{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,3]],"date-time":"2026-03-03T04:26:16Z","timestamp":1772511976064,"version":"3.50.1"},"reference-count":93,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2023,12,1]],"date-time":"2023-12-01T00:00:00Z","timestamp":1701388800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2023,12,1]],"date-time":"2023-12-01T00:00:00Z","timestamp":1701388800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2023,12,1]],"date-time":"2023-12-01T00:00:00Z","timestamp":1701388800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2023,12,1]],"date-time":"2023-12-01T00:00:00Z","timestamp":1701388800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2023,12,1]],"date-time":"2023-12-01T00:00:00Z","timestamp":1701388800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2023,12,1]],"date-time":"2023-12-01T00:00:00Z","timestamp":1701388800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2023,12,1]],"date-time":"2023-12-01T00:00:00Z","timestamp":1701388800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Molecular Graphics and Modelling"],"published-print":{"date-parts":[[2023,12]]},"DOI":"10.1016\/j.jmgm.2023.108580","type":"journal-article","created":{"date-parts":[[2023,8,2]],"date-time":"2023-08-02T08:27:28Z","timestamp":1690964848000},"page":"108580","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":12,"special_numbering":"C","title":["Exploration of charge transfer analysis and photovoltaics properties of A-D-A type non-fullerene phenazine based molecules to enhance the organic solar cell properties"],"prefix":"10.1016","volume":"125","author":[{"given":"Sabiha","family":"Khanam","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sahar Javaid","family":"Akram","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rasheed Ahmad","family":"Khera","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sadia Tul","family":"Zohra","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ahmed M.","family":"Shawky","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Naifa S.","family":"Alatawi","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mahmoud A.A.","family":"Ibrahim","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ehsan Ullah","family":"Rashid","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"issue":"1","key":"10.1016\/j.jmgm.2023.108580_bib1","first-page":"41","article-title":"Recent developments and applications of nanocomposites in solar cells: a review","volume":"1","author":"Saadi","year":"2019","journal-title":"J. Compos.Compds."},{"key":"10.1016\/j.jmgm.2023.108580_bib2","doi-asserted-by":"crossref","DOI":"10.1016\/j.comptc.2020.112848","article-title":"Designing 2D fused ring materials for small molecules organic solar cells","volume":"1183","author":"Khalid","year":"2020","journal-title":"Comput. Theor. Chem."},{"issue":"8","key":"10.1016\/j.jmgm.2023.108580_bib3","doi-asserted-by":"crossref","first-page":"2845","DOI":"10.1021\/acsenergylett.2c01438","article-title":"High-performance ternary organic solar cells through incorporation of a series of A2-A1-D-A1-A2 type nonfullerene acceptors with different terminal groups","volume":"7","author":"Lan","year":"2022","journal-title":"ACS Energy Lett."},{"issue":"20","key":"10.1016\/j.jmgm.2023.108580_bib4","doi-asserted-by":"crossref","DOI":"10.1002\/aenm.202003777","article-title":"Side\u2010Chain engineering on Y\u2010series acceptors with chlorinated end groups enables high\u2010performance organic solar cells","volume":"11","author":"Chen","year":"2021","journal-title":"Adv. Energy Mater."},{"key":"10.1016\/j.jmgm.2023.108580_bib5","doi-asserted-by":"crossref","first-page":"192","DOI":"10.1016\/j.apenergy.2012.03.009","article-title":"The meaning of energy systems for the genesis of the concept of sustainable development","volume":"97","author":"Schl\u00f6r","year":"2012","journal-title":"Appl. Energy"},{"issue":"36","key":"10.1016\/j.jmgm.2023.108580_bib6","doi-asserted-by":"crossref","first-page":"E8341","DOI":"10.1073\/pnas.1807535115","article-title":"Closely packed, low reorganization energy \u03c0-extended postfullerene acceptors for efficient polymer solar cells","volume":"115","author":"Swick","year":"2018","journal-title":"Proc. Natl. Acad. Sci. USA"},{"issue":"39","key":"10.1016\/j.jmgm.2023.108580_bib7","doi-asserted-by":"crossref","DOI":"10.1002\/adfm.202202954","article-title":"Addition of diquat enhances the electron mobility in various non\u2010fullerene acceptor molecules","volume":"32","author":"Nugraha","year":"2022","journal-title":"Adv. Funct. Mater."