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ACS NANO (2012)
Accurate coverage-dependence incorporated into first-principles kinetic models: Catalytic NO oxidation on Pt (111)
C. Wu et al.
JOURNAL OF CATALYSIS (2012)
Revised self-consistent continuum solvation in electronic-structure calculations
Oliviero Andreussi et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Recent advances in high temperature electrolysis using solid oxide fuel cells: A review
M. A. Laguna-Bercero
JOURNAL OF POWER SOURCES (2012)
Elementary Mechanisms in Electrocatalysis: Revisiting the ORR Tafel Slope
Adam Holewinski et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2012)
Opportunities and challenges for a sustainable energy future
Steven Chu et al.
NATURE (2012)
Trends in activity for the water electrolyser reactions on 3d M(Ni,Co,Fe,Mn) hydr(oxy)oxide catalysts
Ram Subbaraman et al.
NATURE MATERIALS (2012)
Engineering the surface structure of MoS2 to preferentially expose active edge sites for electrocatalysis
Jakob Kibsgaard et al.
NATURE MATERIALS (2012)
Theory of electrocatalysis: hydrogen evolution and more
E. Santos et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge
Kendra Letchworth-Weaver et al.
PHYSICAL REVIEW B (2012)
First-Principles Molecular Dynamics at a Constant Electrode Potential
Nicephore Bonnet et al.
PHYSICAL REVIEW LETTERS (2012)
Amorphous Molybdenum Sulfide Catalysts for Electrochemical Hydrogen Production: Insights into the Origin of their Catalytic Activity
Jesse D. Benck et al.
ACS CATALYSIS (2012)
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces
Isabela C. Man et al.
CHEMCATCHEM (2011)
Comprehensive Bench marking of a Density-Dependent Dispersion Correction
Stephan N. Steinmann et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Electrocatalytic Oxidation of Alcohols on Gold in Alkaline Media: Base or Gold Catalysis?
Youngkook Kwon et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta-)GGA Density Functionals
Lars Goerigk et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases
Adri C. T. van Duin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations
Egill Skulason et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Theoretical Study of Solvent Effects on the Platinum-Catalyzed Oxygen Reduction Reaction
Yao Sha et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
Mechanism and Tafel Lines of Electro-Oxidation of Water to Oxygen on RuO2(110)
Ya-Hui Fang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Thermodynamic studies of phosphate adsorption on Pt(111) electrode surfaces in perchloric acid solutions
Jorge Mostany et al.
ELECTROCHIMICA ACTA (2009)
Tafel slopes from first principles
Stephen Fletcher
JOURNAL OF SOLID STATE ELECTROCHEMISTRY (2009)
Towards the computational design of solid catalysts
J. K. Norskov et al.
NATURE CHEMISTRY (2009)
Model for the electrocatalysis of hydrogen evolution
E. Santos et al.
PHYSICAL REVIEW B (2009)
Bond-breaking electron transfer of diatomic reactants at metal electrodes
E. Santos et al.
CHEMICAL PHYSICS (2008)
Modeling the electrified solid-liquid interface
Jan Rossmeisl et al.
CHEMICAL PHYSICS LETTERS (2008)
Hydrogen no longer a high cost solution to global warming: New ideas
John O'M. Bockris
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2008)
Electrode dynamics from first principles
Minoru Otani et al.
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN (2008)
Materials for electrochemical capacitors
Patrice Simon et al.
NATURE MATERIALS (2008)
Restoring the density-gradient expansion for exchange in solids and surfaces
John P. Perdew et al.
PHYSICAL REVIEW LETTERS (2008)
Insights into current limitations of density functional theory
Aron J. Cohen et al.
SCIENCE (2008)
Improved oxygen reduction reactivity of platinum monolayers on transition metal surfaces
Anand Udaykumar Nilekar et al.
SURFACE SCIENCE (2008)
A DFT+U description of oxygen vacancies at the TiO2 rutile (110) surface
Benjamin J. Morgan et al.
SURFACE SCIENCE (2007)
Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces
F. Abild-Pedersen et al.
PHYSICAL REVIEW LETTERS (2007)
Identification of active edge sites for electrochemical H2 evolution from MoS2 nanocatalysts
Thomas F. Jaramillo et al.
SCIENCE (2007)
Towards an exact treatment of exchange and correlation in materials: Application to the CO adsorption puzzle and other systems
Qing-Miao Hu et al.
