{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,30]],"date-time":"2026-10-30T04:05:55Z","timestamp":1793333155141,"version":"4.5.0"},"reference-count":60,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2025,5,1]],"date-time":"2025-05-01T00:00:00Z","timestamp":1746057600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2025,5,1]],"date-time":"2025-05-01T00:00:00Z","timestamp":1746057600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2025,5,1]],"date-time":"2025-05-01T00:00:00Z","timestamp":1746057600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2025,5,1]],"date-time":"2025-05-01T00:00:00Z","timestamp":1746057600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2025,5,1]],"date-time":"2025-05-01T00:00:00Z","timestamp":1746057600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2025,5,1]],"date-time":"2025-05-01T00:00:00Z","timestamp":1746057600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2025,5,1]],"date-time":"2025-05-01T00:00:00Z","timestamp":1746057600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100004054","name":"King Abdulaziz University","doi-asserted-by":"publisher","award":["122-247-2024"],"award-info":[{"award-number":["122-247-2024"]}],"id":[{"id":"10.13039\/501100004054","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100011665","name":"Deanship of Scientific Research, King Saud University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100011665","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":[[2025,5]]},"DOI":"10.1016\/j.jmgm.2025.108968","type":"journal-article","created":{"date-parts":[[2025,2,3]],"date-time":"2025-02-03T02:17:34Z","timestamp":1738549054000},"page":"108968","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":12,"special_numbering":"C","title":["Strategic control of electron donation in D-A-\u03c0-A dyes: Insights from DFT calculations for enhanced DSSC and NLO performance"],"prefix":"10.1016","volume":"136","author":[{"given":"Ruba A.","family":"Alolyan","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6313-9400","authenticated-orcid":false,"given":"Nuha","family":"Wazzan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"issue":"11","key":"10.1016\/j.jmgm.2025.108968_bib1","doi-asserted-by":"crossref","first-page":"42","DOI":"10.1016\/S1369-7021(07)70278-X","article-title":"Third-generation photovoltaics","volume":"10","author":"Conibeer","year":"2007","journal-title":"Mater. Today"},{"issue":"6346","key":"10.1016\/j.jmgm.2025.108968_bib2","doi-asserted-by":"crossref","first-page":"737","DOI":"10.1038\/353737a0","article-title":"A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films","volume":"353","author":"O'Regan","year":"1991","journal-title":"Nature"},{"issue":"88","key":"10.1016\/j.jmgm.2025.108968_bib3","doi-asserted-by":"crossref","first-page":"15894","DOI":"10.1039\/C5CC06759F","article-title":"Highly-efficient dye-sensitized solar cells with collaborative sensitization by silyl-anchor and carboxy-anchor dyes","volume":"51","author":"Kakiage","year":"2015","journal-title":"Chem. Commun."},{"key":"10.1016\/j.jmgm.2025.108968_bib4","series-title":"Solar Cells: from Materials to Device Technology","first-page":"185","article-title":"Basic concepts, engineering, and advances in dye-sensitized solar cells","author":"Mathpal","year":"2020"},{"issue":"12","key":"10.1016\/j.jmgm.2025.108968_bib5","doi-asserted-by":"crossref","first-page":"1647","DOI":"10.1002\/aenm.201300367","article-title":"Convergent\/divergent synthesis of a linker-varied series of dyes for dye-sensitized solar cells based on the D35 donor","volume":"3","author":"Gabrielsson","year":"2013","journal-title":"Adv. Energy Mater."