},{"issue":"3","key":"10.1016\/j.jmgm.2023.108580_bib8","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1038\/natrevmats.2018.3","article-title":"Non-fullerene acceptors for organic solar cells","volume":"3","author":"Yan","year":"2018","journal-title":"Nat. Rev. Mater."},{"issue":"31","key":"10.1016\/j.jmgm.2023.108580_bib9","doi-asserted-by":"crossref","first-page":"12958","DOI":"10.1002\/anie.202003386","article-title":"Switching between local and global aromaticity in a conjugated macrocycle for high\u2010performance organic sodium\u2010ion battery anodes","volume":"59","author":"Eder","year":"2020","journal-title":"Angew. Chem. Int. Ed."},{"issue":"12","key":"10.1016\/j.jmgm.2023.108580_bib10","doi-asserted-by":"crossref","DOI":"10.1002\/aenm.201702831","article-title":"Terthieno [3, 2\u2010b] thiophene (6T) based low bandgap fused\u2010ring electron acceptor for highly efficient solar cells with a high short\u2010circuit current density and low open\u2010circuit voltage loss","volume":"8","author":"Shi","year":"2018","journal-title":"Adv. Energy Mater."},{"issue":"15","key":"10.1016\/j.jmgm.2023.108580_bib11","doi-asserted-by":"crossref","DOI":"10.1002\/smll.202200580","article-title":"Infrared organic photodetectors employing ultralow bandgap polymer and non\u2010fullerene acceptors for biometric monitoring","volume":"18","author":"Jacoutot","year":"2022","journal-title":"Small"},{"issue":"21","key":"10.1016\/j.jmgm.2023.108580_bib12","doi-asserted-by":"crossref","DOI":"10.1002\/smll.201900134","article-title":"Recent progress in molecular design of fused ring electron acceptors for organic solar cells","volume":"15","author":"Dey","year":"2019","journal-title":"Small"},{"key":"10.1016\/j.jmgm.2023.108580_bib13","article-title":"Recent progress of Y6\u2010derived asymmetric fused ring electron acceptors","author":"Zhang","year":"2022","journal-title":"Adv. Funct. Mater."},{"issue":"17","key":"10.1016\/j.jmgm.2023.108580_bib14","doi-asserted-by":"crossref","DOI":"10.1002\/adfm.202000325","article-title":"Core fluorination enhances solubility and ambient stability of an IDT\u2010based n\u2010type semiconductor in transistor devices","volume":"30","author":"Hodsden","year":"2020","journal-title":"Adv. Funct. Mater."},{"issue":"36","key":"10.1016\/j.jmgm.2023.108580_bib15","doi-asserted-by":"crossref","first-page":"7523","DOI":"10.1039\/C4TC00721B","article-title":"Solution-processed, indacenodithiophene-based, small-molecule organic field-effect transistors and solar cells","volume":"2","author":"Liu","year":"2014","journal-title":"J. Mater. Chem. C"},{"issue":"28","key":"10.1016\/j.jmgm.2023.108580_bib16","doi-asserted-by":"crossref","first-page":"15684","DOI":"10.1039\/D1TA04742F","article-title":"A time and resource efficient machine learning assisted design of non-fullerene small molecule acceptors for P3HT-based organic solar cells and green solvent selection","volume":"9","author":"Mahmood","year":"2021","journal-title":"J. Mater. Chem."},{"issue":"9","key":"10.1016\/j.jmgm.2023.108580_bib17","doi-asserted-by":"crossref","first-page":"2973","DOI":"10.1021\/jacs.6b00853","article-title":"A facile planar fused-ring electron acceptor for as-cast polymer solar cells with 8.71% efficiency","volume":"138","author":"Lin","year":"2016","journal-title":"J. Am. Chem. Soc."},{"issue":"1","key":"10.1016\/j.jmgm.2023.108580_bib18","doi-asserted-by":"crossref","first-page":"132","DOI":"10.1021\/acs.accounts.0c00575","article-title":"Fused-ring electron acceptors for photovoltaics and beyond","volume":"54","author":"Wang","year":"2020","journal-title":"Acc. Chem. Res."