Accurate Prediction of Photoinduced Electron Transfer Timescales with Nonadiabatic Microcanonical Rate Theory.

ABSTRACT: Photoinduced electron transfer (PET) lies at the heart of energy conversion from light into chemical reactions. It governs a variety of biological processes including DNA damage and repair and biological photosynthesis. Quantifying PET rates and optimizing them is also crucial for selective photoredox catalysis. However, commonly used rate theories break down for PET operating in the strong coupling and nonequilibrium regimes, while excited-state dynamics simulations are computationally demanding and require complex analysis to extract PET times. Here, we employed surface-hopping nonadiabatic excited-state dynamics simulations and statistical rate theories to characterize ultrafast PET in a dimer of stacked adenine nucleobases. We show that the widely used classical Marcus Theory and Fermi

SUBMITTER: Szabla R 

PROVIDER: S-EPMC12927011 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature