"17","author":"Beerepoot","year":"2015","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"44","key":"10.1016\/j.jmgm.2024.108745_bib26","doi-asserted-by":"crossref","first-page":"6615","DOI":"10.1039\/b810189b","article-title":"Long-range corrected hybrid density functionals with damped atom\u2013atom dispersion corrections","volume":"10","author":"Chai","year":"2008","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.jmgm.2024.108745_bib27","series-title":"GaussView 6.0. 16","author":"Dennington","year":"2016"},{"issue":"36","key":"10.1016\/j.jmgm.2024.108745_bib28","doi-asserted-by":"crossref","first-page":"23039","DOI":"10.1021\/acsomega.0c02766","article-title":"Designing star-shaped subphthalocyanine-based acceptor materials with promising photovoltaic parameters for non-fullerene solar cells","volume":"5","author":"Khan","year":"2020","journal-title":"ACS Omega"},{"key":"10.1016\/j.jmgm.2024.108745_bib29","doi-asserted-by":"crossref","DOI":"10.1016\/j.comptc.2020.112833","article-title":"Designing of benzothiazole based non-fullerene acceptor (NFA) molecules for highly efficient organic solar cells","volume":"1181","author":"Shehzad","year":"2020","journal-title":"Comput. Theor. Chem."},{"key":"10.1016\/j.jmgm.2024.108745_bib30","series-title":"PyMOlyze: A Program to Analyze Quantum Chemistry Calculations","author":"Tenderholt","year":"2019"},{"issue":"5","key":"10.1016\/j.jmgm.2024.108745_bib31","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1002\/jcc.22885","article-title":"Multiwfn: a multifunctional wavefunction analyzer","volume":"33","author":"Lu","year":"2012","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.jmgm.2024.108745_bib32","doi-asserted-by":"crossref","DOI":"10.1016\/j.jmgm.2022.108255","article-title":"Impact of end-capped modification of MO-IDT based non-fullerene small molecule acceptors to improve the photovoltaic properties of organic solar cells","volume":"116","author":"Waqas","year":"2022","journal-title":"J. Mol. Graph. Model."},{"issue":"13","key":"10.1016\/j.jmgm.2024.108745_bib33","doi-asserted-by":"crossref","first-page":"4263","DOI":"10.1021\/acs.chemmater.8b01047","article-title":"Charge transfer and aggregation effects on the performance of planar vs twisted nonfullerene acceptor isomers for organic solar cells","volume":"30","author":"Carlotti","year":"2018","journal-title":"Chem. Mater."},{"key":"10.1016\/j.jmgm.2024.108745_bib34","doi-asserted-by":"crossref","DOI":"10.1016\/j.jpcs.2022.110906","article-title":"Structural modification on Dimethoxythienothiophene based non-fullerene acceptor molecule for construction of high-performance organic chromophores by employing DFT approach","volume":"170","author":"Saeed","year":"2022","journal-title":"J. Phys. Chem. Solid."},{"issue":"1","key":"10.1016\/j.jmgm.2024.108745_bib35","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","article-title":"VMD: visual molecular dynamics","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graph."},{"key":"10.1016\/j.jmgm.2024.108745_bib36","doi-asserted-by":"crossref","DOI":"10.1016\/j.comptc.2022.113747","article-title":"Strategies toward the end-group modifications of indacenodithiophene based non-fullerene small molecule acceptor to improve the efficiency of organic solar cells; a DFT study","volume":"1213","author":"Rani","year":"2022","journal-title":"Comput. Theor. Chem."