},{"issue":"41","key":"10.1016\/j.jmgm.2023.108580_bib19","doi-asserted-by":"crossref","DOI":"10.1002\/anie.202209580","article-title":"Central unit fluorination of non\u2010fullerene acceptors enables highly efficient organic solar cells with over 18% efficiency","volume":"61","author":"Chen","year":"2022","journal-title":"Angew. Chem. Int. Ed."},{"key":"10.1016\/j.jmgm.2023.108580_bib20","doi-asserted-by":"crossref","DOI":"10.1016\/j.snb.2020.128940","article-title":"A TPA-DCPP organic semiconductor film-based room temperature NH3 sensor for insight into the sensing properties","volume":"327","author":"He","year":"2021","journal-title":"Sensor. Actuator. B Chem."},{"key":"10.1016\/j.jmgm.2023.108580_bib21","first-page":"470","volume":"25","author":"Frisch","year":"2009"},{"key":"10.1016\/j.jmgm.2023.108580_bib22","series-title":"Gaussian 09, Revision D","author":"Frisch","year":"2009"},{"issue":"2","key":"10.1016\/j.jmgm.2023.108580_bib23","doi-asserted-by":"crossref","first-page":"297","DOI":"10.1021\/ct700248k","article-title":"Performance of B3LYP density functional methods for a large set of organic molecules","volume":"4","author":"Tirado-Rives","year":"2008","journal-title":"J. Chem. Theor. Comput."},{"issue":"1\u20133","key":"10.1016\/j.jmgm.2023.108580_bib24","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1016\/j.cplett.2004.06.011","article-title":"A new hybrid exchange\u2013correlation functional using the Coulomb-attenuating method (CAM-B3LYP)","volume":"393","author":"Yanai","year":"2004","journal-title":"Chem. Phys. Lett."},{"issue":"2","key":"10.1016\/j.jmgm.2023.108580_bib25","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."},{"issue":"44","key":"10.1016\/j.jmgm.2023.108580_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."},{"issue":"17","key":"10.1016\/j.jmgm.2023.108580_bib27","doi-asserted-by":"crossref","DOI":"10.1063\/1.2191501","article-title":"Time-dependent density functional theory with the generalized restricted-unrestricted approach","volume":"124","author":"Oprea","year":"2006","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.jmgm.2023.108580_bib28","series-title":"Density Functional Response Theory with Applications to Electron and Nuclear Magnetic Resonance","author":"Oprea","year":"2007"},{"key":"10.1016\/j.jmgm.2023.108580_bib29","article-title":"Central unit fluorination of non\u2010fullerene acceptors enables highly efficient organic solar cells with over 18% efficiency","author":"Chen","year":"2022","journal-title":"Angew. Chem., Int. Ed."},{"key":"10.1016\/j.jmgm.2023.108580_bib30","first-page":"595","article-title":"Vanden BoutUniversity of Texas, origin 6.0: scientific data analysis and graphing software origin lab corporation (formerly microcal software, inc.)","author":"Deschenes","year":"2000","journal-title":"Commercial price"},{"key":"10.1016\/j.jmgm.2023.108580_bib31","series-title":"PyMOlyze","author":"Tenderholt","year":"2006"},{"issue":"5","key":"10.1016\/j.jmgm.2023.108580_bib32","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."},{"issue":"15","key":"10.1016\/j.jmgm.2023.108580_bib33","doi-asserted-by":"crossref","first-page":"1353","DOI":"10.1002\/jcc.22966","article-title":"Design of donors with broad absorption regions and suitable frontier molecular orbitals to match typical acceptors via substitution on oligo (thienylenevinylene) toward solar cells","volume":"33","author":"Tang","year":"2012","journal-title":"J. Comput. Chem."},{"issue":"11","key":"10.1016\/j.jmgm.2023.108580_bib34","doi-asserted-by":"crossref","first-page":"7535","DOI":"10.1039\/D3RA00038A","article-title":"Theoretical framework for achieving high Voc in non-fused non-fullerene terthiophene-based end-capped modified derivatives for potential applications in organic photovoltaics","volume":"13","author":"Waqas","year":"2023","journal-title":"RSC Adv."},{"key":"10.1016\/j.jmgm.2023.108580_bib35","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2022.120770","article-title":"End-group modification of terminal acceptors on benzothiadiazole-based BT2F-IC4F molecule to establish efficient organic solar cells","volume":"368","author":"Waqas","year":"2022","journal-title":"J. Mol. Liq."