Ab Initio Simulations of Water/Metal Interfaces

Modeling electrified metal/water interfaces from ab initio molecular dynamics: Structure and Helmholtz capacitance

(2021) Jia-Bo Le et al.   Current Opinion in Electrochemistry

Grand-canonical approaches to understand structures and processes at electrochemical interfaces from an atomistic perspective

(2021) Axel Groß   Current Opinion in Electrochemistry

Thermodynamic Cyclic Voltammograms Based on Ab Initio Calculations: Ag(111) in Halide-Containing Solutions

(2021) Nicolas G. Hörmann et al.   Journal of Chemical Theory and Computation

Establishment of the Potential of Zero Charge of Metals in Aqueous Solutions: Different Faces of Water Revealed by Ab Initio Molecular Dynamics Simulations

(2021) Peng Li et al.   Journal of Physical Chemistry C

Impact of Water Coadsorption on the Electrode Potential of H-Pt(1 1 1)-Liquid Water Interfaces

(2021) Sudarsan Surendralal et al.   PHYSICAL REVIEW LETTERS

The Dynamic Nature of CO Adlayers on Pt(111) Electrodes

(2020) Jie Wei et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A First-Principles Study of the Adsorption of H2O on Ru- and Mo-Alloyed Pt(111) Surfaces

(2020) Wahyu Tri Cahyanto et al.   JOURNAL OF ELECTRONIC MATERIALS

Solvation at metal/water interfaces: An ab initio molecular dynamics benchmark of common computational approaches

(2020) Hendrik H. Heenen et al.   JOURNAL OF CHEMICAL PHYSICS

Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study

(2020) Gabriel Bramley et al.   Journal of Chemical Theory and Computation

Nuclear Quantum Effects from the Analysis of Smoothed Trajectories: Pilot Study for Water

(2020) Dénes Berta et al.   Journal of Chemical Theory and Computation

Coupling Surface Coverage and Electrostatic Effects on the Interfacial Adlayer–Water Structure of Hydrogenated Single-Crystal Platinum Electrodes

(2020) Rasmus Kronberg et al.   Journal of Physical Chemistry C

Ionization of Water as an Effect of Quantum Delocalization at Aqueous Electrode Interfaces

(2020) Jinggang Lan et al.   Journal of Physical Chemistry Letters

The electrochemical interface in first-principles calculations

(2020) Kathleen Schwarz et al.   SURFACE SCIENCE REPORTS

Origins of fast diffusion of water dimers on surfaces

(2020) Wei Fang et al.   Nature Communications

Supercritical Water is not Hydrogen Bonded

(2020) Philipp Schienbein et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Water adlayers on noble metal surfaces: Insights from energy decomposition analysis

(2020) Paul Clabaut et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring the Structure–Activity Relationship on Platinum Nanoparticles

(2020) Laura Braunwarth et al.   TOPICS IN CATALYSIS

Sulfate, Bisulfate, and Hydrogen Co-adsorption on Pt(111) and Au(111) in an Electrochemical Environment

(2020) Florian Gossenberger et al.   Frontiers in Chemistry

The anomalies and criticality of liquid water

(2020) Rui Shi et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Modeling Hydrogen Evolution Reaction Kinetics through Explicit Water–Metal Interfaces

(2020) Michael T. Tang et al.   Journal of Physical Chemistry C

Machine Learning in Computational Surface Science and Catalysis: Case Studies on Water and Metal–Oxide Interfaces

(2020) Xiaoke Li et al.   Frontiers in Chemistry

Grand canonical simulations of electrochemical interfaces in implicit solvation models

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

Toward an Atomic-Scale Understanding of Electrochemical Interface Structure and Dynamics

(2019) Olaf M. Magnussen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Improved DFT Adsorption Energies with Semiempirical Dispersion Corrections

(2019) David Mahlberg et al.   Journal of Chemical Theory and Computation

In situ probing electrified interfacial water structures at atomically flat surfaces

(2019) Chao-Yu Li et al.   NATURE MATERIALS

Double Layer of Pt(111)-Aqueous Electrolyte Interface: Potential of Zero Charge and Anomalous Gouy-Chapman Screening

(2019) Kasinath Ojha et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Implicit self-consistent electrolyte model in plane-wave density-functional theory

(2019) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Simulations of the Oxidation and Degradation of Platinum Electrocatalysts

(2019) Björn Kirchhoff et al.   Small

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

Controlled-Potential Simulation of Elementary Electrochemical Reactions: Proton Discharge on Metal Surfaces

