Quantitative prediction of excited-state decay rates for radical anion photocatalysts

25 May 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

We present a computational approach for predicting key properties of organic radical anions, including excited-state lifetimes and redox potentials. The approach shows good agreement with experimental data and has potential for in silico screening to facilitate the rational design of photocatalysts.

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