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Here, we investigate 12 BO-acceptor MR-TADF emitters using quantum-chemical calculations and the thermal vibration correlation function formalism. Our results reveal distinct origins of color purity and reverse intersystem crossing (RISC) kinetics. High color purity is governed by the collective structural\u2013vibronic response rather than charge-transfer character alone, with para-linkage favoring narrow emission through reduced overall vibronic reorganization. The equilibrium-limit effective RISC descriptor reflects channel-specific rates and higher-triplet thermal accessibility. For emitters with complete channel-resolved data, the fastest intrinsic RISC pathway consistently lies within the higher-triplet T2\/T3 manifold, while Herzberg\u2013Teller (HT) coupling selectively enhances specific higher-triplet channels relative to Franck\u2013Condon values.<\/jats:p>","DOI":"10.1021\/acs.jpclett.6c02618","type":"journal-article","created":{"date-parts":[[2026,9,23]],"date-time":"2026-09-23T13:01:43Z","timestamp":1790168503000},"page":"11381-11390","source":"Crossref","is-referenced-by-count":0,"title":["Theoretical\nInsight into Herzberg\u2013Teller Spin\u2013Vibronic\nCoupling Enhanced Reverse Intersystem Crossing in Hybrid MR-TADF Emitters"],"prefix":"10.1021","volume":"17","author":[{"given":"Yaxin","family":"Wang","sequence":"first","affiliation":[{"name":"The Chinese University of Hong Kong , , , ,","place":["Shenzhen, Guangdong, People\u2019s Republic of China, 518172"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0004-4824-5928","authenticated-orcid":true,"given":"Xiao","family":"Chen","sequence":"additional","affiliation":[{"name":"Tsinghua University , , ,","place":["Beijing, People\u2019s Republic of China, 100084"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shanhao","family":"Deng","sequence":"additional","affiliation":[{"name":"Tsinghua University , , ,","place":["Beijing, People\u2019s Republic of China, 100084"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3867-2331","authenticated-orcid":true,"given":"Zhigang","family":"Shuai","sequence":"additional","affiliation":[{"name":"The Chinese University of Hong Kong , , , ,","place":["Shenzhen, Guangdong, People\u2019s Republic of China, 518172"]},{"name":"Tsinghua University , , ,","place":["Beijing, People\u2019s Republic of China, 100084"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,23]]},"reference":[{"key":"2026100811170763500_cit1","doi-asserted-by":"publisher","first-page":"913","DOI":"10.1063\/1.98799","article-title":"Organic Electroluminescent Diodes","volume":"51","author":"Tang","year":"1987","journal-title":"Appl. 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