Proton-Coupled Electron Transfer: Moving Together and Charging Forward

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From Hydrogenases to Noble Metal–Free Catalytic Nanomaterials for H 2 Production and Uptake

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PROTON-COUPLED ELECTRON TRANSFER

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Radical Initiation in the Class I Ribonucleotide Reductase: Long-Range Proton-Coupled Electron Transfer?

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Temperature-Dependent Isotope Effects in Soybean Lipoxygenase-1: Correlating Hydrogen Tunneling with Protein Dynamics

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Theoretical Perspectives on Proton-Coupled Electron Transfer Reactions

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Cobalt and nickel diimine-dioxime complexes as molecular electrocatalysts for hydrogen evolution with low overvoltages

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Proton-Coupled Electron Transfer in Solution, Proteins, and Electrochemistry

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Computing Redox Potentials in Solution: Density Functional Theory as A Tool for Rational Design of Redox Agents

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Proton-Coupled Electron Transfer versus Hydrogen Atom Transfer in Benzyl/Toluene, Methoxyl/Methanol, and Phenoxyl/Phenol Self-Exchange Reactions

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Enzyme Catalysis: Beyond Classical Paradigms

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Electrocatalytic Hydrogen Evolution in Acidic Water with Molecular Cobalt Tetraazamacrocycles

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Proton-Coupled Electron Flow in Protein Redox Machines

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Cobalt-dithiolene complexes for the photocatalytic and electrocatalytic reduction of protons in aqueous solutions

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Proton and hydrogen atom tunnelling in hydrolytic and redox enzyme catalysis

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Electrocatalytic hydrogen evolution by cobalt difluoroboryl-diglyoximate complexes

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Elucidation of the Selectivity of Proton-Dependent Electrocatalytic CO2 Reduction by fac-Re(bpy)(CO)3Cl

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Hydrogen Tunneling in Enzymes and Biomimetic Models

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Dynamical theory of proton tunneling transfer rates in solution: general formulation

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Switching the Redox Mechanism: Models for Proton-Coupled Electron Transfer from Tyrosine and Tryptophan

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Hydride-Containing Models for the Active Site of the Nickel−Iron Hydrogenases

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Derivation of rate expressions for nonadiabatic proton-coupled electron transfer reactions in solution

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Theoretical studies of the mechanism of catalytic hydrogen production by a cobaloxime

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Proton-Coupled Electron Transfer in Soybean Lipoxygenase

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Theoretical Analysis of Mechanistic Pathways for Hydrogen Evolution Catalyzed by Cobaloximes

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Proton-Coupled Electron Transfer of Tyrosine Oxidation: Buffer Dependence and Parallel Mechanisms

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Lone Pair−π and π−π Interactions Play an Important Role in Proton-Coupled Electron Transfer Reactions

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Proton-Coupled Electron Transfer in Molecular Electrocatalysis: Theoretical Methods and Design Principles

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Proton-coupled electron transfer: classification scheme and guide to theoretical methods

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Update 1 of: Electrochemical Approach to the Mechanistic Study of Proton-Coupled Electron Transfer

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Significant Effect of Salt Bridges on Electron Transfer

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Proton-Coupled Electron Transfer with Photoexcited Metal Complexes

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Proton-Coupled Electron Transfer versus Hydrogen Atom Transfer: Generation of Charge-Localized Diabatic States

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Conical Intersections in Solution: A QM/MM Study Using Floating Occupation Semiempirical Configuration Interaction Wave Functions

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Proton-Coupled Electron Transfer in Soybean Lipoxygenase: Dynamical Behavior and Temperature Dependence of Kinetic Isotope Effects

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Enzyme structure and dynamics affect hydrogen tunneling: The impact of a remote side chain (I553) in soybean lipoxygenase-1

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Multistate continuum theory for multiple charge transfer reactions in solution

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Modulation of the electronic structure and the Ni–Fe distance in heterobimetallic models for the active site in [NiFe]hydrogenase