},{"issue":"13","key":"10.1016\/j.jmgm.2023.108580_bib36","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.2023.108580_bib37","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":"9","key":"10.1016\/j.jmgm.2023.108580_bib38","doi-asserted-by":"crossref","first-page":"1","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.2023.108580_bib39","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.2023.108580_bib40","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."},{"issue":"12","key":"10.1016\/j.jmgm.2023.108580_bib41","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s00894-022-05382-7","article-title":"Impact of end-group modifications and planarity on BDP-based non-fullerene acceptors for high-performance organic solar cells by using DFT approach","volume":"28","author":"Saeed","year":"2022","journal-title":"J. Mol. Model."},{"issue":"8","key":"10.1016\/j.jmgm.2023.108580_bib42","doi-asserted-by":"crossref","DOI":"10.1080\/00268976.2019.1662956","article-title":"New small organic molecules based on thieno [2, 3-b] indole for efficient bulk heterojunction organic solar cells: a computational study","volume":"118","author":"Hachi","year":"2020","journal-title":"Mol. Phys."},{"key":"10.1016\/j.jmgm.2023.108580_bib43","doi-asserted-by":"crossref","first-page":"108","DOI":"10.1016\/j.solener.2022.03.072","article-title":"Designing of the indacenodithiophene core-based small molecules for optoelectronic applications: a DFT approach","volume":"237","author":"Akram","year":"2022","journal-title":"Sol. Energy"},{"key":"10.1016\/j.jmgm.2023.108580_bib44","doi-asserted-by":"crossref","DOI":"10.1016\/j.mssp.2021.105689","article-title":"Tuning the optoelectronic properties of dibenzochrysene (DBC) based small molecules for organic solar cells","volume":"127","author":"Sharif","year":"2021","journal-title":"Mater. Sci. Semicond. Process."},{"key":"10.1016\/j.jmgm.2023.108580_bib45","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2019.111963","article-title":"Tuning opto-electronic properties of alkoxy-induced based electron acceptors in infrared region for high performance organic solar cells","volume":"298","author":"Ans","year":"2020","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.jmgm.2023.108580_bib46","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."},{"key":"10.1016\/j.jmgm.2023.108580_bib47","article-title":"End-capped modification of Y-Shaped dithienothiophen [3, 2-b]-pyrrolobenzothiadiazole (TPBT) based non-fullerene acceptors for high performance organic solar cells by using DFT approach","volume":"30","author":"Saeed","year":"2022","journal-title":"Surface. Interfac."},{"issue":"40","key":"10.1016\/j.jmgm.2023.108580_bib48","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":"49","key":"10.1016\/j.jmgm.2023.108580_bib49","doi-asserted-by":"crossref","first-page":"58994","DOI":"10.1021\/acsami.1c14317","article-title":"Effects of halogenation on the benzotriazole unit of non-fullerene acceptors in organic solar cells with high voltages","volume":"13","author":"Dai","year":"2021","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"10.1016\/j.jmgm.2023.108580_bib50","doi-asserted-by":"crossref","DOI":"10.1016\/j.jpcs.2020.109679","article-title":"Persistent prevalence of supramolecular architectures of novel ultrasonically synthesized hydrazones due to hydrogen bonding [X\u2013H\u22ef O; X= N]: experimental and density functional theory analyses","volume":"148","author":"Khalid","year":"2021","journal-title":"J. Phys. Chem. Solid."},{"key":"10.1016\/j.jmgm.2023.108580_bib51","doi-asserted-by":"crossref","DOI":"10.1016\/j.comptc.2021.113416","article-title":"Molecular engineering strategy of naphthalimide based small donor molecules for high-performance organic solar cells","volume":"1204","author":"Naeem","year":"2021","journal-title":"Comput. Theor. Chem."},{"key":"10.1016\/j.jmgm.2023.108580_bib52","doi-asserted-by":"crossref","DOI":"10.1016\/j.cplett.2022.139750","article-title":"Engineering of A-\u03c0-D-\u03c0-A system based non-fullerene acceptors to enhance the photovoltaic properties of organic solar cells; A DFT Approach","author":"Rani","year":"2022","journal-title":"Chem. Phys. Lett."},{"issue":"21","key":"10.1016\/j.jmgm.2023.108580_bib53","doi-asserted-by":"crossref","first-page":"6723","DOI":"10.3390\/ma14216723","article-title":"Rational design and characterization of symmetry-breaking organic semiconductors in polymer solar cells: a theory insight of the asymmetric advantage","volume":"14","author":"Liang","year":"2021","journal-title":"Materials"},{"key":"10.1016\/j.jmgm.2023.108580_bib54","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."},{"key":"10.1016\/j.jmgm.2023.108580_bib55","doi-asserted-by":"crossref","first-page":"399","DOI":"10.1016\/j.materresbull.2017.09.036","article-title":"Nonlinear optical and electronic properties of Cr-, Ni-, and Ti-substituted C20 fullerenes: a quantum-chemical study","volume":"97","author":"Rad","year":"2018","journal-title":"Mater. Res. Bull."},{"issue":"32","key":"10.1016\/j.jmgm.2023.108580_bib56","doi-asserted-by":"crossref","first-page":"20792","DOI":"10.1039\/D2RA04097B","article-title":"Impact of various heterocyclic \u03c0-linkers and their substitution position on the opto-electronic attributes of the A\u2013\u03c0\u2013D\u2013\u03c0\u2013A type IECIO-4F molecule: a comparative analysis","volume":"12","author":"Akram","year":"2022","journal-title":"RSC Adv."},{"key":"10.1016\/j.jmgm.2023.108580_bib57","unstructured":"Yusuf, F.A., Studi Material ZnO Sebagai Basis Pengembangan Material Optoeletronik Dengan Metode DFT."},{"key":"10.1016\/j.jmgm.2023.108580_bib58","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2020.112829","article-title":"Designing alkoxy-induced based high performance near infrared sensitive small molecule acceptors for organic solar cells","volume":"305","author":"Ans","year":"2020","journal-title":"J. Mol. Liq."},{"issue":"2","key":"10.1016\/j.jmgm.2023.108580_bib59","doi-asserted-by":"crossref","first-page":"189","DOI":"10.1002\/jcc.10351","article-title":"Voronoi deformation density (VDD) charges: assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis","volume":"25","author":"Fonseca Guerra","year":"2004","journal-title":"J. Comput. Chem."},{"issue":"37","key":"10.1016\/j.jmgm.2023.108580_bib60","doi-asserted-by":"crossref","first-page":"24125","DOI":"10.1021\/acsomega.0c03796","article-title":"In silico modeling of new \u201cY-Series\u201d-based near-infrared sensitive non-fullerene acceptors for efficient organic solar cells","volume":"5","author":"Khan","year":"2020","journal-title":"ACS Omega"},{"key":"10.1016\/j.jmgm.2023.108580_bib61","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."},{"issue":"45","key":"10.1016\/j.jmgm.2023.108580_bib62","doi-asserted-by":"crossref","first-page":"29300","DOI":"10.1039\/D2RA05934G","article-title":"Designing dibenzosilole core based, A 2\u2013\u03c0\u2013A 1\u2013\u03c0\u2013D\u2013\u03c0\u2013A 1\u2013\u03c0\u2013A 2 type donor molecules for promising photovoltaic parameters in organic photovoltaic cells","volume":"12","author":"Rani","year":"2022","journal-title":"RSC Adv."},{"key":"10.1016\/j.jmgm.2023.108580_bib63","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":"3","key":"10.1016\/j.jmgm.2023.108580_bib64","doi-asserted-by":"crossref","first-page":"387","DOI":"10.1016\/j.matchemphys.2014.02.027","article-title":"Rational design and characterization of high-efficiency planar A\u2013\u03c0\u2013D\u2013\u03c0\u2013A type electron donors in small molecule organic solar cells: a quantum chemical approach","volume":"145","author":"Wang","year":"2014","journal-title":"Mater. Chem. Phys."},{"key":"10.1016\/j.jmgm.2023.108580_bib65","article-title":"Depicting the role of end-capped acceptors to amplify the photovoltaic properties of benzothiadiazole core-based molecules for high-performance organic solar cell applications","volume":"1211","author":"Rashid","year":"2022","journal-title":"Comput. Theor. Chem."},{"key":"10.1016\/j.jmgm.2023.108580_bib66","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."},{"key":"10.1016\/j.jmgm.2023.108580_bib67","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","author":"Rani","year":"2022","journal-title":"Comput. Theor. Chem."