},{"issue":"15","key":"10.1016\/j.jmgm.2025.108968_bib6","doi-asserted-by":"crossref","first-page":"5722","DOI":"10.1021\/ja500280r","article-title":"Influence of the donor size in D\u2212\u03c0\u2013A organic dyes for dye-sensitized solar cells","volume":"136","author":"Yang","year":"2014","journal-title":"J. Am. Chem. Soc."},{"issue":"1","key":"10.1016\/j.jmgm.2025.108968_bib7","doi-asserted-by":"crossref","first-page":"38","DOI":"10.1007\/s12200-016-0568-5","article-title":"Atypical organic dyes used as sensitizers for efficient dye-sensitized solar cells","volume":"9","author":"Hu","year":"2016","journal-title":"Front. Optoelectron."},{"issue":"10","key":"10.1016\/j.jmgm.2025.108968_bib8","doi-asserted-by":"crossref","first-page":"4257","DOI":"10.1007\/s11164-021-04531-6","article-title":"Benzocarbazole-based D\u2013Di\u2013\u03c0\u2013A dyes for DSSCs: DFT\/TD-DFT study of influence of auxiliary donors on the performance of free dye and dye\u2013TiO2 interface","volume":"47","author":"Etabti","year":"2021","journal-title":"Res. Chem. Intermed."},{"issue":"4","key":"10.1016\/j.jmgm.2025.108968_bib9","doi-asserted-by":"crossref","first-page":"756","DOI":"10.1002\/adfm.201001801","article-title":"Organic D-A-\u03c0-A solar cell sensitizers with improved stability and spectral response","volume":"21","author":"Zhu","year":"2011","journal-title":"Adv. Funct. Mater."},{"issue":"5","key":"10.1016\/j.jmgm.2025.108968_bib10","doi-asserted-by":"crossref","first-page":"2039","DOI":"10.1039\/C2CS35346F","article-title":"Organic sensitizers from D\u2013\u03c0\u2013A to D\u2013A\u2013\u03c0\u2013A: effect of the internal electron-withdrawing units on molecular absorption, energy levels and photovoltaic performances","volume":"42","author":"Wu","year":"2013","journal-title":"Chem. Soc. Rev."},{"issue":"2","key":"10.1016\/j.jmgm.2025.108968_bib11","doi-asserted-by":"crossref","DOI":"10.1002\/advs.201902269","article-title":"From straw to device interface: carboxymethyl-cellulose-based modified interlayer for enhanced power conversion efficiency of organic solar cells","volume":"7","author":"Wu","year":"2020","journal-title":"Adv. Sci."},{"key":"10.1016\/j.jmgm.2025.108968_bib12","doi-asserted-by":"crossref","DOI":"10.1016\/j.dyepig.2019.107683","article-title":"Three-component one-pot reaction for molecular engineering of novel cost-effective highly rigid quinoxaline-based photosensitizers for highly efficient DSSCs application: remarkable photovoltage","volume":"171","author":"Lyu","year":"2019","journal-title":"Dyes Pigments"},{"issue":"11","key":"10.1016\/j.jmgm.2025.108968_bib13","doi-asserted-by":"crossref","first-page":"3192","DOI":"10.1039\/C5EE02822A","article-title":"Dithienopicenocarbazole as the kernel module of low-energy-gap organic dyes for efficient conversion of sunlight to electricity","volume":"8","author":"Yao","year":"2015","journal-title":"Energy Environ. Sci."},{"issue":"11","key":"10.1016\/j.jmgm.2025.108968_bib14","doi-asserted-by":"crossref","first-page":"4465","DOI":"10.1021\/jp067930a","article-title":"New triphenylamine-based organic dyes for efficient dye-sensitized solar cells","volume":"111","author":"Liang","year":"2007","journal-title":"J. Phys. Chem. C"},{"issue":"33","key":"10.1016\/j.jmgm.2025.108968_bib15","doi-asserted-by":"crossref","first-page":"20520","DOI":"10.1039\/C6RA28396A","article-title":"Screening and design of high-performance indoline-based dyes for DSSCs","volume":"7","author":"Li","year":"2017","journal-title":"RSC Adv."},{"key":"10.1016\/j.jmgm.2025.108968_bib16","article-title":"Effect of tetrahydroquinoline dyes structure on the performance of organic dye-sensitized solar cells","volume":"19","author":"Chen","year":"2007","journal-title":"Chemistry of Materials - CHEM MATER"},{"key":"10.1016\/j.jmgm.2025.108968_bib17","doi-asserted-by":"crossref","first-page":"328","DOI":"10.1016\/j.orgel.2018.09.039","article-title":"Theoretical study of triphenylamine-based organic dyes with mono-, di-, and tri-anchoring groups for dye-sensitized solar cells","volume":"63","author":"Wazzan","year":"2018","journal-title":"Org. Electron."