{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,28]],"date-time":"2026-09-28T12:02:34Z","timestamp":1790596954288,"version":"4.1.0"},"reference-count":50,"publisher":"MDPI AG","issue":"19","license":[{"start":{"date-parts":[[2026,9,26]],"date-time":"2026-09-26T00:00:00Z","timestamp":1790380800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100005668","name":"PDPG-FAPDF-CAPES","doi-asserted-by":"publisher","award":["00193-00000867\/2024-94"],"award-info":[{"award-number":["00193-00000867\/2024-94"]}],"id":[{"id":"10.13039\/501100005668","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003593","name":"CNPq","doi-asserted-by":"publisher","award":["444496\/2024-6"],"award-info":[{"award-number":["444496\/2024-6"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]},{"award":["444496\/2024-6"],"award-info":[{"award-number":["444496\/2024-6"]}],"id":[{"id":"https:\/\/ror.org\/03swz6y49","id-type":"ROR","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Metal-free donor\u2013\u03c0\u2013acceptor (D\u2013\u03c0\u2013A) dyes are attractive, low-cost sensitizers for dye-sensitized solar cells (DSSC), and computational screening allows rapid exploration of this vast chemical space. However, most screening protocols characterize each candidate from a single low-energy conformer, neglecting the conformational flexibility that these dyes retain at typical operating temperatures. Here we present a thermally aware screening framework that combines CREST conformational sampling with CENSO ensemble refinement (r2SCAN-3c) and Boltzmann-weighted TD-DFT (CAM-B3LYP) descriptors to evaluate 150 D\u2013\u03c0\u2013A architectures built from five donors, ten \u03c0-bridges, and three acceptors. A composite Z-score ranking of five charge-transfer and photovoltaic descriptors selected the ten most promising sensitizers, which were further examined across three functionals (B3LYP, CAM-B3LYP, \u03c9B97XD), charge-transfer kinetics, and explicit anchoring onto a (TiO2)14 anatase cluster. Boltzmann-averaged and single-conformer descriptors differed most strongly for dyes in which the lowest-energy conformers had very low oscillator strengths, making the ensemble properties sensitive to higher-energy, more emissive conformers. For D4-B1-A1, for example, the difference in the idealized short-circuit photocurrent descriptor JSC\u2212max approached 100%, while the average deviation across the dataset was 18%. A similarly pronounced difference was observed for the charge-transfer rate kCT for the same sensitizer, with the trend persisting across two additional functionals. These results suggest that conformational effects can become particularly important when torsional motions involving the donor or acceptor groups substantially alter the electronic character of the D\u2013\u03c0\u2013A sensitizer. Thus, for architectures with appreciable donor\u2013bridge or bridge\u2013acceptor torsional flexibility, ensemble averaging may provide a more representative description than relying on a single low-energy conformer. Anchoring calculations further showed that dyes bearing the dicyanomethylene-rhodanine acceptor adsorb only weakly onto TiO2, despite favorable electronic descriptors. These results establish conformational averaging as a useful component of computational DSSC screening for structurally flexible sensitizers.<\/jats:p>","DOI":"10.3390\/molecules31193422","type":"journal-article","created":{"date-parts":[[2026,9,28]],"date-time":"2026-09-28T11:35:59Z","timestamp":1790595359000},"page":"3422","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Accounting for Thermal Effects in the Charge-Transfer Properties of Dipolar Organic Dyes for Dye-Sensitized Solar Cells"],"prefix":"10.3390","volume":"31","author":[{"ORCID":"https:\/\/orcid.org\/0009-0001-6386-7897","authenticated-orcid":false,"given":"Pierre C.","family":"Souza-Junior","sequence":"first","affiliation":[{"name":"Laborat\u00f3rio de Modelagem de Sistemas Complexos, Instituto de Qu\u00edmica, Universidade de Bras\u00edlia, Bras\u00edlia 70910-900, DF, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6516-0983","authenticated-orcid":false,"given":"Mateus R.","family":"Barbosa","sequence":"additional","affiliation":[{"name":"Laborat\u00f3rio de Modelagem de Sistemas Complexos, Instituto de Qu\u00edmica, Universidade de Bras\u00edlia, Bras\u00edlia 70910-900, DF, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"conceptualization","vocabulary":"credit"},{"role":"validation","vocabulary":"credit"},{"role":"writing-review-editing","vocabulary":"credit"},{"role":"visualization","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7425-3567","authenticated-orcid":false,"given":"Guilherme D. R.","family":"Matos","sequence":"additional","affiliation":[{"name":"Laborat\u00f3rio de Modelagem de Sistemas Complexos, Instituto de Qu\u00edmica, Universidade de Bras\u00edlia, Bras\u00edlia 70910-900, DF, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"conceptualization","vocabulary":"credit"},{"role":"validation","vocabulary":"credit"},{"role":"writing-review-editing","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0664-171X","authenticated-orcid":false,"given":"Fl\u00e1vio O.","family":"Sanches-Neto","sequence":"additional","affiliation":[{"name":"Instituto Federal de Educa\u00e7\u00e3o, Ci\u00eancia e Tecnologia de Goi\u00e1s, Goi\u00e2nia 72876-601, GO, Brazil"},{"name":"Grupo de Qu\u00edmica Te\u00f3rica e Estrutural de An\u00e1polis, Centro de Pesquisa e P\u00f3s-Gradua\u00e7\u00e3o, Universidade Estadual de Goi\u00e1s, An\u00e1polis 75132-400, GO, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8677-3239","authenticated-orcid":false,"given":"Jo\u00e3o B. L.","family":"Martins","sequence":"additional","affiliation":[{"name":"Laborat\u00f3rio de Qu\u00edmica Computacional, Instituto de Qu\u00edmica, Universidade de Bras\u00edlia, Bras\u00edlia 70910-900, DF, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"conceptualization","vocabulary":"credit"},{"role":"resources","vocabulary":"credit"},{"role":"writing-review-editing","vocabulary":"credit"},{"role":"funding-acquisition","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9690-6090","authenticated-orcid":false,"given":"Daniel F.","family":"Scalabrini-Machado","sequence":"additional","affiliation":[{"name":"Laborat\u00f3rio de Modelagem de Sistemas Complexos, Instituto de Qu\u00edmica, Universidade de Bras\u00edlia, Bras\u00edlia 70910-900, DF, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"conceptualization","vocabulary":"credit"},{"role":"methodology","vocabulary":"credit"},{"role":"writing-original-draft","vocabulary":"credit"},{"role":"writing-review-editing","vocabulary":"credit"},{"role":"supervision","vocabulary":"credit"}]}],"member":"1968","published-online":{"date-parts":[[2026,9,26]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Suchikova, Y., Nazarovets, S., Konuhova, M., and Popov, A.I. 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