Determining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics

The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles

(2016) Sung Sakong et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of Electrochemical Energy Levels in Water Using the Random Phase Approximation and a Double Hybrid Functional

(2016) Jun Cheng et al.   PHYSICAL REVIEW LETTERS

Towards the understanding of the interfacial pH scale at Pt(1 1 1) electrodes

(2015) Rubén Rizo et al.   ELECTROCHIMICA ACTA

Local order of liquid water at metallic electrode surfaces

(2015) Luana S. Pedroza et al.   JOURNAL OF CHEMICAL PHYSICS

Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics

(2014) Jun Cheng et al.   ACCOUNTS OF CHEMICAL RESEARCH

Aligning Electronic and Protonic Energy Levels of Proton-Coupled Electron Transfer in Water Oxidation on Aqueous TiO2

(2014) Jun Cheng et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The partial charge transfer

(2014) Wolfgang Schmickler et al.   ELECTROCHIMICA ACTA

Interfacial Effects on the Band Edges of Functionalized Si Surfaces in Liquid Water

(2014) Tuan Anh Pham et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Probing the electronic structure of liquid water with many-body perturbation theory

(2014) T. Anh Pham et al.   PHYSICAL REVIEW B

First-Principles Approach to Calculating Energy Level Alignment at Aqueous Semiconductor Interfaces

(2014) Neerav Kharche et al.   PHYSICAL REVIEW LETTERS

The physics and chemistry of the Schottky barrier height

(2014)   Applied Physics Reviews

Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach

(2013) Dorothea Golze et al.   Journal of Chemical Theory and Computation

Assessing capability of semiconductors to split water using ionization potentials and electron affinities only

(2013) Vladan Stevanović et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-Principles Prediction of the Equilibrium Shape of Nanoparticles Under Realistic Electrochemical Conditions

(2013) Nicéphore Bonnet et al.   PHYSICAL REVIEW LETTERS

Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic

(2013) David T. Limmer et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Alignment of electronic energy levels at electrochemical interfaces

(2012) Jun Cheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2011) Francesca Costanzo et al.   JOURNAL OF CHEMICAL PHYSICS

Standard hydrogen electrode and potential of zero charge in density functional calculations

(2011) Vladimir Tripkovic et al.   PHYSICAL REVIEW B

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations

(2010) Manuel Guidon et al.   Journal of Chemical Theory and Computation

Accurate surface and adsorption energies from many-body perturbation theory

(2010) L. Schimka et al.   NATURE MATERIALS

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

Robust Periodic Hartree−Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets

(2009) Manuel Guidon et al.   Journal of Chemical Theory and Computation

Formic Acid Oxidation at Pt/H2O Interface from Periodic DFT Calculations Integrated with a Continuum Solvation Model

(2009) Hui-Fang Wang et al.   Journal of Physical Chemistry C

Properties of metal–water interfaces studied from first principles

(2009) Sebastian Schnur et al.   NEW JOURNAL OF PHYSICS

Modeling the electrified solid–liquid interface

(2008) Jan Rossmeisl et al.   CHEMICAL PHYSICS LETTERS

Ab initio molecular dynamics using hybrid density functionals

(2008) Manuel Guidon et al.   JOURNAL OF CHEMICAL PHYSICS

Electrode Dynamics from First Principles

(2008) Minoru Otani et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

Electronic structure calculations of liquid-solid interfaces: Combination of density functional theory and modified Poisson-Boltzmann theory

(2008) Ryosuke Jinnouchi et al.   PHYSICAL REVIEW B