},{"issue":"32","key":"10.1016\/j.jmgm.2024.108745_bib37","doi-asserted-by":"crossref","first-page":"16200","DOI":"10.1021\/jp202765c","article-title":"Computational design and selection of optimal organic photovoltaic materials","volume":"115","author":"O'Boyle","year":"2011","journal-title":"J. Phys. Chem. C"},{"key":"10.1016\/j.jmgm.2024.108745_bib38","doi-asserted-by":"crossref","DOI":"10.1016\/j.fuel.2022.124551","article-title":"Influence of atmospheric oxygen on the structure and electronic properties of bitumen components\u2013A DFT study","volume":"325","author":"Malinowski","year":"2022","journal-title":"Fuel"},{"key":"10.1016\/j.jmgm.2024.108745_bib39","doi-asserted-by":"crossref","DOI":"10.1016\/j.dyepig.2020.108211","article-title":"Design and structural modification of narrow-bandgap small molecules based on asymmetric porphyrin-diketopyrrolopyrrole backbone for solution-processed organic solar cells","volume":"176","author":"Cheng","year":"2020","journal-title":"Dyes Pigm"},{"key":"10.1016\/j.jmgm.2024.108745_bib40","series-title":"High Capacity Optical Networks and Emerging\/Enabling Technologies","article-title":"The charge transport and photoconduction mechanisms of TiO 2-based dye sensitized solar cell","author":"Farooq","year":"2012"},{"key":"10.1016\/j.jmgm.2024.108745_bib41","doi-asserted-by":"crossref","DOI":"10.1016\/j.jmgm.2022.108162","article-title":"End-capped group modification on cyclopentadithiophene based non-fullerene small molecule acceptors for efficient organic solar cells; a DFT approach","volume":"113","author":"Khan","year":"2022","journal-title":"J. Mol. Graph. Model."},{"issue":"9","key":"10.1016\/j.jmgm.2024.108745_bib42","doi-asserted-by":"crossref","first-page":"263","DOI":"10.1007\/s00894-021-04884-0","article-title":"Simple, reliable, and universal metrics of molecular planarity","volume":"27","author":"Lu","year":"2021","journal-title":"J. Mol. Model."},{"key":"10.1016\/j.jmgm.2024.108745_bib43","doi-asserted-by":"crossref","first-page":"14","DOI":"10.1016\/j.cplett.2019.05.027","article-title":"Strategical designing of diketopyrrolopyrrole-thiophene based donor-acceptor type organic oligomers and study their transport properties: a DFT\/TD-DFT perspective","volume":"730","author":"Ahmed","year":"2019","journal-title":"Chem. Phys. Lett."},{"key":"10.1016\/j.jmgm.2024.108745_bib44","doi-asserted-by":"crossref","DOI":"10.1016\/j.comptc.2021.113154","article-title":"Designing of small molecule non-fullerene acceptors with cyanobenzene core for photovoltaic application","volume":"1197","author":"Saleem","year":"2021","journal-title":"Comput. Theor. Chem."},{"issue":"7","key":"10.1016\/j.jmgm.2024.108745_bib45","doi-asserted-by":"crossref","first-page":"3605","DOI":"10.1039\/C8RA09292C","article-title":"Designing indacenodithiophene based non-fullerene acceptors with a donor\u2013acceptor combined bridge for organic solar cells","volume":"9","author":"Ans","year":"2019","journal-title":"RSC Adv"},{"issue":"5","key":"10.1016\/j.jmgm.2024.108745_bib46","doi-asserted-by":"crossref","first-page":"132","DOI":"10.1007\/s00894-022-05106-x","article-title":"Symmetrical end\u2010capped molecular engineering of star\u2010shaped triphenylamine-based derivatives having remarkable photovoltaic properties for efficient organic solar cells","volume":"28","author":"Shahzadi","year":"2022","journal-title":"J. Mol. Model."},{"issue":"7","key":"10.1016\/j.jmgm.2024.108745_bib47","doi-asserted-by":"crossref","first-page":"216","DOI":"10.1007\/s00894-021-04831-z","article-title":"Designing and theoretical study of fluorinated small molecule donor materials for organic solar cells","volume":"27","author":"Mubashar","year":"2021","journal-title":"J. Mol. Model."},{"issue":"7","key":"10.1016\/j.jmgm.2024.108745_bib48","doi-asserted-by":"crossref","first-page":"1200","DOI":"10.1039\/C0SC00642D","article-title":"A quantum-chemical perspective into low optical-gap polymers for highly-efficient organic solar cells","volume":"2","author":"Risko","year":"2011","journal-title":"Chem. Sci."