Proton-Coupled Electron Transfer
|
journal
|
October 1998 |
Theoretical Perspectives on Proton-Coupled Electron Transfer Reactions
|
journal
|
April 2001 |
Radical Initiation in the Class I Ribonucleotide Reductase: Long-Range Proton-Coupled Electron Transfer?
|
journal
|
June 2003 |
Tuning proton coupled electron transfer from tyrosine: A competition between concerted and step-wise mechanisms
|
journal
|
January 2004 |
Proton-Coupled Electron Transfer
|
journal
|
November 2007 |
Proton-Coupled Electron Transfer in Solution, Proteins, and Electrochemistry †
|
journal
|
November 2008 |
Probing concerted proton-electron transfer in phenol-imidazoles
|
journal
|
January 2008 |
Theory of Coupled Electron and Proton Transfer Reactions
|
journal
|
December 2010 |
Thermochemistry of Proton-Coupled Electron Transfer Reagents and its Implications
|
journal
|
December 2010 |
Update 1 of: Electrochemical Approach to the Mechanistic Study of Proton-Coupled Electron Transfer
|
journal
|
December 2010 |
Proton-Coupled Electron Flow in Protein Redox Machines
|
journal
|
December 2010 |
Proton-Coupled Electron Transfer versus Hydrogen Atom Transfer in Benzyl/Toluene, Methoxyl/Methanol, and Phenoxyl/Phenol Self-Exchange Reactions
|
journal
|
September 2002 |
Calculation of Vibronic Couplings for Phenoxyl/Phenol and Benzyl/Toluene Self-Exchange Reactions: Implications for Proton-Coupled Electron Transfer Mechanisms
|
journal
|
December 2006 |
Proton-Coupled Electron Transfer versus Hydrogen Atom Transfer: Generation of Charge-Localized Diabatic States
|
journal
|
March 2011 |
Multistate continuum theory for multiple charge transfer reactions in solution
|
journal
|
September 1999 |
Chemical and Electrochemical Electron-Transfer Theory
|
journal
|
October 1964 |
Dynamical theory of proton tunneling transfer rates in solution: general formulation
|
journal
|
March 1993 |
Thermal electron transfer reactions in polar solvents
|
journal
|
October 1974 |
Derivation of rate expressions for nonadiabatic proton-coupled electron transfer reactions in solution
|
journal
|
August 2000 |
Proton-coupled electron transfer: classification scheme and guide to theoretical methods
|
journal
|
January 2012 |
Hydrogen Tunneling in Enzymes and Biomimetic Models
|
journal
|
December 2013 |
Advances in Chemical Physics
|
book
|
July 2002 |
Concerted electron and proton transfer: Transition from nonadiabatic to adiabatic proton tunneling
|
journal
|
December 2000 |
Lone Pair−π and π−π Interactions Play an Important Role in Proton-Coupled Electron Transfer Reactions
|
journal
|
May 2007 |
Kinetic Effects of Increased Proton Transfer Distance on Proton-Coupled Oxidations of Phenol-Amines
|
journal
|
November 2011 |
Proton-Coupled Electron Transfer from Tyrosine: A Strong Rate Dependence on Intramolecular Proton Transfer Distance
|
journal
|
August 2011 |
Quantum and dynamical effects of proton donor-acceptor vibrational motion in nonadiabatic proton-coupled electron transfer reactions
|
journal
|
January 2005 |
Theoretical studies of proton-coupled electron transfer: Models and concepts relevant to bioenergetics
|
journal
|
February 2008 |
Proton-Coupled Electron Transfer in Soybean Lipoxygenase: Dynamical Behavior and Temperature Dependence of Kinetic Isotope Effects
|
journal
|
January 2007 |
Enzyme Catalysis: Beyond Classical Paradigms †
|
journal
|
July 1998 |
The Kinetic Effect of Internal Hydrogen Bonds on Proton-Coupled Electron Transfer from Phenols: A Theoretical Analysis with Modeling of Experimental Data
|
journal
|
December 2009 |
Temperature-Dependent Isotope Effects in Soybean Lipoxygenase-1: Correlating Hydrogen Tunneling with Protein Dynamics
|
journal
|
April 2002 |
Theoretical Investigation of Large Kinetic Isotope Effects for Proton-Coupled Electron Transfer in Ruthenium Polypyridyl Complexes
|
journal
|
May 2002 |
Hydrogen-atom transfer between metal complex ions in solution
|
journal
|
May 1987 |
Proton-Coupled Electron Transfer in Soybean Lipoxygenase
|
journal
|
May 2004 |
Density-functional investigation on the mechanism of H-atom abstraction by lipoxygenase
|
journal
|
February 2003 |
Proton and hydrogen atom tunnelling in hydrolytic and redox enzyme catalysis
|
journal
|
January 1999 |
Hydrogen Abstraction by Soybean Lipoxygenase-1. Density Functional Theory Study on Active Site Models in Terms of Gibbs Free Energies
|
journal
|
September 2004 |
Simulations of the Large Kinetic Isotope Effect and the Temperature Dependence of the Hydrogen Atom Transfer in Lipoxygenase
