Computational selection of singlet fission colorants
Computational and Theoretical Chemistry（2023）
摘要
•A DFT-based high-throughput computational screening was carried out to identify stable singlet fission sensitizers.•The energetics of 7707 photostable colorants selected from the PUBCHEM database were evaluated.•655 colorants were found energetically compatible with singlet fission.•Quinones, acenes, squarates, oxindoles, and Pechmann's dyes were found successful.
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关键词
singlet fission colorants,computational selection
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