High-throughput xTB screening of 747 experimental TADF molecules identifies D-A-D architectures and 50-90° torsional angles as favorable for small ΔE_ST, plus 127 candidates meeting ΔE_ST < 0.1 eV and f > 0.1.
Isomer engineering of universal electron transport materials for suppressed exciton quenching in organic light-emitting diodes.Dyes and Pigments, 203:110319, July 2022
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Data-Driven Design Rules for TADF Emitters from a High-Throughput Screening of 747 Molecules
High-throughput xTB screening of 747 experimental TADF molecules identifies D-A-D architectures and 50-90° torsional angles as favorable for small ΔE_ST, plus 127 candidates meeting ΔE_ST < 0.1 eV and f > 0.1.