From Data to Dimers: Engineering Acene Derivatives for Photovoltaic Singlet Fission
Excited‐state energies of acene derivatives are predicted using a ChemBERTa‐based regression model and subsequently used to screen candidates for photovoltaic singlet fission using dimer–monomer benchmarked energetic criteria. Promising candidates are predominantly 5‐ and 6‐fused heteroacenes, which offer enhanced stability and higher triplet energies ...
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Grove JM, Pickett STA.
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