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Theory of Coupled Electron and Proton Transfer Reactions

Chemical reviews, 2010-12, Vol.110 (12), p.6939-6960

2010

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Proton-Coupled Electron Transfer: Moving Together and Charging Forward

Journal of the American Chemical Society, 2015-07, Vol.137 (28), p.8860-8871

Hammes-Schiffer, Sharon

2015

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Theory of Proton-Coupled Electron Transfer in Energy Conversion Processes

Accounts of chemical research, 2009-12, Vol.42 (12), p.1881-1889

Hammes-Schiffer, Sharon

2009

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Controlling Electrons and Protons through Theory: Molecular Electrocatalysts to Nanoparticles

Accounts of chemical research, 2018-09, Vol.51 (9), p.1975-1983

Hammes-Schiffer, Sharon

2018

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

Energy & environmental science, 2012, Vol.5 (7), p.7696-7703

Hammes-Schiffer, Sharon

2012

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Multicomponent Quantum Chemistry: Integrating Electronic and Nuclear Quantum Effects via the Nuclear–Electronic Orbital Method

Chemical reviews, 2020-05, Vol.120 (9), p.4222-4253

2020

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Theoretical Modeling of Electrochemical Proton-Coupled Electron Transfer

Chemical reviews, 2022-06, Vol.122 (12), p.10599-10650

2022

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Hydrogen Evolution Mediated by Cobalt Diimine‐Dioxime Complexes: Insights into the Role of the Ligand Acid/Base Functionalities

ChemElectroChem, 2021-07, Vol.8 (14), p.2671-2679

2021

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Catalytic Efficiency of Enzymes: A Theoretical Analysis

Biochemistry (Easton), 2013-03, Vol.52 (12), p.2012-2020

Hammes-Schiffer, Sharon

2013

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Development of nuclear basis sets for multicomponent quantum chemistry methods

The Journal of chemical physics, 2020-06, Vol.152 (24), p.244123-244123

2020

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Nuclear-Electronic Orbital Multistate Density Functional Theory

The journal of physical chemistry letters, 2020-12, Vol.11 (23), p.10106-10113

2020

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-03, Vol.115 (11), p.2367-2377

2011

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Role of active site conformational changes in photocycle activation of the AppA BLUF photoreceptor

Proceedings of the National Academy of Sciences - PNAS, 2017-02, Vol.114 (7), p.1480-1485

2017

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Theoretical Analysis of Mechanistic Pathways for Hydrogen Evolution Catalyzed by Cobaloximes

Inorganic chemistry, 2011-11, Vol.50 (21), p.11252-11262

2011

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Early Photocycle of Slr1694 Blue-Light Using Flavin Photoreceptor Unraveled through Adiabatic Excited-State Quantum Mechanical/Molecular Mechanical Dynamics

Journal of the American Chemical Society, 2019-12, Vol.141 (51), p.20470-20479

2019

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Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries

The journal of physical chemistry letters, 2017-08, Vol.8 (15), p.3488-3493

2017

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

The journal of physical chemistry. B, 2008-11, Vol.112 (45), p.14108-14123

2008

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Spectroscopic and Computational Study of a Nonheme Iron Nitrosyl Center in a Biosynthetic Model of Nitric Oxide Reductase

Angewandte Chemie (International ed.), 2014-02, Vol.53 (9), p.2417-2421

International ed. in English, 2014

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

Journal of the American Chemical Society, 2012-09, Vol.134 (37), p.15253-15256

2012

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Substituent Effects on Cobalt Diglyoxime Catalysts for Hydrogen Evolution

Journal of the American Chemical Society, 2011-11, Vol.133 (47), p.19036-19039

2011

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Advances and challenges for experiment and theory for multi-electron multi-proton transfer at electrified solid-liquid interfaces

Physical chemistry chemical physics : PCCP, 2020-09, Vol.22 (35), p.1941-19442

2020

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Current Theoretical Challenges in Proton-Coupled Electron Transfer: Electron–Proton Nonadiabaticity, Proton Relays, and Ultrafast Dynamics

The journal of physical chemistry letters, 2011-06, Vol.2 (12), p.1410-1416

Hammes-Schiffer, Sharon

2011

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Perspectives on Electrostatics and Conformational Motions in Enzyme Catalysis

Accounts of chemical research, 2015-02, Vol.48 (2), p.482-489

2015

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Relating protein motion to catalysis

Annual review of biochemistry, 2006-01, Vol.75 (1), p.519-541

2006

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Quinone 1 e– and 2 e–/2 H+ Reduction Potentials: Identification and Analysis of Deviations from Systematic Scaling Relationships

Journal of the American Chemical Society, 2016-12, Vol.138 (49), p.15903-15910

2016

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Theory of Coupled Electron and Proton Transfer Reactions

Proton-Coupled Electron Transfer: Moving Together and Charging Forward

Theory of Proton-Coupled Electron Transfer in Energy Conversion Processes

Controlling Electrons and Protons through Theory: Molecular Electrocatalysts to Nanoparticles

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

Multicomponent Quantum Chemistry: Integrating Electronic and Nuclear Quantum Effects via the Nuclear–Electronic Orbital Method

Theoretical Modeling of Electrochemical Proton-Coupled Electron Transfer

Hydrogen Evolution Mediated by Cobalt Diimine‐Dioxime Complexes: Insights into the Role of the Ligand Acid/Base Functionalities

Catalytic Efficiency of Enzymes: A Theoretical Analysis

Development of nuclear basis sets for multicomponent quantum chemistry methods

Nuclear-Electronic Orbital Multistate Density Functional Theory

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

Role of active site conformational changes in photocycle activation of the AppA BLUF photoreceptor

Theoretical Analysis of Mechanistic Pathways for Hydrogen Evolution Catalyzed by Cobaloximes

Early Photocycle of Slr1694 Blue-Light Using Flavin Photoreceptor Unraveled through Adiabatic Excited-State Quantum Mechanical/Molecular Mechanical Dynamics

Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries

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

Spectroscopic and Computational Study of a Nonheme Iron Nitrosyl Center in a Biosynthetic Model of Nitric Oxide Reductase

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

Substituent Effects on Cobalt Diglyoxime Catalysts for Hydrogen Evolution

Advances and challenges for experiment and theory for multi-electron multi-proton transfer at electrified solid-liquid interfaces

Current Theoretical Challenges in Proton-Coupled Electron Transfer: Electron–Proton Nonadiabaticity, Proton Relays, and Ultrafast Dynamics

Perspectives on Electrostatics and Conformational Motions in Enzyme Catalysis

Relating protein motion to catalysis

Quinone 1 e– and 2 e–/2 H+ Reduction Potentials: Identification and Analysis of Deviations from Systematic Scaling Relationships

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