PHYSICAL REVIEW LETTERS (2007)
Fundamental aspects of electrocatalysis
E. Santos et al.
CHEMICAL PHYSICS (2007)
Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals
Adrienn Ruzsinszky et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Calculated phase diagrams for the electrochemical oxidation and reduction of water over Pt(111)
Jan Rossmeisl et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
Jeff Greeley et al.
NATURE MATERIALS (2006)
Powering the planet: Chemical challenges in solar energy utilization
Nathan S. Lewis et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2006)
Gold-catalyzed low-temperature growth of cadmium oxide nanowires by vapor transport
Tz-Jun Kuo et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Thermodynamic studies of bromide adsorption at the Pt(111) electrode surface perchloric acid solutions: Comparison with other anions
Nuria Garcia-Araez et al.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY (2006)
First principles reaction modeling of the electrochemical interface: Consideration and calculation of a tunable surface potential from atomic and electronic structure
CD Taylor et al.
PHYSICAL REVIEW B (2006)
First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach
M Otani et al.
PHYSICAL REVIEW B (2006)
A model for bond-breaking electron transfer at metal electrodes
E Santos et al.
CHEMICAL PHYSICS LETTERS (2006)
First-principles calculations of the electrochemical reactions of water at an immersed Ni(111)/H2O interface
Christopher Taylor et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2006)
Changing the activity of electrocatalysts for oxygen reduction by tuning the surface electronic structure
Vojislav Stamenkovic et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2006)
Elucidation of the electrochemical activation of water over Pd by first principles
JS Filhol et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2006)
Electrolysis of water on (oxidized) metal surfaces
J Rossmeisl et al.
CHEMICAL PHYSICS (2005)
Joint density-functional theory:: Ab initio study of Cr2O3 surface chemistry in solution
SA Petrosyan et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes
Y Tateyama et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Biornimetic hydrogen evolution:: MoS2 nanoparticles as catalyst for hydrogen evolution
B Hinnemann et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Density functional theory of solvation and its relation to implicit solvent models
R Ramirez et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Trends in the exchange current for hydrogen evolution
JK Norskov et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2005)
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)
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)
Changes in the surface energy during the reconstruction of Au(100) and Au(111) electrodes
E Santos et al.
CHEMICAL PHYSICS LETTERS (2004)
Origin of the overpotential for oxygen reduction at a fuel-cell cathode
JK Norskov et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Electrode potential-dependent stages in OHads formation on the Pt3Cr alloy (111) surface
J Roques et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2004)
Modeling transport in polymer-electrolyte fuel cells
AZ Weber et al.
CHEMICAL REVIEWS (2004)
Fundamental models for fuel cell engineering
CY Wang
CHEMICAL REVIEWS (2004)
Modeling the electro-oxidation of CO and H2/CO on Pt, Ru, PtRu and Pt3Sn
P Liu et al.
ELECTROCHIMICA ACTA (2003)
Theory at the electrochemical interface: reversible potentials and potential-dependent activation energies
AB Anderson
ELECTROCHIMICA ACTA (2003)
First-principles molecular dynamics simulations in a continuum solvent
JL Fattebert et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2003)
An efficient orbital transformation method for electronic structure calculations
J VandeVondele et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Reconstruction of charged surfaces: General trends and a case study of Pt(110) and Au(110)
AY Lozovoi et al.
PHYSICAL REVIEW B (2003)
Thermodynamic studies of anion adsorption at the Pt(111) electrode surface in sulfuric acid solutions
E Herrero et al.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY (2002)
Catalysis and corrosion: the theoretical surface-science context
C Stampfl et al.
SURFACE SCIENCE (2002)
A density functional model for tuning the charge transfer between a transition metal electrode and a chemisorbed molecule via the electrode potential
X Crispin et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
A periodic density functional theory analysis of the effect of water molecules on deprotonation of acetic acid over Pd(III)
SK Desai et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2001)
Ab initio simulation of charged slabs at constant chemical potential
AY Lozovoi et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
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)
Electrochemical studies of the benzoate adsorption on Au (111) electrode
HQ Li et al.
JOURNAL OF SOLUTION CHEMISTRY (2000)
Field-dependent chemisorption of carbon monoxide and nitric oxide on platinum-group (111) surfaces: Quantum chemical calculations compared with infrared spectroscopy at electrochemical and vacuum-based interfaces
MTM Koper et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Computation of electronic chemical potentials using free energy density functionals
R Vuilleumier et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2000)