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Four molecules (AC\u2010TPPO\n                    <jats:sup>+<\/jats:sup>\n                    , AC\u2010TPPS\n                    <jats:sup>+<\/jats:sup>\n                    , AC\u2010TPPO[Br], and AC\u2010TPPS[Br]) are systematically investigated via density functional theory (DFT), TD\u2010DFT, and excited\u2010state dynamics. All molecules feature twisted donor\u2010acceptor conformations, enabling spatial separation of frontier molecular orbitals and a small singlet\u2013triplet energy gap (\u0394\n                    <jats:italic>E<\/jats:italic>\n                    <jats:sub>ST<\/jats:sub>\n                    ) for RISC. The bromide counterion (Br\n                    <jats:sup>\u2212<\/jats:sup>\n                    ) induces a heavy\u2010atom effect, enhancing spin\u2010orbit coupling strength and accelerating RISC rates by two orders of magnitude. Low\u2010to\u2010medium\u2010frequency vibrations further facilitate RISC by driving S\n                    <jats:sub>1<\/jats:sub>\n                    and T\n                    <jats:sub>1<\/jats:sub>\n                    potential energy surfaces to near\u2010degeneracy. The optimal AC\u2010TPPO[Br] achieves a high delayed fluorescence quantum yield (\n                    <jats:italic>\u03a6<\/jats:italic>\n                    <jats:sub>DF<\/jats:sub>\n                    \u2009=\u200974.88%) with nearly 100% room\u2010temperature TADF contribution. This work provides a synergistic design paradigm and theoretical guidance for high\u2010performance OLED emitters.\n                  <\/jats:p>","DOI":"10.1002\/jcc.70445","type":"journal-article","created":{"date-parts":[[2026,6,12]],"date-time":"2026-06-12T06:50:11Z","timestamp":1781247011000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Synergistic Heavy\u2010Atom and Vibronic\u2010Coupling Effects for High\u2010Performance Ionic\n                    <scp>TADF<\/scp>\n                    Emitters: A Theoretical Study"],"prefix":"10.1002","volume":"47","author":[{"given":"Yizi","family":"Meng","sequence":"first","affiliation":[{"name":"School of Chemical Engineering and Technology, Tianshui Normal University  Tianshui Gansu China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ziye","family":"Ning","sequence":"additional","affiliation":[{"name":"School of Chemical Engineering and Technology, Tianshui Normal University  Tianshui Gansu China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bowen","family":"Tang","sequence":"additional","affiliation":[{"name":"School of Chemical Engineering and Technology, Tianshui Normal University  Tianshui Gansu China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yanying","family":"Zhang","sequence":"additional","affiliation":[{"name":"School of Chemical Engineering and Technology, Tianshui Normal University  Tianshui Gansu China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Leilei","family":"Cui","sequence":"additional","affiliation":[{"name":"School of Chemical Engineering and Technology, Tianshui Normal University  Tianshui Gansu China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiaoning","family":"Liu","sequence":"additional","affiliation":[{"name":"School of Chemical Engineering and Technology, Tianshui Normal University  Tianshui Gansu 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