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

First principles study of sulfuric acid anion adsorption on a Pt(111) electrode

(2012) Ryosuke Jinnouchi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory in surface chemistry and catalysis

(2011) J. K. Norskov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Thermodynamic Cartography and Structure/Property Mapping of Commercial Platinum Catalysts

(2011) Amanda S. Barnard et al.   ACS Catalysis

Promotion of the Oxidation of Carbon Monoxide at Stepped Platinum Single-Crystal Electrodes in Alkaline Media by Lithium and Beryllium Cations

(2010) Chantal Stoffelsma et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Aligning electronic energy levels at theTiO2/H2Ointerface

(2010) Jun Cheng et al.   PHYSICAL REVIEW B

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Surface energies, work functions, and surface relaxations of low-index metallic surfaces from first principles

(2009) Nicholas E. Singh-Miller et al.   PHYSICAL REVIEW B

Just a Dream—or Future Reality?

(2009) Hubert A. Gasteiger et al.   SCIENCE

Modeling the electrified solid–liquid interface

(2008) Jan Rossmeisl et al.   CHEMICAL PHYSICS LETTERS

Electrode Dynamics from First Principles

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

Electrostatics in periodic boundary conditions and real-space corrections

(2008) Ismaila Dabo et al.   PHYSICAL REVIEW B