},{"key":"10.1016\/j.jmgm.2024.108745_bib49","doi-asserted-by":"crossref","DOI":"10.1016\/j.ijleo.2019.164009","article-title":"Electron donating effect of amine groups on charge transfer and photophysical properties of 1, 3-diphenyl-1H-pyrazolo [3, 4-b] quinolone at molecular and solid state bulk levels","volume":"208","author":"Irfan","year":"2020","journal-title":"Optik"},{"key":"10.1016\/j.jmgm.2024.108745_bib50","first-page":"137","article-title":"A computational study of thiophene containing small-molecule electron acceptors for non-fullerene organic photovoltaic cells","volume":"6","author":"Abdelkhalk","year":"2023","journal-title":"Mater. Sci. Energy Technol."},{"key":"10.1016\/j.jmgm.2024.108745_bib51","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2021.116934","article-title":"Conformational study, FT-IR, FT-Raman, solvent effect on UV\u2013Vis, charge transfer and protein\u2013ligand interactions of Methyl-2-pyrazinecarboxylate","volume":"341","author":"Arulaabaranam","year":"2021","journal-title":"J. Mol. Liq."},{"issue":"14","key":"10.1016\/j.jmgm.2024.108745_bib52","doi-asserted-by":"crossref","first-page":"4442","DOI":"10.1002\/anie.201806291","article-title":"Polymer donors for high\u2010performance non\u2010fullerene organic solar cells","volume":"58","author":"Fu","year":"2019","journal-title":"Angew. Chem. Int. Ed."},{"issue":"1","key":"10.1016\/j.jmgm.2024.108745_bib53","doi-asserted-by":"crossref","first-page":"375","DOI":"10.1021\/jacs.5b11149","article-title":"High-performance solution-processed non-fullerene organic solar cells based on selenophene-containing perylene bisimide acceptor","volume":"138","author":"Meng","year":"2016","journal-title":"J. Am. Chem. Soc."},{"issue":"15","key":"10.1016\/j.jmgm.2024.108745_bib54","doi-asserted-by":"crossref","first-page":"10417","DOI":"10.1039\/D3CP00177F","article-title":"Easy and fast prediction of green solvents for small molecule donor-based organic solar cells through machine learning","volume":"25","author":"Mahmood","year":"2023","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"17","key":"10.1016\/j.jmgm.2024.108745_bib55","doi-asserted-by":"crossref","first-page":"8059","DOI":"10.1039\/C8TA00783G","article-title":"Near-infrared absorbing non-fullerene acceptors with selenophene as \u03c0 bridges for efficient organic solar cells","volume":"6","author":"Liang","year":"2018","journal-title":"J. Mater. Chem. A"},{"key":"10.1016\/j.jmgm.2024.108745_bib56","doi-asserted-by":"crossref","DOI":"10.1016\/j.comptc.2022.113904","article-title":"Designing of symmetrical ADA type non-fullerene acceptors by side-chain engineering of an indacenodithienothiophene (IDTT) core based molecule: a computational approach","volume":"1217","author":"Waqas","year":"2022","journal-title":"Comput. Theor. Chem."},{"key":"10.1016\/j.jmgm.2024.108745_bib57","doi-asserted-by":"crossref","DOI":"10.1016\/j.cplett.2022.140026","article-title":"DFT molecular modeling of A2-D-A1-D-A2 type DF-PCIC based small molecules acceptors for organic photovoltaic cells","volume":"806","author":"Sabir","year":"2022","journal-title":"Chem. Phys. Lett."},{"key":"10.1016\/j.jmgm.2024.108745_bib58","doi-asserted-by":"crossref","first-page":"38","DOI":"10.1016\/j.solener.2022.05.013","article-title":"Impact of side-chain engineering on the A-\u03c0-D-\u03c0-A type SM-BF1 donor molecule for bulk heterojunction and their photovoltaic performance: a DFT approach","volume":"240","author":"Akram","year":"2022","journal-title":"Sol. Energy"},{"issue":"7\u20138","key":"10.1016\/j.jmgm.2024.108745_bib59","doi-asserted-by":"crossref","first-page":"643","DOI":"10.1016\/j.synthmet.2009.12.026","article-title":"Dipole assisted exciton dissociation at conjugated polymer\/fullerene photovoltaic interfaces: a molecular study using density functional theory calculations","volume":"160","author":"Marchiori","year":"2010","journal-title":"Synth. Met."