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

Author

Mena, Leandro D., Borioni, José L., Caby, Sofia, Enders, Patrick, Argüello Cordero, Miguel A., Fennel, Franziska, Francke, Robert, Lochbrunner, Stefan, and Bardagi, Javier I.

Subjects
RADICAL anions, REDUCTION potential, FORECASTING, PHOTOCATALYSTS, IRRADIATION
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. [ABSTRACT FROM AUTHOR]

Published
2023
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