Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge

A computationally efficacious free-energy functional for studies of inhomogeneous liquid water

(2012) Ravishankar Sundararaman 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

Ab Initio Molecular Dynamics Simulations of the Adsorption of H2 on Palladium Surfaces

(2010) Axel Groß   CHEMPHYSCHEM

Classical Density-Functional Theory of Inhomogeneous Water Including Explicit Molecular Structure and Nonlinear Dielectric Response

(2010) Johannes Lischner et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

(2010) Egill Skúlason et al.   Journal of Physical Chemistry C

Towards an understanding of induced-charge electrokinetics at large applied voltages in concentrated solutions

(2009) Martin Z. Bazant et al.   ADVANCES IN COLLOID AND INTERFACE SCIENCE

Ion adsorption at a metallic electrode: anab initiobased simulation study

(2009) M Pounds et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

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

Water at an electrochemical interface—a simulation study

(2008) Adam P. Willard et al.   FARADAY DISCUSSIONS

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

A Gouy–Chapman–Stern model of the double layer at a (metal)/(ionic liquid) interface

(2007) Keith B. Oldham   JOURNAL OF ELECTROANALYTICAL CHEMISTRY