{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,7]],"date-time":"2026-08-07T15:33:01Z","timestamp":1786116781829,"version":"build-2736575974"},"reference-count":76,"publisher":"American Chemical Society (ACS)","issue":"31","license":[{"start":{"date-parts":[[2026,7,27]],"date-time":"2026-07-27T00:00:00Z","timestamp":1785110400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,7,27]],"date-time":"2026-07-27T00:00:00Z","timestamp":1785110400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,7,27]],"date-time":"2026-07-27T00:00:00Z","timestamp":1785110400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/na","name":"2026 Research Fund of the University of Ulsan","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/na","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,8,6]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Achieving a balance between the radiative decay rate (kr) and the reverse intersystem-crossing (rISC) rate (krISC) persists as a fundamental hurdle in thermally activated delayed-fluorescence (TADF) emitters because the processes depend oppositely on the overlap of frontier molecular orbitals. We computationally designed and explored 30 [1,2,4]triazolo[1,5-a]pyridine (TP)-based donor\u2212\u03c0\u2013acceptor emitters divided into two molecular series, 2,6TP and 2,7TP, according to the site for substituting the donor-appended phenyl linker on the TP acceptor core. The relationships among the donor\u2013acceptor dihedral angle (\u03b8DA), singlet\u2013triplet energy gap (\u0394EST), spin\u2013orbit coupling (SOC), radiative decay rate (kr), reverse intersystem crossing rates (krISC), reorganization energy (\u03bb), and activation energy (\u0394GrISC) governing the excited-state dynamics were systematically analyzed. The ortho-substituted dimethylacridine-based emitters exhibit nearly optimal dihedral angles (\u223c77\u00b0\u201378\u00b0), resulting in low reorganization energies (\u03bb \u2248 0.22\u20130.30 eV), small \u0394EST values (\u223c0.05 eV), moderate SOC matrix elements (\u223c0.3\u20130.4 cm\u20131), enhanced kr values (&amp;gt;105 s\u20131), and krISC values exceeding 106 s\u20131, together with low activation barriers for rISC (\u0394GrISC \u2248 0.08\u20130.10 eV). The results further demonstrate that \u0394GrISC is governed strongly by \u03bb in addition to \u0394EST, indicating that minimizing \u0394EST alone is insufficient to ensure efficient TADF performance. Overall, this study offers a comprehensive design framework for developing high-performance TP-based TADF emitters for potential organic light-emitting diode applications through synergistic optimization of molecular geometry, reorganization energy, and activation energy.<\/jats:p>","DOI":"10.1021\/acs.jpca.6c03269","type":"journal-article","created":{"date-parts":[[2026,7,27]],"date-time":"2026-07-27T13:38:34Z","timestamp":1785159514000},"page":"6162-6177","source":"Crossref","is-referenced-by-count":0,"title":["Engineering Fast\nReverse Intersystem Crossing and\nRadiative Decay in [1,2,4]Triazolo[1,5-a]pyridine-Based TADF Emitters\nvia Donor Strength and Positional Control of Dihedral Angle and Reorganization\nEnergy: A Density Functional Theory Study"],"prefix":"10.1021","volume":"130","author":[{"given":"Chetan","family":"Saini","sequence":"first","affiliation":[{"name":"University of Ulsan , , ,","place":["Ulsan, South Korea, 44610"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jin Suk","family":"Chung","sequence":"additional","affiliation":[{"name":"University of Ulsan , , ,","place":["Ulsan, South Korea, 44610"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1112-7077","authenticated-orcid":true,"given":"Sung Gu","family":"Kang","sequence":"additional","affiliation":[{"name":"University of Ulsan , , ,","place":["Ulsan, South Korea, 44610"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,7,27]]},"reference":[{"issue":"4","key":"2026080608134955500_cit1","doi-asserted-by":"publisher","DOI":"10.1002\/asia.202401291","article-title":"Evolution\nof Organic Light Emitting Diode (OLED) Materials and Their Impact\non Display Technology","volume":"20","author":"Banerjee","year":"2025","journal-title":"Chem. - Asian J."},{"issue":"39","key":"2026080608134955500_cit2","doi-asserted-by":"publisher","first-page":"19909","DOI":"10.1039\/D5TC02897C","article-title":"Recent Advances\nin Highly Efficient Small-Molecule TADF Emitters\nfor Solution-Processed OLEDs","volume":"13","author":"Ren","year":"2025","journal-title":"J. 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