{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,24]],"date-time":"2026-09-24T13:03:18Z","timestamp":1790254998019,"version":"4.1.0"},"reference-count":37,"publisher":"American Chemical Society (ACS)","issue":"38","license":[{"start":{"date-parts":[[2026,9,15]],"date-time":"2026-09-15T00:00:00Z","timestamp":1789430400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,9,15]],"date-time":"2026-09-15T00:00:00Z","timestamp":1789430400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,9,15]],"date-time":"2026-09-15T00:00:00Z","timestamp":1789430400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/na","name":"Key Research and Development Program of Shandong Province","doi-asserted-by":"publisher","award":["2026CXPTWZ010"],"award-info":[{"award-number":["2026CXPTWZ010"]}],"id":[{"id":"10.13039\/na","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/na","name":"Key Research and Development Program of Shandong Province","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/na","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/na","name":"Shandong Provincial Postdoctoral Innovation Program","doi-asserted-by":"publisher","award":["SDCX-ZG-202602066"],"award-info":[{"award-number":["SDCX-ZG-202602066"]}],"id":[{"id":"10.13039\/na","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,24]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Aggregation-induced emission thermally activated delayed fluorescence (AIE-TADF) materials have received widespread attention due to having both high exciton utilization efficiency and excellent solid-state luminescence performance. Nevertheless, the underlying effects of aggregate packing configurations on molecular luminescence behaviors and corresponding luminescence mechanisms remain insufficiently elucidated. In this work, the quantum mechanics\/molecular mechanics (QM\/MM) method, thermal vibration correlation function (TVCF) theory, and Marcus energy transfer model are used to theoretically investigate the luminescence properties of these two boron heterocycle-based TADF molecules (M1 and M2) in toluene, crystal, and doped film. Calculations show that both molecules have a small singlet\u2013triplet energy gap (\u0394EST) in different phase states, capable of realizing effective reverse intersystem crossing (RISC). Phase state changes can regulate orbital transition components and excited-state transition modes and effectively restrict geometric structure relaxation, thereby realizing an increase in radiative rate and a decrease in nonradiative rate. M1 has a faster RISC rate and higher luminescence efficiency in the aggregated state. In addition, stronger electronic coupling makes M1 have a higher singlet exciton energy transfer rate, while relatively balanced reorganization energy and Gibbs free energy make M2 exhibit a higher triplet exciton energy transfer rate. This study reveals the key impact of different phase state changes on the highly efficient luminescence of AIE-TADF, providing a theoretical basis for the design of OLED materials with excellent solid-state luminescence performance.<\/jats:p>","DOI":"10.1021\/acs.jpca.6c04498","type":"journal-article","created":{"date-parts":[[2026,9,15]],"date-time":"2026-09-15T19:02:07Z","timestamp":1789498927000},"page":"7663-7676","source":"Crossref","is-referenced-by-count":0,"title":["Aggregation-Induced\nTADF Mechanism of Ortho-Phenylene-Linked\nDonor\u2013Acceptor BF2 Compounds Elucidated via Multiscale\nSimulations"],"prefix":"10.1021","volume":"130","author":[{"given":"Dezheng","family":"Fang","sequence":"first","affiliation":[{"name":"Qufu Normal University , , , ,","place":["Qufu, Shandong, China, 273165"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xuyang","family":"Shang","sequence":"additional","affiliation":[{"name":"Qufu Normal University , , , ,","place":["Qufu, Shandong, China, 273165"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zan","family":"Zhang","sequence":"additional","affiliation":[{"name":"Qufu Normal University , , , ,","place":["Qufu, Shandong, China, 273165"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jianzhong","family":"Fan","sequence":"additional","affiliation":[{"name":"Shandong Normal University , , ,","place":["Jinan, China, 250014"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5453-1574","authenticated-orcid":true,"given":"Jing","family":"Li","sequence":"additional","affiliation":[{"name":"Qufu Normal University , , , ,","place":["Qufu, Shandong, China, 273165"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9629-5995","authenticated-orcid":true,"given":"Kai","family":"Zhang","sequence":"additional","affiliation":[{"name":"Qufu Normal University , , , ,","place":["Qufu, Shandong, China, 273165"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,15]]},"reference":[{"key":"2026092408081118100_cit1","doi-asserted-by":"publisher","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. 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