},{"key":"10.1016\/j.jmgm.2025.108968_bib18","first-page":"475","article-title":"Time-dependent density functional theory study of squaraine dye-sensitized solar cells","author":"Rocca","year":"2009","journal-title":"Chem. Phys. Lett."},{"key":"10.1016\/j.jmgm.2025.108968_bib19","doi-asserted-by":"crossref","DOI":"10.1016\/j.dyepig.2022.110380","article-title":"Mini review on the molecular engineering of photosensitizer: current status and prospects of metal-free\/porphyrin frameworks at the interface of dye-sensitized solar cells","volume":"203","author":"Ramasamy","year":"2022","journal-title":"Dyes Pigments"},{"issue":"34","key":"10.1016\/j.jmgm.2025.108968_bib20","doi-asserted-by":"crossref","first-page":"17382","DOI":"10.1021\/jp402645h","article-title":"Molecular engineering of indoline-based D\u2013a\u2212\u03c0\u2013A organic sensitizers toward high efficiency performance from first-principles calculations","volume":"117","author":"Ding","year":"2013","journal-title":"J. Phys. Chem. C"},{"issue":"16","key":"10.1016\/j.jmgm.2025.108968_bib21","doi-asserted-by":"crossref","first-page":"8526","DOI":"10.1021\/acs.jpcc.0c00369","article-title":"Effect of electron-withdrawing\/-donating groups on the sensitizing action of the novel organic dye \u201c3-(5-(4-(diphenylamino)styryl)thiophen-2-yl)-2-cyanoacrylic acid\u201d for N-type dye-sensitized solar cells: a theoretical study","volume":"124","author":"Sen","year":"2020","journal-title":"J. Phys. Chem. C"},{"issue":"13","key":"10.1016\/j.jmgm.2025.108968_bib22","doi-asserted-by":"crossref","first-page":"5185","DOI":"10.3390\/molecules28135185","article-title":"Efficient D-\u03c0-\u03c0-A-type dye sensitizer based on a benzothiadiazole moiety: a computational study","volume":"28","author":"Mustafa","year":"2023","journal-title":"Molecules"},{"issue":"36","key":"10.1016\/j.jmgm.2025.108968_bib23","doi-asserted-by":"crossref","first-page":"7509","DOI":"10.1016\/j.tet.2012.05.052","article-title":"2,1,3-Benzothiadiazole-containing donor\u2013acceptor\u2013acceptor dyes for dye-sensitized solar cells","volume":"68","author":"Lin","year":"2012","journal-title":"Tetrahedron"},{"issue":"7","key":"10.1016\/j.jmgm.2025.108968_bib24","doi-asserted-by":"crossref","first-page":"3227","DOI":"10.1039\/C4NJ00651H","article-title":"2-Diphenylaminothiophene as the donor of porphyrin sensitizers for dye-sensitized solar cells","volume":"38","author":"Wang","year":"2014","journal-title":"New J. Chem."},{"key":"10.1016\/j.jmgm.2025.108968_bib25","series-title":"Gaussian 09, Revision D.01-SMP","author":"Frisch","year":"2016"},{"issue":"7","key":"10.1016\/j.jmgm.2025.108968_bib26","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","article-title":"Density\u2010functional thermochemistry. III. The role of exact exchange","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"issue":"2","key":"10.1016\/j.jmgm.2025.108968_bib27","doi-asserted-by":"crossref","first-page":"1372","DOI":"10.1063\/1.464304","article-title":"A new mixing of Hartree\u2013Fock and local density\u2010functional theories","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"issue":"1","key":"10.1016\/j.jmgm.2025.108968_bib28","doi-asserted-by":"crossref","first-page":"270","DOI":"10.1063\/1.448799","article-title":"Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg","volume":"82","author":"Hay","year":"1985","journal-title":"J. Chem. Phys."