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Atomistic modeling of electrocatalysis: Are we there yet?

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Biornimetic hydrogen evolution:: MoS2 nanoparticles as catalyst for hydrogen evolution

B Hinnemann et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)

Article Chemistry, Physical

Density functional theory of solvation and its relation to implicit solvent models

R Ramirez et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2005)

Article Electrochemistry

Trends in the exchange current for hydrogen evolution

JK Norskov et al.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2005)

Article Chemistry, Multidisciplinary

Electronic structure and solvation of copper and silver ions: A theoretical picture of a model aqueous redox reaction

J Blumberger et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)

Article Electrochemistry

Theory for the potential shift for OHads formation on the Pt skin on Pt3Cr(111) in acid

RM Roques et al.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2004)

Article Chemistry, Physical

Changes in the surface energy during the reconstruction of Au(100) and Au(111) electrodes

E Santos et al.

CHEMICAL PHYSICS LETTERS (2004)

Article Chemistry, Physical

Origin of the overpotential for oxygen reduction at a fuel-cell cathode

JK Norskov et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

Article Electrochemistry

Electrode potential-dependent stages in OHads formation on the Pt3Cr alloy (111) surface

J Roques et al.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2004)

Review Chemistry, Multidisciplinary

Modeling transport in polymer-electrolyte fuel cells

AZ Weber et al.

CHEMICAL REVIEWS (2004)

Review Chemistry, Multidisciplinary

Fundamental models for fuel cell engineering

CY Wang

CHEMICAL REVIEWS (2004)

Article Electrochemistry

Modeling the electro-oxidation of CO and H2/CO on Pt, Ru, PtRu and Pt3Sn

P Liu et al.

ELECTROCHIMICA ACTA (2003)

Article Chemistry, Physical

First-principles molecular dynamics simulations in a continuum solvent

JL Fattebert et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2003)

Article Chemistry, Physical

An efficient orbital transformation method for electronic structure calculations

J VandeVondele et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Materials Science, Multidisciplinary

Reconstruction of charged surfaces: General trends and a case study of Pt(110) and Au(110)

AY Lozovoi et al.

PHYSICAL REVIEW B (2003)

Article Chemistry, Analytical

Thermodynamic studies of anion adsorption at the Pt(111) electrode surface in sulfuric acid solutions

E Herrero et al.

JOURNAL OF ELECTROANALYTICAL CHEMISTRY (2002)

Article Chemistry, Physical

Catalysis and corrosion: the theoretical surface-science context

C Stampfl et al.

SURFACE SCIENCE (2002)

Article Chemistry, Physical

Ab initio simulation of charged slabs at constant chemical potential

AY Lozovoi et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Article Electrochemistry

Catalytic effect of platinum on oxygen reduction -: An ab initio model including electrode potential dependence

AB Anderson et al.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2000)

Article Chemistry, Physical

Electrochemical studies of the benzoate adsorption on Au (111) electrode

HQ Li et al.

JOURNAL OF SOLUTION CHEMISTRY (2000)

Article Chemistry, Physical

Computation of electronic chemical potentials using free energy density functionals

R Vuilleumier et al.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2000)