The electric double layer at metal-water interfaces revisited based on a charge polarization scheme

The structure of metal-water interface at the potential of zero charge from density functional theory-based molecular dynamics

(2018) Jiabo Le et al.   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations

(2017) Giuseppe Fisicaro et al.   Journal of Chemical Theory and Computation

Modelling pH and potential in dynamic structures of the water/Pt(111) interface on the atomic scale

(2017) Martin Hangaard Hansen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Determining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics

(2017) Jiabo Le et al.   PHYSICAL REVIEW LETTERS

Influence of Step and Island Edges on Local Adsorption Properties: Hydrogen Adsorption on Pt Monolayer Island Modified Ru(0001) Electrodes

(2017) Sung Sakong et al.   Electrocatalysis

Methanol Oxidation on Pt(111) from First-Principles in Heterogeneous and Electrocatalysis

(2017) Sung Sakong et al.   Electrocatalysis

Interfacial water reorganization as a pH-dependent descriptor of the hydrogen evolution rate on platinum electrodes

(2017) Isis Ledezma-Yanez et al.   Nature Energy

Dispersion-Corrected Mean-Field Electronic Structure Methods

(2016) Stefan Grimme et al.   CHEMICAL REVIEWS

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

(2016) Michele Ceriotti et al.   CHEMICAL REVIEWS

Protons and Hydroxide Ions in Aqueous Systems

(2016) Noam Agmon et al.   CHEMICAL REVIEWS

Hydrogen and halide co-adsorption on Pt(111) in an electrochemical environment: a computational perspective

(2016) Florian Gossenberger et al.   ELECTROCHIMICA ACTA

Ionic Adsorbate Structures on Metal Electrodes Calculated from First-Principles

(2016) Xiaohang Lin et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

(2016) G. Fisicaro et al.   JOURNAL OF CHEMICAL PHYSICS

The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles

(2016) Sung Sakong et al.   JOURNAL OF CHEMICAL PHYSICS

Non-monotonic Surface Charging Behavior of Platinum: A Paradigm Change

(2016) Jun Huang et al.   Journal of Physical Chemistry C

Finite Bias Calculations to Model Interface Dipoles in Electrochemical Cells at the Atomic Scale

(2016) Martin Hangaard Hansen et al.   Journal of Physical Chemistry C

pH in Grand Canonical Statistics of an Electrochemical Interface

(2016) Martin Hangaard Hansen et al.   Journal of Physical Chemistry C

Neural network molecular dynamics simulations of solid–liquid interfaces: water at low-index copper surfaces

(2016) Suresh Kondati Natarajan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Importance of the Electrochemical Environment in the Electro-Oxidation of Methanol on Pt(111)

(2016) Sung Sakong et al.   ACS Catalysis

Density functional theory study of the electrochemical interface between a Pt electrode and an aqueous electrolyte using an implicit solvent method

(2015) Sung Sakong et al.   JOURNAL OF CHEMICAL PHYSICS

Some challenges in the first-principles modeling of structures and processes in electrochemical energy storage and transfer

(2015) Nicolas G. Hörmann et al.   JOURNAL OF POWER SOURCES

Equilibrium coverage of halides on metal electrodes

(2015) Florian Gossenberger et al.   SURFACE SCIENCE

Towards first principles modeling of electrochemical electrode–electrolyte interfaces

(2015) Malte Nielsen et al.   SURFACE SCIENCE

Dispersion corrected RPBE studies of liquid water

(2014) Katrin Forster-Tonigold et al.   JOURNAL OF CHEMICAL PHYSICS

Water Structures at Metal Electrodes Studied by Ab Initio Molecular Dynamics Simulations

(2014) Axel Groß et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Energy & Chemicals from Renewable Resources by Electrocatalysis

(2014) M. Bellini et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Electrostatics of solvated systems in periodic boundary conditions

(2014) Oliviero Andreussi et al.   PHYSICAL REVIEW B

Change of the work function of platinum electrodes induced by halide adsorption

(2014) Florian Gossenberger et al.   Beilstein Journal of Nanotechnology

Formic Acid Electrooxidation on Noble-Metal Electrodes: Role and Mechanistic Implications of pH, Surface Structure, and Anion Adsorption

(2014) Sylvain Brimaud et al.   ChemElectroChem

Solvated protons in density functional theory—A few examples

(2013) P. Quaino et al.   ELECTROCHIMICA ACTA

4,4′-Dithiodipyridine on Au(111): A Combined STM, STS, and DFT Study

(2013) Berndt Koslowski et al.   Journal of Physical Chemistry C

Improved modeling of electrified interfaces using the effective screening medium method

(2013) Ikutaro Hamada et al.   PHYSICAL REVIEW B

Periodic Density-Functional Calculations on Work-Function Change Induced by Adsorption of Halogens on Cu(111)

(2013) Tanglaw Roman et al.   PHYSICAL REVIEW LETTERS

Proton Defect Solvation and Dynamics in Aqueous Acid and Base

(2012) Seyit Kale et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Structure of water layers on hydrogen-covered Pt electrodes

(2012) Tanglaw Roman et al.   CATALYSIS TODAY

Revised self-consistent continuum solvation in electronic-structure calculations

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

Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials

(2012) Thomas A. Manz et al.   Journal of Chemical Theory and Computation

Dispersive interactions in water bilayers at metallic surfaces: A comparison of the PBE and RPBE functional including semiempirical dispersion corrections

(2012) Katrin Tonigold et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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 Molecular Dynamics at a Constant Electrode Potential

(2012) Nicéphore Bonnet et al.   PHYSICAL REVIEW LETTERS

The charged interface between Pt and water: First principles molecular dynamics simulations

(2012) Tamio Ikeshoji et al.   AIP Advances

Energetics during proton transfer process in hydrated zündel ion complex

(2011) Gulafroz Meraj et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Accurate and efficient algorithm for Bader charge integration

(2011) Min Yu et al.   JOURNAL OF CHEMICAL PHYSICS

Standard hydrogen electrode and potential of zero charge in density functional calculations

(2011) Vladimir Tripkovic et al.   PHYSICAL REVIEW B

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

Challenges in the first-principles description of reactions in electrocatalysis

(2010) Sebastian Schnur et al.   CATALYSIS TODAY

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials

(2010) Thomas A. Manz et al.   Journal of Chemical Theory and Computation

Structure and Energetics of Azobenzene on Ag(111): Benchmarking Semiempirical Dispersion Correction Approaches

(2010) G. Mercurio et al.   PHYSICAL REVIEW LETTERS

Electrochemical Hydrogen Adsorption and Absorption. Part 1: Under-potential Deposition of Hydrogen

(2010) Gregory Jerkiewicz   Electrocatalysis

The Role of Chemistry in the Energy Challenge

(2009) Robert Schlögl   ChemSusChem

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Properties of metal–water interfaces studied from first principles

(2009) Sebastian Schnur et al.   NEW JOURNAL OF PHYSICS

Structure Dynamics of the Proton in Liquid Water Probed with Terahertz Time-Domain Spectroscopy

(2009) K. J. Tielrooij et al.   PHYSICAL REVIEW LETTERS

Modeling the electrified solid–liquid interface

(2008) Jan Rossmeisl et al.   CHEMICAL PHYSICS LETTERS

Influence of water on elementary reaction steps in electrocatalysis

(2008) Yoshihiro Gohda et al.   FARADAY DISCUSSIONS

Structure of the water/platinum interface––a first principles simulation under bias potential

(2008) Minoru Otani et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS