Five-state HEOM simulation of Y6 dimers identifies an aggregation-enabled intermolecular charge-transfer route to triplets that is absent in the monomer and shows Marcus theory fails on long-time yields.
The Original Design Principles of the Y-Series Nonfullerene Acceptors, from Y1 to Y6 , volume =
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Quantum dynamic simulation of triplet formation in an effective model of Y6 (BTP-4F)
Five-state HEOM simulation of Y6 dimers identifies an aggregation-enabled intermolecular charge-transfer route to triplets that is absent in the monomer and shows Marcus theory fails on long-time yields.