|
journal
|
March 2004 |
Probing Nonadiabaticity in the Proton-Coupled Electron Transfer Reaction Catalyzed by Soybean Lipoxygenase
|
journal
|
September 2014 |
Enzyme structure and dynamics affect hydrogen tunneling: The impact of a remote side chain (I553) in soybean lipoxygenase-1
|
journal
|
January 2008 |
Impact of Distal Mutation on Hydrogen Transfer Interface and Substrate Conformation in Soybean Lipoxygenase
|
journal
|
May 2010 |
Extremely Elevated Room-Temperature Kinetic Isotope Effects Quantify the Critical Role of Barrier Width in Enzymatic C–H Activation
|
journal
|
May 2014 |
Direct simulation of proton-coupled electron transfer across multiple regimes
|
journal
|
April 2013 |
Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods
|
journal
|
August 2011 |
Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions
|
journal
|
February 2014 |
Theoretical formulation for electron transfer coupled to multiple protons: Application to amidinium–carboxylate interfaces
|
journal
|
July 2001 |
Computing Redox Potentials in Solution: Density Functional Theory as A Tool for Rational Design of Redox Agents
|
journal
|
August 2002 |
Characterization of Redox States of Ru(OH 2 )(Q)(tpy) 2+ (Q = 3,5-di- tert -butyl-1,2-benzoquinone, tpy = 2,2′:6′,2″-terpyridine) and Related Species through Experimental and Theoretical Studies
|
journal
|
May 2009 |
Study of Proton Coupled Electron Transfer in a Biomimetic Dimanganese Water Oxidation Catalyst with Terminal Water Ligands
|
journal
|
July 2010 |
Comprehensive Thermodynamics of Nickel Hydride Bis(Diphosphine) Complexes: A Predictive Model through Computations
|
journal
|
November 2011 |
Theoretical Analysis of Mechanistic Pathways for Hydrogen Evolution Catalyzed by Cobaloximes
|
journal
|
November 2011 |
Computational and Experimental Study of the Mechanism of Hydrogen Generation from Water by a Molecular Molybdenum-Oxo Electrocatalyst
|
journal
|
March 2012 |
Theoretical Analysis of the Sequential Proton-Coupled Electron Transfer Mechanisms for H 2 Oxidation and Production Pathways Catalyzed by Nickel Molecular Electrocatalysts
|
journal
|
January 2012 |
Elucidation of the Selectivity of Proton-Dependent Electrocatalytic CO 2 Reduction by fac -Re(bpy)(CO) 3 Cl
|
journal
|
October 2013 |
Proton-Coupled Electron Transfer in Molecular Electrocatalysis: Theoretical Methods and Design Principles
|
journal
|
April 2014 |
Ab Initio Calculations of Thermodynamic Hydricities of Transition-Metal Hydrides in Acetonitrile
|
journal
|
August 2007 |
Reorganization Energy for Electron Transfer at Film-Modified Electrode Surfaces: A Dielectric Continuum Model
|
journal
|
July 1994 |
Electrochemical Solvent Reorganization Energies in the Framework of the Polarizable Continuum Model
|
journal
|
April 2014 |
Theoretical Formulation of Nonadiabatic Electrochemical Proton-Coupled Electron Transfer at Metal−Solution Interfaces
|
journal
|
July 2008 |
Insights into proton-coupled electron transfer mechanisms of electrocatalytic H2 oxidation and production
|
journal
|
April 2012 |
Electrochemical Approach to Concerted Proton and Electron Transfers. Reduction of the Water−Superoxide Ion Complex
|
journal
|
September 2005 |
Electrochemical concerted proton and electron transfers. Potential-dependent rate constant, reorganization factors, proton tunneling and isotope effects
|
journal
|
March 2006 |
Electrocatalytic hydrogen evolution by cobalt difluoroboryl-diglyoximate complexes
|
journal
|
January 2005 |
Electrocatalytic Hydrogen Evolution at Low Overpotentials by Cobalt Macrocyclic Glyoxime and Tetraimine Complexes
|
journal
|
July 2007 |
Hydrogen Evolution Catalyzed by Cobaloximes
|
journal
|
December 2009 |
Theoretical studies of the mechanism of catalytic hydrogen production by a cobaloxime
|
journal
|
January 2011 |
A Computational Study of the Mechanism of Hydrogen Evolution by Cobalt(Diimine-Dioxime) Catalysts
|
journal
|
September 2013 |
Substituent Effects on Cobalt Diglyoxime Catalysts for Hydrogen Evolution
|
journal
|
November 2011 |
Cobalt-Bisglyoximato Diphenyl Complex as a Precatalyst for Electrocatalytic H 2 Evolution
|
journal
|
June 2014 |
Cobalt and nickel diimine-dioxime complexes as molecular electrocatalysts for hydrogen evolution with low overvoltages
|
journal
|
November 2009 |
Electrocatalytic Hydrogen Evolution in Acidic Water with Molecular Cobalt Tetraazamacrocycles
|
journal
|