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Substituent Effects on Cobalt Diglyoxime Catalysts for Hydrogen Evolution

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Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods

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Simulations of the Large Kinetic Isotope Effect and the Temperature Dependence of the Hydrogen Atom Transfer in Lipoxygenase

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Electrochemical Approach to Concerted Proton and Electron Transfers. Reduction of the Water−Superoxide Ion Complex

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Quantum and dynamical effects of proton donor-acceptor vibrational motion in nonadiabatic proton-coupled electron transfer reactions

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Photoinduced Electron Transfer within a Donor-Acceptor Pair Juxtaposed by a Salt Bridge

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Proton-Coupled Electron Transfer from Tyrosine: A Strong Rate Dependence on Intramolecular Proton Transfer Distance

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Computational Study of Anomalous Reduction Potentials for Hydrogen Evolution Catalyzed by Cobalt Dithiolene Complexes

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Density-functional investigation on the mechanism of H-atom abstraction by lipoxygenase

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Probing concerted proton–electron transfer in phenol–imidazoles

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Effects of Ligand Modification and Protonation on Metal Oxime Hydrogen Evolution Electrocatalysts

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Insights into proton-coupled electron transfer mechanisms of electrocatalytic H 2 oxidation and production

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Extremely Elevated Room-Temperature Kinetic Isotope Effects Quantify the Critical Role of Barrier Width in Enzymatic C–H Activation

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Direct simulation of proton-coupled electron transfer across multiple regimes

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Theoretical Formulation of Nonadiabatic Electrochemical Proton-Coupled Electron Transfer at Metal−Solution Interfaces

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Tuning proton coupled electron transfer from tyrosine: A competition between concerted and step-wise mechanisms

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pH-Dependent Reduction Potentials and Proton-Coupled Electron Transfer Mechanisms in Hydrogen-Producing Nickel Molecular Electrocatalysts

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Role of Solvent Dynamics in Ultrafast Photoinduced Proton-Coupled Electron Transfer Reactions in Solution

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Mixed-Valence Nickel–Iron Dithiolate Models of the [NiFe]-Hydrogenase Active Site

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Theoretical Investigation of Large Kinetic Isotope Effects for Proton-Coupled Electron Transfer in Ruthenium Polypyridyl Complexes

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Excited state direct dynamics of benzene with reparameterized multi-reference semiempirical configuration interaction methods

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Probing Nonadiabaticity in the Proton-Coupled Electron Transfer Reaction Catalyzed by Soybean Lipoxygenase

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The Kinetic Effect of Internal Hydrogen Bonds on Proton-Coupled Electron Transfer from Phenols: A Theoretical Analysis with Modeling of Experimental Data

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Study of Proton Coupled Electron Transfer in a Biomimetic Dimanganese Water Oxidation Catalyst with Terminal Water Ligands

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Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer in a Solvated Phenol–Amine Complex

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Cobalt-Bisglyoximato Diphenyl Complex as a Precatalyst for Electrocatalytic H2 Evolution

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Impact of Distal Mutation on Hydrogen Transfer Interface and Substrate Conformation in Soybean Lipoxygenase

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Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer: Comparison of Explicit and Implicit Solvent Simulations

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Protonation of Nickel–Iron Hydrogenase Models Proceeds after Isomerization at Nickel

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Theoretical Design of Molecular Electrocatalysts with Flexible Pendant Amines for Hydrogen Production and Oxidation

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Theoretical formulation for electron transfer coupled to multiple protons: Application to amidinium–carboxylate interfaces

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Hydrogen Abstraction by Soybean Lipoxygenase-1. Density Functional Theory Study on Active Site Models in Terms of Gibbs Free Energies

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Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

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Proton-Coupled Electron Transfer Guidelines, Fair and Square

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Pulsed Laser in Liquids Made Nanomaterials for Catalysis

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Direct local solvent probing by transient infrared spectroscopy reveals the mechanism of hydrogen-bond induced nonradiative deactivation

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