Proton-coupled electron transfer (PCET) plays an essential role in a wide range of
electrocatalytic processes. A vast array of theoretical and computational methods have been …

Charge and proton transfer reactions in the excited states of organic dyes can be coupled in
many different ways. Despite the complementarity of charges, they can occur on different …

Quantitative simulations of electronically nonadiabatic molecular processes require both
accurate dynamics algorithms and accurate electronic structure information. Direct …

Proton‐coupled electron transfer (PCET) events play a key role in countless chemical
transformations, but they come in many physical variants which are hard to distinguish …

This review focuses on a recent class of path-integral-based methods for the simulation of
nonadiabatic dynamics in the condensed phase using only classical molecular dynamics …

We characterize the structural and electronic changes during the photoinduced enol–keto
tautomerization of 2-(2′-hydroxyphenyl)-benzothiazole (HBT) in a nonpolar solvent …

This work considers how the properties of hydrogen bonded complexes, X–H⋯ Y, are
modified by the quantum motion of the shared proton. Using a simple two-diabatic state …

Conspectus Electronically photoexcited dynamics are complicated because there are so
many different relaxation pathways: fluorescence, phosphorescence, radiationless decay …

The cytochrome bc 1 complex is a transmembrane enzymatic protein complex that plays a
central role in cellular energy production and is present in both photosynthetic and …

We develop a nonadiabatic dynamics propagation scheme that allows interfacing diabatic
quantum dynamics methods with commonly used adiabatic electronic structure calculations …