},{"issue":"18","key":"10.1016\/j.jmgm.2025.108968_bib29","doi-asserted-by":"crossref","first-page":"9782","DOI":"10.1021\/acs.jpcc.5b03667","article-title":"Theoretical study of WS-9-Based organic sensitizers for unusual vis\/NIR absorption and highly efficient dye-sensitized solar cells","volume":"119","author":"Li","year":"2015","journal-title":"J. Phys. Chem. C"},{"key":"10.1016\/j.jmgm.2025.108968_bib30","article-title":"Insight into D\u2013a\u2212\u03c0\u2013A structured sensitizers: a promising route to highly efficient and stable dye-sensitized solar cells","volume":"7","author":"Wu","year":"2015","journal-title":"ACS Appl. Mater. Interfaces"},{"issue":"11","key":"10.1016\/j.jmgm.2025.108968_bib31","doi-asserted-by":"crossref","first-page":"1995","DOI":"10.1021\/jp9716997","article-title":"Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model","volume":"102","author":"Barone","year":"1998","journal-title":"J. Phys. Chem."},{"issue":"6","key":"10.1016\/j.jmgm.2025.108968_bib32","doi-asserted-by":"crossref","first-page":"669","DOI":"10.1002\/jcc.10189","article-title":"Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model","volume":"24","author":"Cossi","year":"2003","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.jmgm.2025.108968_bib33","series-title":"AOMix: Program for Molecular Orbital Analysis","author":"Gorelsk","year":"2017"},{"issue":"1","key":"10.1016\/j.jmgm.2025.108968_bib34","doi-asserted-by":"crossref","first-page":"187","DOI":"10.1016\/S0022-328X(01)01079-8","article-title":"Electronic structure and spectra of ruthenium diimine complexes by density functional theory and INDO\/S. Comparison of the two methods","volume":"635","author":"Gorelsky","year":"2001","journal-title":"J. Organomet. Chem."},{"issue":"8","key":"10.1016\/j.jmgm.2025.108968_bib35","doi-asserted-by":"crossref","first-page":"2498","DOI":"10.1021\/ct200308m","article-title":"A qualitative index of spatial extent in charge-transfer excitations","volume":"7","author":"Le Bahers","year":"2011","journal-title":"J. Chem. Theor. Comput."},{"issue":"8","key":"10.1016\/j.jmgm.2025.108968_bib36","doi-asserted-by":"crossref","first-page":"8261","DOI":"10.1039\/c2ee22108j","article-title":"High-conversion-efficiency organic dye-sensitized solar cells: molecular engineering on D\u2013A\u2013\u03c0-A featured organic indoline dyes","volume":"5","author":"Wu","year":"2012","journal-title":"Energy Environ. Sci."},{"key":"10.1016\/j.jmgm.2025.108968_bib37","article-title":"Theoretical design of new triphenylamine based dyes for the fabrication of DSSCs: a DFT\/TD-DFT study","volume":"22","author":"Dutta","year":"2020","journal-title":"Mater. Today Commun."},{"issue":"62","key":"10.1016\/j.jmgm.2025.108968_bib38","doi-asserted-by":"crossref","first-page":"39246","DOI":"10.1039\/D1RA05887H","article-title":"Tuning the charge transfer and optoelectronic properties of tetrathiafulvalene based organic dye-sensitized solar cells: a theoretical approach","volume":"11","author":"Bora","year":"2021","journal-title":"RSC Adv."},{"issue":"22","key":"10.1016\/j.jmgm.2025.108968_bib39","doi-asserted-by":"crossref","first-page":"11946","DOI":"10.1021\/jp3030667","article-title":"Through-space charge transfer in rod-like molecules: lessons from theory","volume":"116","author":"Ciofini","year":"2012","journal-title":"J. Phys. Chem. C"},{"issue":"6861","key":"10.1016\/j.jmgm.2025.108968_bib40","doi-asserted-by":"crossref","first-page":"338","DOI":"10.1038\/35104607","article-title":"Photoelectrochemical cells","volume":"414","author":"Gr\u00e4tzel","year":"2001","journal-title":"Nature"},{"issue":"9","key":"10.1016\/j.jmgm.2025.108968_bib41","doi-asserted-by":"crossref","first-page":"2053","DOI":"10.1021\/jp993187t","article-title":"Nature of photovoltaic action in dye-sensitized solar cells","volume":"104","author":"Cahen","year":"2000","journal-title":"J. Phys. Chem. B"},{"key":"10.1016\/j.jmgm.2025.108968_bib42","series-title":"Symmetry and Spectroscopy : an Introduction to Vibrational and Electronic Spectroscopy","author":"Harris","year":"1989"},{"issue":"6","key":"10.1016\/j.jmgm.2025.108968_bib43","doi-asserted-by":"crossref","first-page":"1291","DOI":"10.1002\/adfm.201102519","article-title":"Significant improvement of dye-sensitized solar cell performance by small structural modification in \u03c0-conjugated donor\u2013acceptor dyes","volume":"22","author":"Haid","year":"2012","journal-title":"Adv. Funct. Mater."