},{"key":"10.1016\/j.jmgm.2024.108745_bib60","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2021.117428","article-title":"Structural, optical and photovoltaic properties of unfused Non-Fullerene acceptors for efficient solution processable organic solar cell (Estimated PCE greater than 12.4%): a DFT approach","volume":"341","author":"Yaqoob","year":"2021","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.jmgm.2024.108745_bib61","doi-asserted-by":"crossref","DOI":"10.1016\/j.cplett.2022.139459","article-title":"Tuning the optoelectronic properties of indacenodithiophene based derivatives for efficient photovoltaic applications: a DFT approach","volume":"793","author":"Zubair","year":"2022","journal-title":"Chem. Phys. Lett."},{"key":"10.1016\/j.jmgm.2024.108745_bib62","doi-asserted-by":"crossref","first-page":"1095","DOI":"10.1007\/s11814-014-0154-8","article-title":"Organic solar cells based on conjugated polymers: History and recent advances","volume":"31","author":"Kim","year":"2014","journal-title":"Kor. J. Chem. Eng."},{"issue":"1","key":"10.1016\/j.jmgm.2024.108745_bib63","doi-asserted-by":"crossref","DOI":"10.1038\/s41598-021-97662-0","article-title":"Designing small organic non-fullerene acceptor molecules with diflorobenzene or quinoline core and dithiophene donor moiety through density functional theory","volume":"11","author":"Bary","year":"2021","journal-title":"Sci. Rep."},{"issue":"3","key":"10.1016\/j.jmgm.2024.108745_bib64","doi-asserted-by":"crossref","first-page":"304","DOI":"10.1002\/jcc.540020312","article-title":"Representation of the molecular electrostatic potential by a net atomic charge model","volume":"2","author":"Cox","year":"1981","journal-title":"J. Comput. Chem."},{"issue":"1","key":"10.1016\/j.jmgm.2024.108745_bib65","doi-asserted-by":"crossref","first-page":"71","DOI":"10.1142\/S2737416521500058","article-title":"Designing of 5, 10-dihydroindolo [3, 2-b] indole (DINI) based donor materials for small molecule organic solar cells","volume":"20","author":"Fatima","year":"2021","journal-title":"J. Comput. Biophys. Chem."},{"issue":"4","key":"10.1016\/j.jmgm.2024.108745_bib66","doi-asserted-by":"crossref","first-page":"2125","DOI":"10.1021\/acs.jpcc.6b12174","article-title":"Theoretical design of perylene diimide dimers with different linkers and bridged positions as promising non-fullerene acceptors for organic photovoltaic cells","volume":"121","author":"Yin","year":"2017","journal-title":"J. Phys. Chem. C"},{"issue":"19","key":"10.1016\/j.jmgm.2024.108745_bib67","doi-asserted-by":"crossref","first-page":"1611","DOI":"10.1002\/jcc.23298","article-title":"Theoretical characterization and design of small molecule donor material containing naphthodithiophene central unit for efficient organic solar cells","volume":"34","author":"Duan","year":"2013","journal-title":"J. Comput. Chem."},{"issue":"36","key":"10.1016\/j.jmgm.2024.108745_bib68","doi-asserted-by":"crossref","first-page":"7821","DOI":"10.1002\/adma.201601197","article-title":"Bulk\u2010heterojunction organic solar cells: five core technologies for their commercialization","volume":"28","author":"Kang","year":"2016","journal-title":"Adv. Mater."},{"key":"10.1016\/j.jmgm.2024.108745_bib69","doi-asserted-by":"crossref","DOI":"10.1016\/j.mssp.2020.105345","article-title":"Isatin-derived non-fullerene acceptors for efficient organic solar cells","volume":"121","author":"Yousaf","year":"2021","journal-title":"Mater. Sci. Semicond. Process."},{"key":"10.1016\/j.jmgm.2024.108745_bib70","doi-asserted-by":"crossref","DOI":"10.1016\/j.jmgm.2021.107918","article-title":"Tuning the optoelectronic properties of oligothienyl silane derivatives and their photovoltaic properties","volume":"106","author":"Sikandar","year":"2021","journal-title":"J. Mol. Graph. Model."