Related references
Note: Only part of the references are listed.The structure of metal-water interface at the potential of zero charge from density functional theory-based molecular dynamics
Jiabo Le et al.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY (2018)
Soft-Sphere Continuum Solvation in Electronic-Structure Calculations
Giuseppe Fisicaro et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Modelling pH and potential in dynamic structures of the water/Pt(111) interface on the atomic scale
Martin Hangaard Hansen et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Determining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics
Jiabo Le et al.
PHYSICAL REVIEW LETTERS (2017)
Influence of Step and Island Edges on Local Adsorption Properties: Hydrogen Adsorption on Pt Monolayer Island Modified Ru(0001) Electrodes
Sung Sakong et al.
ELECTROCATALYSIS (2017)
Methanol Oxidation on Pt(111) from First-Principles in Heterogeneous and Electrocatalysis
Sung Sakong et al.
ELECTROCATALYSIS (2017)
Interfacial water reorganization as a pH-dependent descriptor of the hydrogen evolution rate on platinum electrodes
Isis Ledezma-Yanez et al.
NATURE ENERGY (2017)
Dispersion-Corrected Mean-Field Electronic Structure Methods
Stefan Grimme et al.
CHEMICAL REVIEWS (2016)
Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges
Michele Ceriotti et al.
CHEMICAL REVIEWS (2016)
Protons and Hydroxide Ions in Aqueous Systems
Noam Agmon et al.
CHEMICAL REVIEWS (2016)
Hydrogen and halide co-adsorption on Pt(111) in an electrochemical environment: a computational perspective
Florian Gossenberger et al.
ELECTROCHIMICA ACTA (2016)
Ionic Adsorbate Structures on Metal Electrodes Calculated from First-Principles
Xiaohang Lin et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2016)
A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments
G. Fisicaro et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles
Sung Sakong et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Non-monotonic Surface Charging Behavior of Platinum: A Paradigm Change
Jun Huang et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2016)
Finite Bias Calculations to Model Interface Dipoles in Electrochemical Cells at the Atomic Scale
Martin Hangaard Hansen et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2016)
pH in Grand Canonical Statistics of an Electrochemical Interface
Martin Hangaard Hansen et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2016)
Neural network molecular dynamics simulations of solid-liquid interfaces: water at low-index copper surfaces
Suresh Kondati Natarajan et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
The Importance of the Electrochemical Environment in the Electro-Oxidation of Methanol on Pt(111)
Sung Sakong et al.
ACS CATALYSIS (2016)
Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology
Thomas A. Manz et al.
RSC ADVANCES (2016)
Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials
Nidia Gabaldon Limas et al.
RSC ADVANCES (2016)
Density functional theory study of the electrochemical interface between a Pt electrode and an aqueous electrolyte using an implicit solvent method
Sung Sakong et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Some challenges in the first-principles modeling of structures and processes in electrochemical energy storage and transfer
Nicolas G. Hoermann et al.
JOURNAL OF POWER SOURCES (2015)
Equilibrium coverage of halides on metal electrodes
Florian Gossenberger et al.
SURFACE SCIENCE (2015)
Towards first principles modeling of electrochemical electrode-electrolyte interfaces
Malte Nielsen et al.
SURFACE SCIENCE (2015)
Dispersion corrected RPBE studies of liquid water
Katrin Forster-Tonigold et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Water Structures at Metal Electrodes Studied by Ab Initio Molecular Dynamics Simulations
Axel Gross et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2014)
Energy & Chemicals from Renewable Resources by Electrocatalysis
M. Bellini et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2014)
Electrostatics of solvated systems in periodic boundary conditions
Oliviero Andreussi et al.
PHYSICAL REVIEW B (2014)
Change of the work function of platinum electrodes induced by halide adsorption
Florian Gossenberger et al.
BEILSTEIN JOURNAL OF NANOTECHNOLOGY (2014)
Formic Acid Electrooxidation on Noble-Metal Electrodes: Role and Mechanistic Implications of pH, Surface Structure, and Anion Adsorption
Sylvain Brimaud et al.
CHEMELECTROCHEM (2014)
Structure of water layers on hydrogen-covered Pt electrodes
Tanglaw Roman et al.
