The nanoscale structure of the Pt-water double layer under bias revealed

Molecular origin of negative component of Helmholtz capacitance at electrified Pt(111)/water interface

(2020) Jia-Bo Le et al.   Science Advances

Grand canonical simulations of electrochemical interfaces in implicit solvation models

(2019) Nicolas G. Hörmann et al.   JOURNAL OF CHEMICAL PHYSICS

Special Topic on Interfacial Electrochemistry and Photo(electro)catalysis

(2019) Tianquan Lian et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical insight into the vibrational spectra of metal–water interfaces from density functional theory based molecular dynamics

(2018) Jiabo Le et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-Principles Approach to Model Electrochemical Reactions: Understanding the Fundamental Mechanisms behind Mg Corrosion

(2018) Sudarsan Surendralal et al.   PHYSICAL REVIEW LETTERS

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

(2018) Sung Sakong et al.   JOURNAL OF CHEMICAL PHYSICS

First-Principles Modeling in Heterogeneous Electrocatalysis

(2018) Dominic Alfonso et al.   Catalysts

Electrode potential from density functional theory calculations combined with implicit solvation theory

(2018) Jun Haruyama et al.   PHYSICAL REVIEW MATERIALS

Finite electric displacement simulations of polar ionic solid-electrolyte interfaces: Application to NaCl(111)/aqueous NaCl solution

(2018) Thomas Sayer et al.   JOURNAL OF CHEMICAL PHYSICS

Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and electrode potentials

(2018) Marko M. Melander et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme

(2018) Christoph Hille et al.   JOURNAL OF CHEMICAL PHYSICS

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

(2017) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Sum Frequency Generation Spectra from Velocity–Velocity Correlation Functions

(2017) Rémi Khatib et al.   Journal of Physical Chemistry Letters

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

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

(2016) Florian Gossenberger et al.   ELECTROCHIMICA ACTA

pH in Grand Canonical Statistics of an Electrochemical Interface

(2016) Martin Hangaard Hansen 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

Water orientation and hydrogen-bond structure at the fluorite/water interface

(2016) Rémi Khatib et al.   Scientific Reports

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

Electrochemical Barriers Made Simple

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

Towards first principles modeling of electrochemical electrode–electrolyte interfaces

(2015) Malte Nielsen et al.   SURFACE SCIENCE

Water as a Promoter and Catalyst for Dioxygen Electrochemistry in Aqueous and Organic Media

(2015) Jakub Staszak-Jirkovský et al.   ACS Catalysis

Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics

(2014) Jun Cheng et al.   ACCOUNTS OF CHEMICAL RESEARCH

Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces

(2014) Wei Liu et al.   ACCOUNTS OF CHEMICAL RESEARCH

Electrostatics of solvated systems in periodic boundary conditions

(2014) Oliviero Andreussi et al.   PHYSICAL REVIEW B

Extending the Concept of Defect Chemistry from Semiconductor Physics to Electrochemistry

(2014) Mira Todorova et al.   Physical Review Applied

Solvated protons in density functional theory—A few examples

(2013) P. Quaino et al.   ELECTROCHIMICA ACTA

Structure of water layers on hydrogen-covered Pt electrodes

(2012) Tanglaw Roman et al.   CATALYSIS TODAY

Unweaving the rainbow: a review of the relationship between single-walled carbon nanotube molecular structures and their chemical reactivity

(2012) Stephen A. Hodge et al.   CHEMICAL SOCIETY REVIEWS

On the Role of Fresnel Factors in Sum-Frequency Generation Spectroscopy of Metal–Water and Metal-Oxide–Water Interfaces

(2012) Ellen H. G. Backus et al.   Journal of Physical Chemistry C

A molecular perspective of water at metal interfaces

(2012) Javier Carrasco et al.   NATURE MATERIALS

The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode

(2011) Francesca Costanzo et al.   JOURNAL OF CHEMICAL PHYSICS

Enhancing Hydrogen Evolution Activity in Water Splitting by Tailoring Li+-Ni(OH)2-Pt Interfaces

(2011) R. Subbaraman et al.   SCIENCE

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

Pentagons and Heptagons in the First Water Layer on Pt(111)

(2010) S. Nie et al.   PHYSICAL REVIEW LETTERS

Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics

(2009) Jun Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

A one-dimensional ice structure built from pentagons

(2009) Javier Carrasco et al.   NATURE MATERIALS

Properties of metal–water interfaces studied from first principles

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

Water adsorption and the wetting of metal surfaces

(2009) A. Hodgson et al.   SURFACE SCIENCE REPORTS

Modeling the electrified solid–liquid interface

(2008) Jan Rossmeisl et al.   CHEMICAL PHYSICS LETTERS

GolP: An atomistic force-field to describe the interaction of proteins with Au(111) surfaces in water

(2008) F. Iori et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Accurate Simulation of Surfaces and Interfaces of Face-Centered Cubic Metals Using 12−6 and 9−6 Lennard-Jones Potentials

(2008) Hendrik Heinz et al.   Journal of Physical Chemistry C

Water Confined in Nanotubes and between Graphene Sheets:  A First Principle Study

(2008) Giancarlo Cicero et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS