Tuning range-separated hybrids for Y6 shows shorter range-separation parameters improve accuracy for non-fullerene acceptors, with solvatochromism partly from oscillator strength borrowing between charge-transfer and Frenkel excitons.
Yang, The original design principles of the y-series nonfullerene acceptors, from y1 to y6, ACS Nano 15, 18679–18682 (2021)
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Correcting hybrid density functionals to model Y6 and other non-fullerene acceptors
Tuning range-separated hybrids for Y6 shows shorter range-separation parameters improve accuracy for non-fullerene acceptors, with solvatochromism partly from oscillator strength borrowing between charge-transfer and Frenkel excitons.