fig1

Decoding donor/acceptor hierarchy in DAD triads via fragment-centric machine learning

Figure 1. The molecular orbitals distributions of both the fragments (donor and acceptor) and the triads (DAD) under the ground states and excited states by electroluminescence of “hot-exciton” TADF materials. DAD: Donor–acceptor–donor; TADF: thermally activated delayed fluorescence; LUMO: lowest occupied molecular orbital; HOMO: highest occupied molecular orbital; hRISC: high-lying reverse intersystem crossing; IC: internal conversion.

Journal of Materials Informatics
ISSN 2770-372X (Online)
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