{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T13:08:43Z","timestamp":1788872923848,"version":"build-2803163510"},"reference-count":48,"publisher":"American Chemical Society (ACS)","issue":"17","license":[{"start":{"date-parts":[[2027,8,19]],"date-time":"2027-08-19T00:00:00Z","timestamp":1818633600000},"content-version":"vor","delay-in-days":365,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"},{"start":{"date-parts":[[2026,8,19]],"date-time":"2026-08-19T00:00:00Z","timestamp":1787097600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,8,19]],"date-time":"2026-08-19T00:00:00Z","timestamp":1787097600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,8,19]],"date-time":"2026-08-19T00:00:00Z","timestamp":1787097600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100001459","name":"Ministry of Education - Singapore","doi-asserted-by":"publisher","award":["A-8004827-00-00"],"award-info":[{"award-number":["A-8004827-00-00"]}],"id":[{"id":"10.13039\/501100001459","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001352","name":"National University of Singapore","doi-asserted-by":"publisher","award":["A-8000709-01-00"],"award-info":[{"award-number":["A-8000709-01-00"]}],"id":[{"id":"10.13039\/501100001352","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001352","name":"National University of Singapore","doi-asserted-by":"publisher","award":["A-8001894-00-00"],"award-info":[{"award-number":["A-8001894-00-00"]}],"id":[{"id":"10.13039\/501100001352","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001459","name":"Ministry of Education - Singapore","doi-asserted-by":"crossref","award":["MOE-T2EP10123-0006"],"award-info":[{"award-number":["MOE-T2EP10123-0006"]}],"id":[{"id":"10.13039\/501100001459","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,8]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Multi-Resonance Thermally Activated Delayed Fluorescence (MR-TADF) materials are leading candidates for high-efficiency narrowband Organic Light-Emitting Diodes (OLEDs), yet the electronic factors governing their reverse Intersystem Crossing (rISC) rates remain a subject of debate. In this work, we established a computational framework to investigate the factors governing the S1\u2013T1 crossing in donor-modified MR-TADF emitters. By employing Orbital-Optimized DFT (OO\u2013DFT), we achieved accurate predictions of the singlet\u2013triplet gap (\u0394EST) in close agreement with experimental data (RMSE = 0.079 eV). Using a specialized Charge Transfer descriptor CTS1T1, we screened 8 candidates exhibiting Long-Range Charge Transfer (LRCT) character during the S1\u2013T1 transition out of a 20-molecule database. All selected candidates show enhanced SOC upon donor modification, with Spin\u2013Orbit Coupling Matrix Element (SOCME) values of up to 1.1 cm\u20131. Marcus theory was applied to estimate qualitative spin-conversion trends and identify candidates with favorable crossing regimes. MECP analysis of the selected candidates shows how reorganization energy, seam accessibility, and energy-gap matching affect the S1\u2013T1 crossing. ORCA ESD calculations of the elementary radiative rate kr, ISC rate kISC, and Franck\u2013Condon contribution kISCFC were used to assess vibronic participation in the S1\u2013T1 spin-flip process. These findings provide a theoretical perspective on the S1\u2013T1 spin-flip mechanism and offer practical design insights for developing high-efficiency MR-TADF materials with intrinsically fast spin conversion.<\/jats:p>","DOI":"10.1021\/acs.jctc.5c01905","type":"journal-article","created":{"date-parts":[[2026,8,20]],"date-time":"2026-08-20T01:01:33Z","timestamp":1787187693000},"page":"8990-8999","source":"Crossref","is-referenced-by-count":0,"title":["Long-Range Charge\nTransfer (LRCT)-Driven Enhancement\nof SOC and rISC in Donor-Modified MR-TADF Emitters"],"prefix":"10.1021","volume":"22","author":[{"given":"Hanqi","family":"Wen","sequence":"first","affiliation":[{"name":"National University of Singapore , , Block S8 Level 3, 3 Science Drive 3 , ,","place":["Singapore, Singapore, 117543"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5015-4225","authenticated-orcid":true,"given":"Liviu","family":"Ungur","sequence":"additional","affiliation":[{"name":"National University of Singapore , , Block S8 Level 3, 3 Science Drive 3 , ,","place":["Singapore, Singapore, 117543"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,19]]},"reference":[{"key":"2026090808094507800_cit1","doi-asserted-by":"publisher","first-page":"100914","DOI":"10.1016\/j.pmatsci.2021.100914","article-title":"Light emission of organic luminogens:\nGeneration, mechanism and application","volume":"125","author":"Fang","year":"2022","journal-title":"Prog.