Practical Considerations for Continuum Models Applied to Surface Electrochemistry
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May 2019 |
Dispersive interactions in water bilayers at metallic surfaces: A comparison of the PBE and RPBE functional including semiempirical dispersion corrections
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January 2012 |
Water Structures at Metal Electrodes Studied by Ab Initio Molecular Dynamics Simulations
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January 2014 |
Challenges in the first-principles description of reactions in electrocatalysis
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May 2011 |
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
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September 2009 |
Grand canonical simulations of electrochemical interfaces in implicit solvation models
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January 2019 |
Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations: Neutral solutes in aqueous monovalent salt solutions
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April 2017 |
Catechol and HCl Adsorption on TiO 2 (110) in Vacuum and at the Water–TiO 2 Interface
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June 2015 |
Modeling the electrified solid–liquid interface
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November 2008 |
Error estimates on averages of correlated data
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July 1989 |
Continuum models of the electrochemical diffuse layer in electronic-structure calculations
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January 2019 |
The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model
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February 2015 |
Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation
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February 2019 |
Solvation Effects for Oxygen Evolution Reaction Catalysis on IrO 2 (110)
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May 2017 |
Modeling electrochemical interfaces from ab initio molecular dynamics: water adsorption on metal surfaces at potential of zero charge
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February 2020 |
Constant Temperature Molecular Dynamics Methods
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January 1991 |
Implicit self-consistent electrolyte model in plane-wave density-functional theory
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December 2019 |
Evaluating continuum solvation models for the electrode-electrolyte interface: Challenges and strategies for improvement
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February 2017 |
Molecular-Level Details about Liquid H 2 O Interactions with CO and Sugar Alcohol Adsorbates on Pt(111) Calculated Using Density Functional Theory and Molecular Dynamics
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June 2015 |
First-Principles Calculations of the Electrochemical Reactions of Water at an Immersed Ni(111)∕H[sub 2]O Interface
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January 2006 |
The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations
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November 2010 |
Self-diffusion in normal and heavy water in the range 1-45.deg.
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March 1973 |
A unified formulation of the constant temperature molecular dynamics methods
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July 1984 |
Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water
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October 2019 |
Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and electrode potentials
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January 2019 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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April 2010 |
Optimized Cluster Expansions for Classical Fluids. II. Theory of Molecular Liquids
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September 1972 |
Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics—Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections
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March 2012 |
Combining Experiment and Theory To Unravel the Mechanism of Two-Electron Oxygen Reduction at a Selective and Active Co-catalyst
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October 2018 |
Controlled-Potential Simulation of Elementary Electrochemical Reactions: Proton Discharge on Metal Surfaces
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May 2018 |
OH formation and H 2 adsorption at the liquid water–Pt(111) interface
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January 2018 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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July 1996 |
Fundamental Concepts in Heterogeneous Catalysis
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January 2014 |
Solvent–Adsorbate Interactions and Adsorbate-Specific Solvent Structure in Carbon Dioxide Reduction on a Stepped Cu Surface
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February 2019 |
The atomic simulation environment—a Python library for working with atoms
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June 2017 |
Enthalpy−Entropy and Cavity Decomposition of Alkane Hydration Free Energies: Numerical Results and Implications for Theories of Hydrophobic Solvation
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July 2000 |
Site–site pair correlation functions of water from 25 to 400 °C: Revised analysis of new and old diffraction data
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January 1997 |
Solvent-Aware Interfaces in Continuum Solvation
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January 2019 |
The importance of nonlinear fluid response in joint density-functional theory studies of battery systems
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October 2013 |
Toward an Atomic-Scale Understanding of Electrochemical Interface Structure and Dynamics
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February 2019 |
How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels
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January 2010 |
Effect of the Solvent on the Oxygen Evolution Reaction at the TiO 2 –Water Interface
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July 2019 |
Density functional theory with London dispersion corrections: Density functional theory with London dispersion corrections
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March 2011 |
The electric double layer at metal-water interfaces revisited based on a charge polarization scheme
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August 2018 |
Mechanism of Oxygen Reduction Reaction on Pt(111) in Alkaline Solution: Importance of Chemisorbed Water on Surface
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July 2016 |
Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme
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January 2019 |
Revised self-consistent continuum solvation in electronic-structure calculations
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February 2012 |
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
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November 2004 |
Understanding trends in electrochemical carbon dioxide reduction rates
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May 2017 |
Properties of metal–water interfaces studied from first principles
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December 2009 |
Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics
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October 2019 |
The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles
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May 2016 |
Energy fluctuations induced by the Nosé thermostat
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December 1992 |
pH effects on the electrochemical reduction of CO(2) towards C2 products on stepped copper
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January 2019 |