},{"key":"10.1016\/j.jmgm.2023.108580_bib68","doi-asserted-by":"crossref","first-page":"222","DOI":"10.1016\/j.cplett.2018.11.051","article-title":"First theoretical probe for efficient enhancement of nonlinear optical properties of quinacridone based compounds through various modifications","volume":"715","author":"Khan","year":"2019","journal-title":"Chem. Phys. Lett."},{"issue":"34","key":"10.1016\/j.jmgm.2023.108580_bib69","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."},{"key":"10.1016\/j.jmgm.2023.108580_bib70","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":"1","key":"10.1016\/j.jmgm.2023.108580_bib71","doi-asserted-by":"crossref","first-page":"193","DOI":"10.3390\/ma12010193","article-title":"Design, electron transfer process, and opto-electronic property of solar cell using triphenylamine-based D-\u03c0-A architectures","volume":"12","author":"Li","year":"2019","journal-title":"Materials"},{"issue":"5","key":"10.1016\/j.jmgm.2023.108580_bib72","doi-asserted-by":"crossref","first-page":"2248","DOI":"10.1021\/acs.jcim.9b00187","article-title":"Theoretical design of D\u2212 \u03c0\u2013A\u2013A sensitizers with narrow band gap and broad spectral response based on boron dipyrromethene for dye-sensitized solar cells","volume":"59","author":"Liu","year":"2019","journal-title":"J. Chem. Inf. Model."},{"issue":"11","key":"10.1016\/j.jmgm.2023.108580_bib73","doi-asserted-by":"crossref","first-page":"4537","DOI":"10.1039\/c1ee01638e","article-title":"Investigation of the photoinduced electron injection processes for p-type triphenylamine-sensitized solar cells","volume":"4","author":"Preat","year":"2011","journal-title":"Energy Environ. Sci."},{"issue":"1\u20133","key":"10.1016\/j.jmgm.2023.108580_bib74","doi-asserted-by":"crossref","first-page":"56","DOI":"10.1016\/j.chemphys.2010.08.001","article-title":"Improvement of the efficiency of thiophene-bridged compounds for dye-sensitized solar cells","volume":"376","author":"Preat","year":"2010","journal-title":"Chem. Phys."},{"issue":"40","key":"10.1016\/j.jmgm.2023.108580_bib75","doi-asserted-by":"crossref","first-page":"18907","DOI":"10.1021\/jp0514123","article-title":"Molecular adjustment of the electronic properties of nanoporous electrodes in dye-sensitized solar cells","volume":"109","author":"R\u00fchle","year":"2005","journal-title":"J. Phys. Chem. B"},{"issue":"4","key":"10.1016\/j.jmgm.2023.108580_bib76","doi-asserted-by":"crossref","first-page":"2592","DOI":"10.1021\/la902897z","article-title":"How the nature of triphenylamine-polyene dyes in dye-sensitized solar cells affects the open-circuit voltage and electron lifetimes","volume":"26","author":"Marinado","year":"2010","journal-title":"Langmuir"},{"issue":"18","key":"10.1016\/j.jmgm.2023.108580_bib77","doi-asserted-by":"crossref","first-page":"11557","DOI":"10.1039\/D2RA00906D","article-title":"The role of the donor group and electron-accepting substitutions inserted in \u03c0-linkers in tuning the optoelectronic properties of D\u2013\u03c0\u2013A dye-sensitized solar cells: a DFT\/TDDFT study","volume":"12","author":"Roohi","year":"2022","journal-title":"RSC Adv."},{"issue":"6","key":"10.1016\/j.jmgm.2023.108580_bib78","doi-asserted-by":"crossref","DOI":"10.1016\/j.heliyon.2021.e07171","article-title":"Theoretical design of D-\u03c0-A system new dyes candidate for DSSC application","volume":"7","author":"Kacimi","year":"2021","journal-title":"Heliyon"},{"issue":"7","key":"10.1016\/j.jmgm.2023.108580_bib79","doi-asserted-by":"crossref","first-page":"1934","DOI":"10.1039\/C8TC05660A","article-title":"Global performance evaluation of solar cells using two models: from charge-transfer and recombination mechanisms to photoelectric properties","volume":"7","author":"Ren","year":"2019","journal-title":"J. Mater. Chem. C"},{"issue":"3","key":"10.1016\/j.jmgm.2023.108580_bib80","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":"19","key":"10.1016\/j.jmgm.2023.108580_bib81","doi-asserted-by":"crossref","first-page":"7743","DOI":"10.1021\/jacs.8b12937","article-title":"14.7% efficiency organic photovoltaic cells enabled by active materials with a large electrostatic potential difference","volume":"141","author":"Yao","year":"2019","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.jmgm.2023.108580_bib82","doi-asserted-by":"crossref","DOI":"10.1016\/j.comptc.2022.113904","article-title":"Designing of symmetrical A-D-A 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."