CATALYSIS TODAY (2013)
Solvated protons in density functional theory-A few examples
P. Quaino et al.
ELECTROCHIMICA ACTA (2013)
4,4′-Dithiodipyridine on Au(111): A Combined STM, STS, and DFT Study
Berndt Koslowski et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Improved modeling of electrified interfaces using the effective screening medium method
Ikutaro Hamada et al.
PHYSICAL REVIEW B (2013)
Periodic Density-Functional Calculations on Work-Function Change Induced by Adsorption of Halogens on Cu(111)
Tanglaw Roman et al.
PHYSICAL REVIEW LETTERS (2013)
Proton Defect Solvation and Dynamics in Aqueous Acid and Base
Seyit Kale et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2012)
Energetics during proton transfer process in hydrated zundel ion complex
Gulafroz Meraj et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2012)
Revised self-consistent continuum solvation in electronic-structure calculations
Oliviero Andreussi et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials
Thomas A. Manz et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Dispersive interactions in water bilayers at metallic surfaces: A comparison of the PBE and RPBE functional including semiempirical dispersion corrections
Katrin Tonigold et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (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)
The charged interface between Pt and water: First principles molecular dynamics simulations
Tamio Ikeshoji et al.
AIP ADVANCES (2012)
Challenges in the first-principles description of reactions in electrocatalysis
Sebastian Schnur et al.
CATALYSIS TODAY (2011)
Accurate and efficient algorithm for Bader charge integration
Min Yu et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Standard hydrogen electrode and potential of zero charge in density functional calculations
Vladimir Tripkovic et al.
PHYSICAL REVIEW B (2011)
Density functional theory with London dispersion corrections
Stefan Grimme
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)
The Role of Chemistry in the Energy Challenge
Robert Schloegl
CHEMSUSCHEM (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials
Thomas A. Manz et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Structure and Energetics of Azobenzene on Ag(111): Benchmarking Semiempirical Dispersion Correction Approaches
G. Mercurio et al.
PHYSICAL REVIEW LETTERS (2010)
Electrochemical Hydrogen Adsorption and Absorption. Part 1: Under-potential Deposition of Hydrogen
Gregory Jerkiewicz
ELECTROCATALYSIS (2010)
A grid-based Bader analysis algorithm without lattice bias
W. Tang et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
Properties of metal-water interfaces studied from first principles
Sebastian Schnur et al.
NEW JOURNAL OF PHYSICS (2009)
Structure Dynamics of the Proton in Liquid Water Probed with Terahertz Time-Domain Spectroscopy
K. J. Tielrooij et al.
PHYSICAL REVIEW LETTERS (2009)
Modeling the electrified solid-liquid interface
Jan Rossmeisl et al.
CHEMICAL PHYSICS LETTERS (2008)
Influence of water on elementary reaction steps in electrocatalysis
Yoshihiro Gohda et al.
FARADAY DISCUSSIONS (2008)
Structure of the water/platinum interface - a first principles simulation under bias potential
Minoru Otani et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
First-principles molecular dynamics simulation of biased electrode/solution interface
Osamu Sugino et al.
SURFACE SCIENCE (2007)
Improved grid-based algorithm for Bader charge allocation
Edward Sanville et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode
Egill Skulason et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Estimations of electric field effects on the oxygen reduction reaction based on the density functional theory
G. S. Karlberg et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Polarizabilities of hydrated and free ions derived from DFT calculations
Andreas Serr et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2006)
Proton transfer 200 years after von Grotthuss: Insights from ab initio simulations
Dominik Marx
CHEMPHYSCHEM (2006)
A fast and robust algorithm for Bader decomposition of charge density
Graeme Henkelman et al.
COMPUTATIONAL MATERIALS SCIENCE (2006)
First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach
M Otani et al.
PHYSICAL REVIEW B (2006)
Origin of the overpotential for oxygen reduction at a fuel-cell cathode
JK Norskov et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Measurement of the surface charge density of CO-saturated Pt(111) electrodes as a function of potential: the potential of zero charge of Pt(111)
A Cuesta
SURFACE SCIENCE (2004)
Share Paper