},{"key":"10.1016\/j.jmgm.2025.108968_bib44","doi-asserted-by":"crossref","DOI":"10.1016\/j.mtcomm.2024.109756","article-title":"Chemical structure modification of brazilin-based natural dye with TiO2 nanostructure improves photovoltaic properties for maximum simulated PCE for DSSCs application","author":"Malashi","year":"2024","journal-title":"Mater. Today Commun."},{"issue":"20","key":"10.1016\/j.jmgm.2025.108968_bib45","doi-asserted-by":"crossref","first-page":"4184","DOI":"10.1021\/jp0225774","article-title":"Ionization potential, electron affinity, electronegativity, hardness, and electron excitation energy: molecular properties from density functional theory orbital energies","volume":"107","author":"Zhan","year":"2003","journal-title":"J. Phys. Chem."},{"key":"10.1016\/j.jmgm.2025.108968_bib46","first-page":"47","article-title":"The linear, nonlinear optical properties and quantum chemical parameters of some Sudan dyes","volume":"16","author":"E\u015fme","year":"2014","journal-title":"BA\u00dc Fen Bil. Enst. Dergisi"},{"issue":"6","key":"10.1016\/j.jmgm.2025.108968_bib47","doi-asserted-by":"crossref","first-page":"2451","DOI":"10.1007\/s11224-020-01596-8","article-title":"Investigation of optoelectronic properties of triphenylamine-based dyes featuring heterocyclic anchoring groups for DSSCs' applications: a theoretical study","volume":"31","author":"Deogratias","year":"2020","journal-title":"Struct. Chem."},{"issue":"14","key":"10.1016\/j.jmgm.2025.108968_bib48","doi-asserted-by":"crossref","first-page":"8321","DOI":"10.1021\/acsomega.0c00784","article-title":"Rational design of bay-annulated indigo (Bai)-Based oligomers for bulk heterojunction organic solar cells: a density functional theory (DFT) study","volume":"5","author":"Ahmed","year":"2020","journal-title":"ACS Omega"},{"issue":"3","key":"10.1016\/j.jmgm.2025.108968_bib49","doi-asserted-by":"crossref","first-page":"538","DOI":"10.1021\/jp991085x","article-title":"Parameters influencing charge recombination kinetics in dye-sensitized nanocrystalline titanium dioxide films","volume":"104","author":"Haque","year":"2000","journal-title":"J. Phys. Chem. B"},{"issue":"4","key":"10.1016\/j.jmgm.2025.108968_bib50","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1021\/cr050140x","article-title":"Charge transport in organic semiconductors","volume":"107","author":"Coropceanu","year":"2007","journal-title":"Chem. Rev."},{"issue":"45","key":"10.1016\/j.jmgm.2025.108968_bib51","doi-asserted-by":"crossref","first-page":"10195","DOI":"10.1021\/acs.jpcb.0c06046","article-title":"Accurate nonlinear optical properties of solvated para-nitroaniline predicted by an electrostatic discrete local field approach","volume":"124","author":"Hrivn\u00e1k","year":"2020","journal-title":"J. Phys. Chem. B"},{"issue":"1","key":"10.1016\/j.jmgm.2025.108968_bib52","doi-asserted-by":"crossref","first-page":"7","DOI":"10.17678\/beuscitech.47153","article-title":"An experimental study on relationship between hammett substituent constant and electronic absorption wavelength of some azo dyes","volume":"1","author":"S\u0130D\u0130R","year":"2011","journal-title":"Bitlis Eren University Journal of Science and Technology"},{"issue":"12","key":"10.1016\/j.jmgm.2025.108968_bib53","doi-asserted-by":"crossref","first-page":"365","DOI":"10.1007\/s00894-023-05766-3","article-title":"Theoretical investigation of the effect of changing the auxiliary acceptor on the performance of organic D-A'-A dyes used as sensitizers in DSSCs","volume":"29","author":"Bouzineb","year":"2023","journal-title":"J. Mol. Model."