Theoretical modeling of electrochemical proton-coupled electron transfer
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 …
electrocatalytic processes. A vast array of theoretical and computational methods have been …
Quantum algorithms for quantum chemistry and quantum materials science
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 …
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 …
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 …
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
The enzyme soybean lipoxygenase (SLO) provides a prototype for deep tunneling
mechanisms in hydrogen transfer catalysis. This work combines room temperature X-ray …
mechanisms in hydrogen transfer catalysis. This work combines room temperature X-ray …
Biochemistry and theory of proton-coupled electron transfer
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 …
this way, proteins that photochemically repair DNA by moving protons and electrons have a …
Proton-coupled electron transfer
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 …
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 …
hydrazones is reported. These reactions proceed through neutral ketyl radical intermediates …
Theory of coupled electron and proton transfer reactions
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 …
biological energy transduction. 1-3 Such reactions are also fundamental for artificial …
C H Bond Activation in Transition Metal Species from a Computational Perspective
Alkanes constitute the cheapest and most abundant feedstock for organic chemicals.
However, the redistribution of CsC and CsH bonds in hydrocarbons into more sophisticated …
However, the redistribution of CsC and CsH bonds in hydrocarbons into more sophisticated …