\nMater. Sci."},{"issue":"4","key":"2026090808094507800_cit2","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. \u2013 Asian\nJ."},{"key":"2026090808094507800_cit3","doi-asserted-by":"publisher","first-page":"14422","DOI":"10.1103\/PhysRevB.60.14422","article-title":"Excitonic singlet-triplet\nratio in a semiconducting organic thin film","volume":"60","author":"Baldo","year":"1999","journal-title":"Phys. Rev. B"},{"key":"2026090808094507800_cit4","doi-asserted-by":"publisher","first-page":"12362","DOI":"10.3390\/ijms241512362","article-title":"Overcoming the Limitation of Spin Statistics in Organic\nLight Emitting Diodes (OLEDs): Hot Exciton Mechanism and Its Characterization","volume":"24","author":"Park","year":"2023","journal-title":"Int. J. Mol. Sci."},{"key":"2026090808094507800_cit5","doi-asserted-by":"publisher","first-page":"2201714","DOI":"10.1002\/adom.202201714","article-title":"Narrowband\nEmissive Thermally Activated Delayed Fluorescence\nMaterials","volume":"10","author":"Kim","year":"2022","journal-title":"Adv. Opt. Mater."},{"key":"2026090808094507800_cit6","doi-asserted-by":"publisher","first-page":"1624","DOI":"10.1039\/D3CS00837A","article-title":"Organoboron-based\nmultiple-resonance emitters: synthesis, structure\u2013property\ncorrelations, and prospects","volume":"53","author":"Mamada","year":"2024","journal-title":"Chem. Soc. Rev."},{"key":"2026090808094507800_cit7","doi-asserted-by":"publisher","first-page":"915","DOI":"10.1039\/C6CS00368K","article-title":"Recent advances in organic thermally\nactivated delayed fluorescence materials","volume":"46","author":"Yang","year":"2017","journal-title":"Chem.\nSoc. Rev."},{"key":"2026090808094507800_cit8","doi-asserted-by":"publisher","first-page":"234","DOI":"10.1038\/nature11687","article-title":"Highly efficient\norganic light-emitting diodes from delayed fluorescence","volume":"492","author":"Uoyama","year":"2012","journal-title":"Nature"},{"key":"2026090808094507800_cit9","doi-asserted-by":"publisher","first-page":"5434","DOI":"10.1039\/D4SC00033A","article-title":"Shedding light on thermally-activated\ndelayed fluorescence","volume":"15","author":"Di Maiolo","year":"2024","journal-title":"Chem. Sci."},{"key":"2026090808094507800_cit10","doi-asserted-by":"publisher","first-page":"2777","DOI":"10.1002\/adma.201505491","article-title":"Ultrapure\nBlue Thermally Activated Delayed Fluorescence Molecules: Efficient\nHOMO\u2013LUMO Separation by the Multiple Resonance Effect","volume":"28","author":"Hatakeyama","year":"2016","journal-title":"Adv. Mater."},{"key":"2026090808094507800_cit11","doi-asserted-by":"publisher","first-page":"199","DOI":"10.1021\/cr60240a004","article-title":"The Triplet State and Molecular Electronic Processes\nin Organic Molecules","volume":"66","author":"Lower","year":"1966","journal-title":"Chem. Rev."},{"key":"2026090808094507800_cit12","doi-asserted-by":"publisher","first-page":"12550","DOI":"10.1021\/jacs.3c01267","article-title":"Charge Transfer\nExcited State Promoted Multiple Resonance\nDelayed Fluorescence Emitter for High-Performance Narrowband Electroluminescence","volume":"145","author":"Huang","year":"2023","journal-title":"J. Am. Chem. 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J."},{"key":"2026090808094507800_cit15","doi-asserted-by":"publisher","first-page":"8470","DOI":"10.1021\/acs.jpclett.1c02299","article-title":"PCM-ROKS for the\nDescription of Charge-Transfer States in Solution: Singlet\u2013Triplet\nGaps with Chemical Accuracy from Open-Shell Kohn\u2013Sham Reaction-Field\nCalculations","volume":"12","author":"Kunze","year":"2021","journal-title":"J. Phys. Chem. Lett."},{"key":"2026090808094507800_cit16","doi-asserted-by":"publisher","first-page":"4517","DOI":"10.1021\/acs.jpclett.1c00744","article-title":"Orbital Optimized\nDensity Functional Theory for Electronic\nExcited States","volume":"12","author":"Hait","year":"2021","journal-title":"J. Phys. Chem. 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Chem. Phys."},{"key":"2026090808094507800_cit26","doi-asserted-by":"publisher","first-page":"1372","DOI":"10.1016\/j.cclet.2020.10.022","article-title":"Solution-processed\nmulti-resonance organic light-emitting diodes with high efficiency\nand narrowband emission","volume":"32","author":"Xu","year":"2021","journal-title":"Chin. Chem. Lett."},{"key":"2026090808094507800_cit27","doi-asserted-by":"publisher","first-page":"2001090","DOI":"10.1002\/aelm.202001090","article-title":"Investigating HOMO Energy Levels\nof Terminal Emitters\nfor Realizing High-Brightness and Stable TADF-Assisted Fluorescence\nOrganic Light-Emitting Diodes","volume":"7","author":"Lee","year":"2021","journal-title":"Adv. Electron.\nMater."