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 …
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 …
Current status of transition-state theory
DG Truhlar, BC Garrett… - The Journal of physical …, 1996 - ACS Publications
We present an overview of the current status of transition-state theory and its
generalizations. We emphasize (i) recent improvements in available methodology for …
generalizations. We emphasize (i) recent improvements in available methodology for …
Aqueous basic solutions: hydroxide solvation, structural diffusion, and comparison to the hydrated proton
Many hydrogen-bonded liquids, molecular solids, and lowdimensional systems support
anomalous diffusion mechanisms of topological charge defects created by the addition or …
anomalous diffusion mechanisms of topological charge defects created by the addition or …
The computer simulation of proton transport in water
The dynamics and energetics of an excess proton in bulk phase water are examined
computationally with a special emphasis on a quantum-dynamical treatment of the nuclear …
computationally with a special emphasis on a quantum-dynamical treatment of the nuclear …
[BOOK][B] Isotope effects in chemistry and biology
A Kohen, HH Limbach - 2005 - taylorfrancis.com
The field of isotope effects has expanded exponentially in the last decade, and researchers
are finding isotopes increasingly useful in their studies. Bringing literature on the subject up …
are finding isotopes increasingly useful in their studies. Bringing literature on the subject up …
Network of coupled promoting motions in enzyme catalysis
PK Agarwal, SR Billeter… - Proceedings of the …, 2002 - National Acad Sciences
A network of coupled promoting motions in the enzyme dihydrofolate reductase is identified
and characterized. The present identification is based on genomic analysis for sequence …
and characterized. The present identification is based on genomic analysis for sequence …
Mixed quantum-classical equilibrium
PV Parandekar, JC Tully - The Journal of chemical physics, 2005 - pubs.aip.org
We present an analysis of the equilibrium limits of the two most widely used approaches for
simulating the dynamics of molecular systems that combine both quantum and classical …
simulating the dynamics of molecular systems that combine both quantum and classical …
Quantum decoherence and the isotope effect in condensed phase nonadiabatic molecular dynamics simulations
In this paper, we explore in detail the way in which quantum decoherence is treated in
different mixed quantum‐classical molecular dynamics algorithms. The quantum …
different mixed quantum‐classical molecular dynamics algorithms. The quantum …
[BOOK][B] Classical and quantum dynamics in condensed phase simulations: Proceedings of the International School of Physics
The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational
experiment aimed not just at teaching a new generation of students the latest developments …
experiment aimed not just at teaching a new generation of students the latest developments …