},{"issue":"41","key":"10.1016\/j.jmgm.2023.108580_bib83","doi-asserted-by":"crossref","first-page":"23586","DOI":"10.1039\/D0CP03814H","article-title":"End-capped group manipulation of non-fullerene acceptors for efficient organic photovoltaic solar cells: a DFT study","volume":"22","author":"Ahmed","year":"2020","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"8","key":"10.1016\/j.jmgm.2023.108580_bib84","doi-asserted-by":"crossref","first-page":"1111","DOI":"10.1002\/anie.199311113","article-title":"Electron transfer reactions in chemistry: theory and experiment (Nobel lecture)","volume":"32","author":"Marcus","year":"1993","journal-title":"Angew Chem. Int. Ed. Engl."},{"issue":"4","key":"10.1016\/j.jmgm.2023.108580_bib85","doi-asserted-by":"crossref","first-page":"748","DOI":"10.1021\/ja00394a004","article-title":"Quantum effects for electron-transfer reactions in the\" inverted region\"","volume":"103","author":"Siders","year":"1981","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.jmgm.2023.108580_bib86","article-title":"Tris-isopropyl-sily-ethynyl anthracene based small molecules for organic solar cells with efficient photovoltaic parameters","volume":"1202","author":"Kayani","year":"2021","journal-title":"Comput. Theor. Chem."},{"key":"10.1016\/j.jmgm.2023.108580_bib87","article-title":"Deciphering the role of hole transport layer HOMO level on the open circuit voltage of perovskite solar cells","author":"Jiang","year":"2022","journal-title":"Adv. Mater. Interfac."},{"issue":"30","key":"10.1016\/j.jmgm.2023.108580_bib88","doi-asserted-by":"crossref","DOI":"10.1002\/adfm.202102694","article-title":"Crumple durable ultraflexible organic solar cells with an excellent power\u2010per\u2010weight performance","volume":"31","author":"Song","year":"2021","journal-title":"Adv. Funct. Mater."},{"key":"10.1016\/j.jmgm.2023.108580_bib89","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."},{"issue":"44","key":"10.1016\/j.jmgm.2023.108580_bib90","doi-asserted-by":"crossref","first-page":"28608","DOI":"10.1039\/D2RA05239C","article-title":"Quantum chemical modification of indaceno dithiophene-based small acceptor molecules with enhanced photovoltaic aspects for highly efficient organic solar cells","volume":"12","author":"Rashid","year":"2022","journal-title":"RSC Adv."},{"key":"10.1016\/j.jmgm.2023.108580_bib91","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":"8","key":"10.1016\/j.jmgm.2023.108580_bib92","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."},{"key":"10.1016\/j.jmgm.2023.108580_bib93","doi-asserted-by":"crossref","DOI":"10.1016\/j.nanoen.2021.106174","article-title":"Benzothiadiazole-based non-fullerene acceptors","volume":"87","author":"Nie","year":"2021","journal-title":"Nano Energy"}],"container-title":["Journal of Molecular Graphics and Modelling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S109332632300178X?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S109332632300178X?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,10,21]],"date-time":"2025-10-21T21:14:23Z","timestamp":1761081263000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S109332632300178X"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,12]]},"references-count":93,"alternative-id":["S109332632300178X"],"URL":"https:\/\/doi.org\/10.1016\/j.jmgm.2023.108580","relation":{},"ISSN":["1093-3263"],"issn-type":[{"value":"1093-3263","type":"print"}],"subject":[],"published":{"date-parts":[[2023,12]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Exploration of charge transfer analysis and photovoltaics properties of A-D-A type non-fullerene phenazine based molecules to enhance the organic solar cell properties","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.2023.108580","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2023 Elsevier Inc. All rights reserved.","name":"copyright","label":"Copyright"}],"article-number":"108580"}}