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Open access Sep 2026

Critical Assessment of Configurational Disorder Effects on Singlet–Triplet Gaps in a Metal–Organic Framework via QM/MM Calculations

The singlet-triplet energy gap $(\Delta E_{\mathrm{ST}})$ is a key determinant of thermally activated delayed fluorescence (TADF) in organic and hybrid materials. Using hybrid quantum mechanics/molecular mechanics (QM/MM) calculations, we critically assess how configurational disorder of nitrogen atoms in a donor-accep...

Qing-Fang Mu, Guo-Yan Ge, Ze Chang et al. · 0 citations

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