},{"key":"2026090808094507800_cit28","doi-asserted-by":"publisher","first-page":"106275","DOI":"10.1016\/j.orgel.2021.106275","article-title":"A periphery\ncladding\nstrategy to improve the performance of narrowband emitters, achieving\ndeep-blue OLEDs with CIEy &lt; 0.08 and external quantum efficiency\napproaching 20%","volume":"97","author":"Wang","year":"2021","journal-title":"Org. Electron."},{"key":"2026090808094507800_cit29","doi-asserted-by":"publisher","first-page":"13581","DOI":"10.1002\/anie.201506335","article-title":"One-Step Borylation\nof 1,3-Diaryloxybenzenes Towards Efficient Materials for Organic Light-Emitting\nDiodes","volume":"54","author":"Hirai","year":"2015","journal-title":"Angew. Chem., Int. Ed."},{"key":"2026090808094507800_cit30","doi-asserted-by":"publisher","first-page":"6481","DOI":"10.1038\/s41467-023-42019-6","article-title":"Enhancing operational stability of\nOLEDs based on subatomic\nmodified thermally activated delayed fluorescence compounds","volume":"14","author":"Jung","year":"2023","journal-title":"Nat. Commun."},{"key":"2026090808094507800_cit31","doi-asserted-by":"publisher","first-page":"111902","DOI":"10.1016\/j.dyepig.2023.111902","article-title":"Tunable multimode\nemission induced by charge transfer and multiple resonance effect","volume":"222","author":"Zhang","year":"2024","journal-title":"Dyes Pigm."},{"key":"2026090808094507800_cit32","doi-asserted-by":"publisher","first-page":"19498","DOI":"10.1039\/D4TC03503H","article-title":"Narrow emission\nband ultraviolet\/deep-blue thermally activated delayed fluorescence\nemitters modified with carbazole\/carboline as a donor","volume":"12","author":"Jin","year":"2024","journal-title":"J. Mater. Chem. 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Sci."},{"key":"2026090808094507800_cit35","doi-asserted-by":"publisher","first-page":"145","DOI":"10.1039\/C5MH00258C","article-title":"Sterically shielded\nblue thermally activated delayed fluorescence emitters with improved\nefficiency and stability","volume":"3","author":"Zhang","year":"2016","journal-title":"Mater. Horiz."},{"key":"2026090808094507800_cit36","doi-asserted-by":"publisher","first-page":"224108","DOI":"10.1063\/5.0004608","article-title":"The ORCA quantum\nchemistry program package","volume":"152","author":"Neese","year":"2020","journal-title":"J. Chem. Phys."},{"issue":"2","key":"2026090808094507800_cit37","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.70019","article-title":"Software Update:\nThe ORCA Program System\u2500Version 6.0","volume":"15","author":"Neese","year":"2025","journal-title":"WIREs Comput. Mol. 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Theory Comput."},{"key":"2026090808094507800_cit46","doi-asserted-by":"publisher","first-page":"18070","DOI":"10.1021\/ja510144h","article-title":"Anthraquinone-Based Intramolecular\nCharge-Transfer Compounds: Computational Molecular Design, Thermally\nActivated Delayed Fluorescence, and Highly Efficient Red Electroluminescence","volume":"136","author":"Zhang","year":"2014","journal-title":"J. Am. Chem. Soc."},{"key":"2026090808094507800_cit47","doi-asserted-by":"publisher","first-page":"8476","DOI":"10.1038\/ncomms9476","article-title":"Purely organic electroluminescent\nmaterial realizing 100% conversion from electricity to light","volume":"6","author":"Kaji","year":"2015","journal-title":"Nat. Commun."},{"key":"2026090808094507800_cit48","doi-asserted-by":"publisher","first-page":"253","DOI":"10.1038\/nphoton.2012.31","article-title":"Organic light-emitting\ndiodes employing efficient reverse intersystem crossing for triplet-to-singlet\nstate conversion","volume":"6","author":"Goushi","year":"2012","journal-title":"Nat. Photonics"}],"container-title":["Journal of Chemical Theory\nand Computation"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jctc.5c01905","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jctcce\/article-pdf\/22\/17\/8990\/66887000\/acs.jctc.5c01905.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jctcce\/article-pdf\/22\/17\/8990\/66887000\/acs.jctc.5c01905.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T12:31:25Z","timestamp":1788870685000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jctcce\/article\/22\/17\/8990\/5277224\/Long-Range-Charge-Transfer-LRCT-Driven-Enhancement"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8,19]]},"references-count":48,"journal-issue":{"issue":"17","published-online":{"date-parts":[[2026,8,19]]},"published-print":{"date-parts":[[2026,9,8]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jctc.5c01905","relation":{},"ISSN":["1549-9618","1549-9626"],"issn-type":[{"value":"1549-9618","type":"print"},{"value":"1549-9626","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,8,19]]}}}