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 …

Oxidative stress (OS) represents a threat to the chemical integrity of biomolecules including
lipids, proteins, and DNA. The associated molecular damage frequently results in serious …

Discoveries in quantum materials, which are characterized by the strongly quantum-
mechanical nature of electrons and atoms, have revealed exotic properties that arise from …

Conspectus Proton-coupled electron transfer (PCET) covers a wide range of reactions
involving the transfer (s) of electrons and protons. The best-known PCET reaction, hydrogen …

Proton-coupled electron transfer (PCET) is ubiquitous throughout chemistry and biology.
This Perspective discusses recent advances and current challenges in the field of PCET …

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 …

In this review, we briefly summarize the reliability of the density functional theory (DFT)-
based methods to accurately predict the main antioxidant properties and the reaction …

Through incremental change, Nature reworks and repurposes its functional machinery. In
this way, proteins that photochemically repair DNA by moving protons and electrons have a …

Oxidative stress, which is frequently induced by an overproduction of free radicals (FR),
poses a high risk to human health. Thus, finding efficient strategies for scavenging FR is a …

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