},{"issue":"4","key":"10.1016\/j.jmgm.2024.108745_bib71","first-page":"64","article-title":"Surface-enhanced solar energy conversion systems using gold and silver nanoparticles","volume":"7","author":"Pan","year":"2012","journal-title":"Mater Matters"},{"key":"10.1016\/j.jmgm.2024.108745_bib72","doi-asserted-by":"crossref","first-page":"31","DOI":"10.1016\/j.solener.2022.01.016","article-title":"Amplifying the photovoltaic properties of azaBODIPY core based small molecules by terminal acceptors modification for high performance organic solar cells: a DFT approach","volume":"233","author":"Salim","year":"2022","journal-title":"Sol. Energy"},{"key":"10.1016\/j.jmgm.2024.108745_bib73","doi-asserted-by":"crossref","first-page":"45","DOI":"10.1016\/j.comptc.2014.02.023","article-title":"A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules","volume":"1040","author":"Bannwarth","year":"2014","journal-title":"Comput Theor Chem"},{"key":"10.1016\/j.jmgm.2024.108745_bib74","doi-asserted-by":"crossref","first-page":"23","DOI":"10.1016\/j.solener.2022.09.027","article-title":"Designing easily synthesizable non-fused small acceptors for organic solar cells","volume":"246","author":"Zahid","year":"2022","journal-title":"Sol. Energy"},{"issue":"2","key":"10.1016\/j.jmgm.2024.108745_bib75","doi-asserted-by":"crossref","first-page":"e1497","DOI":"10.1002\/wcms.1497","article-title":"NCIPLOT and the analysis of noncovalent interactions using the reduced density gradient","volume":"11","author":"Laplaza","year":"2021","journal-title":"Wiley Interdiscip. Rev. Comput. Mol. Sci."},{"issue":"42","key":"10.1016\/j.jmgm.2024.108745_bib76","doi-asserted-by":"crossref","first-page":"5993","DOI":"10.1039\/D2PY00960A","article-title":"Molecular level understanding of the chalcogen atom effect on chalcogen-based polymers through electrostatic potential, non-covalent interactions, excited state behaviour, and radial distribution function","volume":"13","author":"Mahmood","year":"2022","journal-title":"Polym. Chem."},{"key":"10.1016\/j.jmgm.2024.108745_bib77","doi-asserted-by":"crossref","first-page":"779","DOI":"10.1016\/j.rser.2018.06.031","article-title":"A review of transparent solar photovoltaic technologies","volume":"94","author":"Husain","year":"2018","journal-title":"Renewable and sustainable energy reviews"},{"key":"10.1016\/j.jmgm.2024.108745_bib78","doi-asserted-by":"crossref","DOI":"10.1016\/j.polymer.2022.124675","article-title":"Quantum chemical study of end-capped acceptor and bridge on triphenyl diamine based molecules to enhance the optoelectronic properties of organic solar cells","volume":"245","author":"Jaffar","year":"2022","journal-title":"Polymer"},{"issue":"40","key":"10.1016\/j.jmgm.2024.108745_bib79","doi-asserted-by":"crossref","first-page":"16597","DOI":"10.1021\/ja3050713","article-title":"Solar cell efficiency, self-assembly, and dipole\u2013dipole interactions of isomorphic narrow-band-gap molecules","volume":"134","author":"Takacs","year":"2012","journal-title":"J Am Chem Soc"},{"issue":"9","key":"10.1016\/j.jmgm.2024.108745_bib80","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s00894-021-04867-1","article-title":"Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications","volume":"27","author":"Zahid","year":"2021","journal-title":"J. Mol. Model."},{"issue":"9","key":"10.1016\/j.jmgm.2024.108745_bib81","first-page":"2612","article-title":"Optical and photovoltaic properties of new quinoxalin-2 (1H)-one-based DA organic dyes for efficient dye-sensitized solar cell using DFT","volume":"6","author":"El Assyry","year":"2015","journal-title":"J. Mater. Environ. Sci."