Theoretical modeling of electrochemical proton-coupled electron transfer

RE Warburton, AV Soudackov… - Chemical …, 2022 - ACS Publications
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 …

Quantum algorithms for quantum chemistry and quantum materials science

B Bauer, S Bravyi, M Motta, GKL Chan - Chemical Reviews, 2020 - ACS Publications
As we begin to reach the limits of classical computing, quantum computing has emerged as
a technology that has captured the imagination of the scientific world. While for many years …

Proton-coupled electron transfer: Moving together and charging forward

S Hammes-Schiffer - Journal of the American Chemical Society, 2015 - ACS Publications
Proton-coupled electron transfer (PCET) is ubiquitous throughout chemistry and biology.
This Perspective discusses recent advances and current challenges in the field of PCET …

Theory of multiple proton–electron transfer reactions and its implications for electrocatalysis

MTM Koper - Chemical science, 2013 - pubs.rsc.org
This perspective article outlines a simple but general theoretical analysis for multiple proton–
electron transfer reactions, based on the microscopic theory of proton-coupled electron …

Temporal and spatial resolution of distal protein motions that activate hydrogen tunneling in soybean lipoxygenase

JPT Zaragoza, AR Offenbacher, S Hu… - Proceedings of the …, 2023 - National Acad Sciences
The enzyme soybean lipoxygenase (SLO) provides a prototype for deep tunneling
mechanisms in hydrogen transfer catalysis. This work combines room temperature X-ray …

Biochemistry and theory of proton-coupled electron transfer

A Migliore, NF Polizzi, MJ Therien… - Chemical reviews, 2014 - ACS Publications
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 …

Proton-coupled electron transfer

DR Weinberg, CJ Gagliardi, JF Hull, CF Murphy… - Chemical …, 2012 - ACS Publications
An initial review (PCET1) on proton-coupled electron transfer (PCET) by Huynh and Meyer
appeared in Chemical Reviews in 2007.(1) This is a follow-up on the original. It was …

Enantioselective photoredox catalysis enabled by proton-coupled electron transfer: development of an asymmetric aza-pinacol cyclization

LJ Rono, HG Yayla, DY Wang… - Journal of the …, 2013 - ACS Publications
The first highly enantioselective catalytic protocol for the reductive coupling of ketones and
hydrazones is reported. These reactions proceed through neutral ketyl radical intermediates …

Theory of coupled electron and proton transfer reactions

S Hammes-Schiffer, AA Stuchebrukhov - Chemical reviews, 2010 - ACS Publications
Coupled electron and proton transfer reactions play a key role in the mechanisms of
biological energy transduction. 1-3 Such reactions are also fundamental for artificial …

C H Bond Activation in Transition Metal Species from a Computational Perspective

D Balcells, E Clot, O Eisenstein - Chemical reviews, 2010 - ACS Publications
Alkanes constitute the cheapest and most abundant feedstock for organic chemicals.
However, the redistribution of CsC and CsH bonds in hydrocarbons into more sophisticated …