The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode

Concerted Proton−Electron Transfers: Electrochemical and Related Approaches

(2010) Cyrille Costentin et al.   ACCOUNTS OF CHEMICAL RESEARCH

Quantum Chemical Studies of Proton-Coupled Electron Transfer in Metalloenzymes

(2010) Per E. M. Siegbahn et al.   CHEMICAL REVIEWS

Thermochemistry of Proton-Coupled Electron Transfer Reagents and its Implications

(2010) Jeffrey J. Warren et al.   CHEMICAL REVIEWS

A statistical mechanical theory of proton transport kinetics in hydrogen-bonded networks based on population correlation functions with applications to acids and bases

(2010) Mark E. Tuckerman et al.   JOURNAL OF CHEMICAL PHYSICS

Acidity of the Aqueous Rutile TiO2(110) Surface from Density Functional Theory Based Molecular Dynamics

(2010) Jun Cheng et al.   Journal of Chemical Theory and Computation

Acidity constants from DFT-based molecular dynamics simulations

(2010) Marialore Sulpizi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Aligning electronic energy levels at theTiO2/H2Ointerface

(2010) Jun Cheng et al.   PHYSICAL REVIEW B

Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics

(2009) Jun Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed

(2009) John P. Perdew et al.   Journal of Chemical Theory and Computation

Surface Potential at the Air−Water Interface Computed Using Density Functional Theory

(2009) Kevin Leung   Journal of Physical Chemistry Letters

Single-Ion Reorganization Free Energy of Aqueous Ru(bpy)32+/3+and Ru(H2O)62+/3+from Photoemission Spectroscopy and Density Functional Molecular Dynamics Simulation

(2009) Robert Seidel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Electron Attachment Energy of the Aqueous Hydroxyl Radical Predicted from the Detachment Energy of the Aqueous Hydroxide Anion

(2009) Christopher Adriaanse et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Accurate prediction of defect properties in density functional supercell calculations

(2009) Stephan Lany et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW LETTERS

A universal approach for continuum solvent pK a calculations: are we there yet?

(2009) Junming Ho et al.   THEORETICAL CHEMISTRY ACCOUNTS

Modeling the electrified solid–liquid interface

(2008) Jan Rossmeisl et al.   CHEMICAL PHYSICS LETTERS

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

(2008) Cyrille Costentin   CHEMICAL REVIEWS

Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: Fractional electron approach

(2008) Xiancheng Zeng et al.   JOURNAL OF CHEMICAL PHYSICS

On the origin of the electrostatic potential difference at a liquid-vacuum interface

(2008) Edward Harder et al.   JOURNAL OF CHEMICAL PHYSICS

First Principles Study of Alkali−Tyrosine Complexes: Alkali Solvation and Redox Properties

(2008) Francesca Costanzo et al.   Journal of Chemical Theory and Computation

Range Separation and Local Hybridization in Density Functional Theory†

(2008) Thomas M. Henderson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2008) Sharon Hammes-Schiffer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models

(2008) Vyacheslav S. Bryantsev et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Progress inAb InitioQM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies†

(2008) Shina C. L. Kamerlin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Cuaq+/Cuaq2+Redox Reaction Exhibits Strong Nonlinear Solvent Response Due to Change in Coordination Number

(2008) Jochen Blumberger   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Ionic Work Function and its Role in Estimating Absolute Electrode Potentials

(2008) W. Ronald Fawcett   LANGMUIR

Acidity constants from vertical energy gaps: density functional theory based molecular dynamics implementation

(2008) Marialore Sulpizi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs

(2008) Stephan Lany et al.   PHYSICAL REVIEW B

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE

A Classical Point Charge Model Study of System Size Dependence of Oxidation and Reorganization Free Energies in Aqueous Solution†

(2007) Regla Ayala et al.   JOURNAL OF PHYSICAL CHEMISTRY B