},{"key":"10.1016\/j.jmgm.2024.108745_bib82","doi-asserted-by":"crossref","first-page":"162","DOI":"10.1016\/j.polymer.2017.08.044","article-title":"Evaluation of photovoltaic properties and effective conjugated length of DTTTD-based polymers as donor in BHJ solar cells; quantum chemical approach","volume":"126","author":"Ostovan","year":"2017","journal-title":"Polymer"},{"issue":"12","key":"10.1016\/j.jmgm.2024.108745_bib83","doi-asserted-by":"crossref","first-page":"10254","DOI":"10.1021\/acsami.8b00216","article-title":"Quinoxaline-containing nonfullerene small-molecule acceptors with a linear A2-A1-D-A1-A2 skeleton for poly (3-hexylthiophene)-based organic solar cells","volume":"10","author":"Xiao","year":"2018","journal-title":"ACS applied materials & interfaces"},{"issue":"20","key":"10.1016\/j.jmgm.2024.108745_bib84","doi-asserted-by":"crossref","first-page":"10876","DOI":"10.1021\/acs.jpcc.1c01967","article-title":"Fluorination of the quinoxaline-based p-type polymer and n-type small molecule for high V OC organic solar cells","volume":"125","author":"Ji","year":"2021","journal-title":"J. Phys. Chem. C"},{"key":"10.1016\/j.jmgm.2024.108745_bib85","doi-asserted-by":"crossref","first-page":"134","DOI":"10.1016\/j.orgel.2016.01.023","article-title":"Fine structural tuning of diketopyrrolopyrrole-cored donor materials for small molecule-fullerene organic solar cells: a theoretical study","volume":"32","author":"Zhang","year":"2016","journal-title":"Org. Electron."},{"issue":"1","key":"10.1016\/j.jmgm.2024.108745_bib86","doi-asserted-by":"crossref","DOI":"10.1002\/solr.201900377","article-title":"ITC\u20102Cl: a versatile middle\u2010bandgap nonfullerene acceptor for high\u2010efficiency panchromatic ternary organic solar cells","volume":"4","author":"Yan","year":"2020","journal-title":"Sol. RRL"},{"issue":"5","key":"10.1016\/j.jmgm.2024.108745_bib87","doi-asserted-by":"crossref","first-page":"4767","DOI":"10.1021\/acsomega.2c06877","article-title":"In silico designing of thieno [2, 3-b] thiophene core-based highly conjugated, fused-ring, near-infrared sensitive non-fullerene acceptors for organic solar cells","volume":"8","author":"Alarfaji","year":"2023","journal-title":"ACS Omega"},{"issue":"8","key":"10.1016\/j.jmgm.2024.108745_bib88","doi-asserted-by":"crossref","first-page":"4170","DOI":"10.1039\/D1TA09762H","article-title":"Machine learning and molecular dynamics simulation-assisted evolutionary design and discovery pipeline to screen efficient small molecule acceptors for PTB7-Th-based organic solar cells with over 15% efficiency","volume":"10","author":"Mahmood","year":"2022","journal-title":"J. Mater. Chem. A"}],"container-title":["Journal of Molecular Graphics and Modelling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326324000457?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326324000457?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2024,5,5]],"date-time":"2024-05-05T14:14:10Z","timestamp":1714918450000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1093326324000457"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,6]]},"references-count":88,"alternative-id":["S1093326324000457"],"URL":"https:\/\/doi.org\/10.1016\/j.jmgm.2024.108745","relation":{},"ISSN":["1093-3263"],"issn-type":[{"value":"1093-3263","type":"print"}],"subject":[],"published":{"date-parts":[[2024,6]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Tuning the optoelectronic properties of selenophene-diketopyrrolopyrrole-based non-fullerene acceptor to obtain efficient organic solar cells through end-capped modification","name":"articletitle","label":"Article Title"},{"value":"Journal of Molecular Graphics and Modelling","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.jmgm.2024.108745","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2024 Elsevier Inc. All rights reserved.","name":"copyright","label":"Copyright"}],"article-number":"108745"}}