ArticleChemical science2025
Bayesian molecular optimization for accelerating reverse intersystem crossing.
Article in Chemical science, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- Computation of Nonradiative Rates for High-Throughput Virtual Screening: Application to the Discovery of Potential TADF Molecules.Journal of chemical theory and computation · 2026Article
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8 authors.
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Abstract
Spin conversion in molecular excited states is crucial for the development of next-generation optoelectronic devices. However, optimizing molecular structures for rapid spin conversion has relied on time-consuming experimental trial-and-error, which limits the elucidation of the structure-property relationships. Here, we report a Bayesian molecular optimization approach that accelerates virtual screening for rapid triplet-to-singlet reverse intersystem crossing (RISC). One of the molecules identified through this virtual screening exhibits a fast RISC rate constant of 1.3 × 10
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Registered trials
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