Quantifying solvation energies at solid/liquid interfaces using continuum solvation methods

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(2018)   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Electrochemical Electron Transfer and Proton-Coupled Electron Transfer: Effects of Double Layer and Ionic Environment on Solvent Reorganization Energies

(2016) Soumya Ghosh et al.   Journal of Chemical Theory and Computation

Multigrid-Based Methodology for Implicit Solvation Models in Periodic DFT

(2016) Miquel Garcia-Ratés et al.   Journal of Chemical Theory and Computation

Assessing a First-Principles Model of an Electrochemical Interface by Comparison with Experiment

(2016) Stephan N. Steinmann et al.   Journal of Physical Chemistry C

Potential Dependence of Electrochemical Barriers from ab Initio Calculations

(2016) Karen Chan et al.   Journal of Physical Chemistry Letters

Electrochemical Barriers Made Simple

(2015) Karen Chan et al.   Journal of Physical Chemistry Letters

Impacts of electrode potentials and solvents on the electroreduction of CO2: a comparison of theoretical approaches

(2015) Stephan N. Steinmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Coverage-dependent thermodynamic analysis of the formation of water and hydrogen peroxide on a platinum model catalyst

(2015) Rodrigo Ferreira de Morais et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Chemisorbed Molecules under Potential Bias: Detailed Insights from First-Principles Vibrational Spectroscopies

(2014) Nicéphore Bonnet et al.   ELECTROCHIMICA ACTA

Reaction mechanisms of CO2 electrochemical reduction on Cu(111) determined with density functional theory

(2014) Xiaowa Nie et al.   JOURNAL OF CATALYSIS

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

(2014) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Conceptual Surface Electrochemistry and New Redox Descriptors

(2014) J.-S. Filhol et al.   Journal of Physical Chemistry C

Unifying Kinetic and Thermodynamic Analysis of 2 e– and 4 e– Reduction of Oxygen on Metal Surfaces

(2014) Heine A. Hansen et al.   Journal of Physical Chemistry C

Tafel Kinetics of Electrocatalytic Reactions: From Experiment to First-Principles

(2014) Ya-Hui Fang et al.   ACS Catalysis

Theoretical Considerations on the Electroreduction of CO to C2Species on Cu(100) Electrodes

(2013) Federico Calle-Vallejo et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Insights into CC Coupling in CO2Electroreduction on Copper Electrodes

(2013) Joseph H. Montoya et al.   ChemCatChem

Accuracy of exchange-correlation functionals and effect of solvation on the surface energy of copper

(2013) Matthew Fishman et al.   PHYSICAL REVIEW B

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

(2013) Nicéphore Bonnet et al.   PHYSICAL REVIEW LETTERS

Structure Sensitivity of the Electrochemical Reduction of Carbon Monoxide on Copper Single Crystals

(2013) Klaas Jan P. Schouten et al.   ACS Catalysis

Turbomole

(2013) Filipp Furche et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Revised self-consistent continuum solvation in electronic-structure calculations

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

CO2 Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis

(2012) Cong Liu et al.   Journal of Physical Chemistry C

Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts

(2012) Andrew A. Peterson et al.   Journal of Physical Chemistry Letters

Two Pathways for the Formation of Ethylene in CO Reduction on Single-Crystal Copper Electrodes

(2012) Klaas Jan P. Schouten et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Elementary Mechanisms in Electrocatalysis: Revisiting the ORR Tafel Slope

(2012) Adam Holewinski et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

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

(2012) Kendra Letchworth-Weaver et al.   PHYSICAL REVIEW B

First-principles based microkinetic modeling of borohydride oxidation on a Au(111) electrode

(2011) Gholamreza Rostamikia et al.   JOURNAL OF POWER SOURCES

The importance of surface morphology in controlling the selectivity of polycrystalline copper for CO2 electroreduction

(2011) Wei Tang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical Studies of Potential-Dependent and Competing Mechanisms of the Electrocatalytic Oxygen Reduction Reaction on Pt(111)

(2010) John A. Keith et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2010) John A. Keith et al.   CHEMPHYSCHEM

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

(2010) Andrew A. Peterson et al.   Energy & Environmental Science

Solvation and Zero-Point-Energy Effects on OH(ads) Reduction on Pt(111) Electrodes

(2010) Alfred B. Anderson et al.   Journal of Physical Chemistry C

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

Theoretical Study of Solvent Effects on the Platinum-Catalyzed Oxygen Reduction Reaction

(2010) Yao Sha et al.   Journal of Physical Chemistry Letters

Theoretical Elucidation of the Competitive Electro-oxidation Mechanisms of Formic Acid on Pt(111)

(2010) Wang Gao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

How Potentials of Zero Charge and Potentials for Water Oxidation to OH(ads) on Pt(111) Electrodes Vary With Coverage

(2009) Feng Tian et al.   Journal of Physical Chemistry C

Model for the electrocatalysis of hydrogen evolution

(2009) E. Santos et al.   PHYSICAL REVIEW B

Oxygen-Coverage Effects on Molecular Dissociations at a Pt Metal Surface

(2009) R. B. Getman et al.   PHYSICAL REVIEW LETTERS

Modeling the electrified solid–liquid interface

(2008) Jan Rossmeisl et al.   CHEMICAL PHYSICS LETTERS

The nature of the active site in heterogeneous metal catalysis

(2008) Jens K. Nørskov et al.   CHEMICAL SOCIETY REVIEWS

Aqueous and Surface Redox Potentials from Self-Consistently Determined Gibbs Energies

(2008) Ryosuke Jinnouchi et al.   Journal of Physical Chemistry C

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