Modelling electrified interfaces in quantum chemistry: constant charge vs. constant potential

An ab initio study of surface electrochemical disproportionation: The case of a water monolayer adsorbed on a Pd(111) surface

(2012) Jean-Sébastien Filhol et al.   CATALYSIS TODAY

Structure of water layers on hydrogen-covered Pt electrodes

(2012) Tanglaw Roman et al.   CATALYSIS TODAY

Revised self-consistent continuum solvation in electronic-structure calculations

(2012) Oliviero Andreussi et al.   JOURNAL OF CHEMICAL PHYSICS

Prediction of the Dependence of the Fuel Cell Oxygen Reduction Reactions on Operating Voltage from DFT Calculations

(2012) Yao Sha et al.   Journal of Physical Chemistry C

Computational Study of Pt/Co Core–Shell Nanoparticles: Segregation, Adsorbates and Catalyst Activity

(2012) M. Kettner et al.   Journal of Physical Chemistry C

First Principles Tafel Kinetics for Resolving Key Parameters in Optimizing Oxygen Electrocatalytic Reduction Catalyst

(2012) Guang-Feng Wei et al.   Journal of Physical Chemistry C

Rational Development of Ternary Alloy Electrocatalysts

(2012) Chao Wang et al.   Journal of Physical Chemistry Letters

Alignment of electronic energy levels at electrochemical interfaces

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

Hydrogen peroxide electrochemistry on platinum: towards understanding the oxygen reduction reaction mechanism

(2012) Ioannis Katsounaros et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Anchor Points for the Unified Brønsted Acidity Scale: The rCCC Model for the Calculation of Standard Gibbs Energies of Proton Solvation in Eleven Representative Liquid Media

(2011) Daniel Himmel et al.   CHEMISTRY-A EUROPEAN JOURNAL

Origin and Activity of Gold Nanoparticles as Aerobic Oxidation Catalysts in Aqueous Solution

(2011) Cheng Shang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An abinitio study of electrochemical vs. electromechanical properties: the case of CO adsorbed on a Pt(111) surface

(2011) M. Mamatkulov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2011) Vladimir Tripkovic et al.   PHYSICAL REVIEW B

First-principles study of the water structure on flat and stepped gold surfaces

(2011) Xiaohang Lin et al.   SURFACE SCIENCE

A Unified pH Scale for All Phases

(2010) Daniel Himmel et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Nanostructured Pt-alloy electrocatalysts for PEM fuel cell oxygen reduction reaction

(2010) Yonghong Bing et al.   CHEMICAL SOCIETY REVIEWS

Theoretical Investigations of the Oxygen Reduction Reaction on Pt(111)

(2010) John A. Keith et al.   CHEMPHYSCHEM

Mechanism and Tafel Lines of Electro-Oxidation of Water to Oxygen on RuO2(110)

(2010) Ya-Hui Fang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanism and Activity of Photocatalytic Oxygen Evolution on Titania Anatase in Aqueous Surroundings

(2010) Ye-Fei Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Size-selected clusters as heterogeneous model catalysts under applied reaction conditions

(2010) Sebastian Kunz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Selective Propene Epoxidation on Immobilized Au6-10Clusters: The Effect of Hydrogen and Water on Activity and Selectivity

(2009) Sungsik Lee et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Ab Initio Study of Stability and Site-Specific Oxygen Adsorption Energies of Pt Nanoparticles

(2009) Liya Wang et al.   Journal of Physical Chemistry C

Combinatorial Density Functional Theory-Based Screening of Surface Alloys for the Oxygen Reduction Reaction

(2009) Jeff Greeley et al.   Journal of Physical Chemistry C

Subnanometre platinum clusters as highly active and selective catalysts for the oxidative dehydrogenation of propane

(2009) Stefan Vajda et al.   NATURE MATERIALS

Properties of metal–water interfaces studied from first principles

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

Ab initio study of oxygenreduction mechanism at Pt4cluster

(2009) Ata Roudgar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

B3LYP study of water adsorption on cluster models of Pt(111), Pt(100) and Pt(110): Effect of applied electric field

(2008) Raquel Blanco et al.   ELECTROCHIMICA ACTA

Mechanism of Molecular Oxygen Reduction at the Cathode of a PEM Fuel Cell: Non-Electrochemical Reactions on Catalytic Pt Particles

(2008) Stephen Walch et al.   Journal of Physical Chemistry C

Absolute Standard Hydrogen Electrode Potential Measured by Reduction of Aqueous Nanodrops in the Gas Phase

(2008) William A. Donald et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First-Principles Analysis of the Initial Electroreduction Steps of Oxygen over Pt(111)

(2008) Michael J. Janik et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Electrostatics in periodic boundary conditions and real-space corrections

(2008) Ismaila Dabo et al.   PHYSICAL REVIEW B