},{"key":"10.1016\/j.jmgm.2025.108968_bib54","doi-asserted-by":"crossref","DOI":"10.1016\/j.jmgm.2023.108427","article-title":"Performance enhancement of catechin-graphene quantum dot nanocomposites functionalized with carboxyl and doped\/decorated with boron towards dye-sensitized solar cell applications: DFT and TD-DFT calculations","volume":"121","author":"Alsmani","year":"2023","journal-title":"J. Mol. Graph. Model."},{"issue":"30","key":"10.1016\/j.jmgm.2025.108968_bib55","doi-asserted-by":"crossref","DOI":"10.1088\/0953-8984\/24\/30\/305301","article-title":"Ab initio study of neutral (TiO2)n clusters and their interactions with water and transition metal atoms","volume":"24","author":"\u00c7ak\u0131r","year":"2012","journal-title":"J. Phys. Condens. Matter"},{"key":"10.1016\/j.jmgm.2025.108968_bib56","doi-asserted-by":"crossref","DOI":"10.1016\/j.mssp.2022.106935","article-title":"Effect of substituent in the acceptor on optical and electronic properties of triphenylamine based dyes: a density functional theory\/time-dependent density functional theory investigation","volume":"150","author":"Deogratias","year":"2022","journal-title":"Mater. Sci. Semicond. Process."},{"key":"10.1016\/j.jmgm.2025.108968_bib57","first-page":"120","article-title":"The effect of donor group rigidification on the electronic and optical properties of arylamine-based metal-free dyes for dye-sensitized solar cells: a computational study","author":"Estrella - Pajulas","year":"2016","journal-title":"J. Phys. Chem."},{"issue":"6","key":"10.1016\/j.jmgm.2025.108968_bib58","doi-asserted-by":"crossref","first-page":"3309","DOI":"10.1021\/acs.jpcc.8b10708","article-title":"Electronic structure and optical properties of designed photo-efficient indoline-based dye-sensitizers with D\u2013a\u2212\u03c0\u2013A framework","volume":"123","author":"Roy","year":"2019","journal-title":"J. Phys. Chem. C"},{"key":"10.1016\/j.jmgm.2025.108968_bib59","doi-asserted-by":"crossref","DOI":"10.1016\/j.jmgm.2023.108691","article-title":"Designed complexes combining brazilein and brazilin with betanidin for dye-sensitized solar cell application: DFT and TD-DFT study","volume":"127","author":"Malashi","year":"2024","journal-title":"J. Mol. Graph. Model."},{"issue":"9","key":"10.1016\/j.jmgm.2025.108968_bib60","doi-asserted-by":"crossref","first-page":"1613","DOI":"10.1021\/acs.jpca.5b12215","article-title":"The nature of the donor motif in acceptor-bridge-donor dyes as an influence in the electron photo-injection mechanism in DSSCs","volume":"120","author":"Zarate","year":"2016","journal-title":"J. Phys. Chem."}],"container-title":["Journal of Molecular Graphics and Modelling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326325000282?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326325000282?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,5,14]],"date-time":"2026-05-14T22:37:56Z","timestamp":1778798276000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1093326325000282"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,5]]},"references-count":60,"alternative-id":["S1093326325000282"],"URL":"https:\/\/doi.org\/10.1016\/j.jmgm.2025.108968","relation":{},"ISSN":["1093-3263"],"issn-type":[{"value":"1093-3263","type":"print"}],"subject":[],"published":{"date-parts":[[2025,5]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Strategic control of electron donation in D-A-\u03c0-A dyes: Insights from DFT calculations for enhanced DSSC and NLO performance","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.2025.108968","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2025 Elsevier Inc. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"108968"}}