February 2012 |
Effects of Ligand Modification and Protonation on Metal Oxime Hydrogen Evolution Electrocatalysts
|
journal
|
May 2013 |
Cobalt-dithiolene complexes for the photocatalytic and electrocatalytic reduction of protons in aqueous solutions
|
journal
|
June 2012 |
Computational Study of Anomalous Reduction Potentials for Hydrogen Evolution Catalyzed by Cobalt Dithiolene Complexes
|
journal
|
September 2012 |
Correlation between computed gas-phase and experimentally determined solution-phase infrared spectra: Models of the iron–iron hydrogenase enzyme active site
|
journal
|
January 2006 |
Computational definition of a mixed valent Fe(II)Fe(I) model of the [FeFe]hydrogenase active site resting state
|
journal
|
November 2007 |
pH-Dependent Reduction Potentials and Proton-Coupled Electron Transfer Mechanisms in Hydrogen-Producing Nickel Molecular Electrocatalysts
|
journal
|
June 2012 |
Computing Free Energy Landscapes: Application to Ni-based Electrocatalysts with Pendant Amines for H 2 Production and Oxidation
|
journal
|
December 2013 |
Protonation of Nickel–Iron Hydrogenase Models Proceeds after Isomerization at Nickel
|
journal
|
August 2014 |
Modulation of the electronic structure and the Ni-Fe distance in heterobimetallic models for the active site in [NiFe]hydrogenase
|
journal
|
December 2005 |
Mixed-Valence Nickel–Iron Dithiolate Models of the [NiFe]-Hydrogenase Active Site
|
journal
|
January 2012 |
Hydride-Containing Models for the Active Site of the Nickel−Iron Hydrogenases
|
journal
|
October 2010 |
The roles of the first and second coordination spheres in the design of molecular catalysts for H 2 production and oxidation
|
journal
|
January 2009 |
From Hydrogenases to Noble Metal-Free Catalytic Nanomaterials for H2 Production and Uptake
|
journal
|
December 2009 |
Fast and efficient molecular electrocatalysts for H 2 production: Using hydrogenase enzymes as guides
|
journal
|
January 2011 |
Theoretical Design of Molecular Electrocatalysts with Flexible Pendant Amines for Hydrogen Production and Oxidation
|
journal
|
January 2013 |
Photoinduced Electron Transfer within a Donor-Acceptor Pair Juxtaposed by a Salt Bridge
|
journal
|
August 1995 |
Significant Effect of Salt Bridges on Electron Transfer
|
journal
|
October 1997 |
Switching the Redox Mechanism: Models for Proton-Coupled Electron Transfer from Tyrosine and Tryptophan
|
journal
|
March 2005 |
Proton-Coupled Electron Transfer of Tyrosine Oxidation: Buffer Dependence and Parallel Mechanisms
|
journal
|
December 2007 |
Proton-Coupled Electron Transfer with Photoexcited Metal Complexes
|
journal
|
February 2013 |
Molecular dynamics with electronic transitions
|
journal
|
July 1990 |
Proton transfer in solution: Molecular dynamics with quantum transitions
|
journal
|
September 1994 |
Role of Solvent Dynamics in Ultrafast Photoinduced Proton-Coupled Electron Transfer Reactions in Solution
|
journal
|
September 2010 |
Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer: Comparison of Explicit and Implicit Solvent Simulations
|
journal
|
June 2012 |
Concerted electron-proton transfer in the optical excitation of hydrogen-bonded dyes
|
journal
|
May 2011 |
Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer in a Solvated Phenol–Amine Complex
|
journal
|
August 2014 |
Conical Intersections in Solution: A QM/MM Study Using Floating Occupation Semiempirical Configuration Interaction Wave Functions
|
journal
|
May 2003 |
Excited state direct dynamics of benzene with reparameterized multi-reference semiempirical configuration interaction methods
|
journal
|
September 2004 |
Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para -nitroaniline
|
journal
|
May 2013 |
Conical intersections and double excitations in time-dependent density functional theory
|
journal
|
March 2006 |
Configuration Interaction-Corrected Tamm–Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections
|
journal
|
January 2014 |
First-order derivative couplings between excited states from adiabatic TDDFT response theory
|
journal
|
February 2015 |
Double excitations within time-dependent density functional theory linear response
|
journal
|
April 2004 |
Radical Initiation in the Class I Ribonucleotide Reductase: Long-Range Proton-Coupled Electron Transfer?
|
journal
|
August 2003 |
Proton-Coupled Electron Transfer
|
journal
|
April 2012 |
Visible light enables catalytic formation of weak chemical bonds with molecular hydrogen
|
journal
|
July 2021 |