(2018) Georg Kastlunger et al.   Journal of Physical Chemistry C

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

Bias-dependent local structure of water molecules at a metallic interface

(2018) Luana S. Pedroza et al.   Chemical Science

A Comprehensive Review on Controlling Surface Composition of Pt-Based Bimetallic Electrocatalysts

(2018) Bin-Wei Zhang et al.   Advanced Energy Materials

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

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

OH formation and H2 adsorption at the liquid water–Pt(111) interface

(2018) Henrik H. Kristoffersen et al.   Chemical Science

Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer

(2018) Leanne D. Chen et al.   Nature Communications

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

Reaction energetics of hydrogen on Si(100) surface: A periodic many-electron theory study

(2018) Theodoros Tsatsoulis et al.   JOURNAL OF CHEMICAL PHYSICS

Continuum models of the electrochemical diffuse layer in electronic-structure calculations

(2018) Francesco Nattino et al.   JOURNAL OF CHEMICAL PHYSICS

First-Principles Simulations of an Aqueous CO/Pt(111) Interface

(2018) Jinggang Lan et al.   Journal of Physical Chemistry C

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

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

Potential- and Rate-Determining Step for Oxygen Reduction on Pt(111)

(2017) Vladimir Tripkovic et al.   Journal of Physical Chemistry C

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

Ab initio theory and modeling of water

(2017) Mohan Chen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Combining theory and experiment in electrocatalysis: Insights into materials design

(2017) Zhi Wei Seh et al.   SCIENCE

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

(2017) Sung Sakong et al.   Electrocatalysis

Dispersion-Corrected Mean-Field Electronic Structure Methods

(2016) Stefan Grimme et al.   CHEMICAL REVIEWS

Water—The Most Anomalous Liquid

(2016) Lars Gunnar Moody Pettersson et al.   CHEMICAL REVIEWS

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

(2016) Michele Ceriotti et al.   CHEMICAL REVIEWS

Water at Interfaces

(2016) Olle Björneholm et al.   CHEMICAL REVIEWS

Discovery and Optimization of Materials Using Evolutionary Approaches

(2016) Tu C. Le 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

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

From single molecules to water networks: Dynamics of water adsorption on Pt(111)

(2016) Maryam Naderian et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: How good is DFT for water?

(2016) Michael J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Polymorphism of Water in Two Dimensions

(2016) Tanglaw Roman 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

Enhanced Configurational Entropy in High-Density Nanoconfined Bilayer Ice

(2016) Fabiano Corsetti et al.   PHYSICAL REVIEW LETTERS

Two Dimensional Ice from First Principles: Structures and Phase Transitions

(2016) Ji Chen et al.   PHYSICAL REVIEW LETTERS

How van der Waals interactions determine the unique properties of water

(2016) Tobias Morawietz et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Water adsorption on bimetallic PtRu/Pt(111) surface alloys

(2016) Julia M. Fischer et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

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

(2016) Sung Sakong et al.   ACS Catalysis

First-principles study of the structure of water layers on flat and stepped Pb electrodes

(2016) Xiaohang Lin et al.   Beilstein Journal of Nanotechnology

Structural and configurational properties of nanoconfined monolayer ice from first principles

(2016) Fabiano Corsetti et al.   Scientific Reports

Towards the understanding of the interfacial pH scale at Pt(1 1 1) electrodes

(2015) Rubén Rizo et al.   ELECTROCHIMICA ACTA

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

(2015) Giacomo Miceli et al.   JOURNAL OF CHEMICAL PHYSICS

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

Local order of liquid water at metallic electrode surfaces

(2015) Luana S. Pedroza et al.   JOURNAL OF CHEMICAL PHYSICS

Square ice in a graphene sandwich

(2015) Alan K. Soper   NATURE

The observation of square ice in graphene questioned

(2015) Wu Zhou et al.   NATURE

Square ice in graphene nanocapillaries

(2015) G. Algara-Siller et al.   NATURE

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Electrolyte effects in a model of proton discharge on charged electrodes

(2015) Johannes Wiebe et al.   SURFACE SCIENCE

Equilibrium coverage of halides on metal electrodes

(2015) Florian Gossenberger et al.   SURFACE SCIENCE

Aqueous proton transfer across single-layer graphene

(2015) Jennifer L. Achtyl et al.   Nature Communications

Electrochemical Formation of Reactive Oxygen Species at Pt (111)—A Density Functional Theory Study

(2015) Mohammad J. Eslamibidgoli et al.   ACS Catalysis

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

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

Density functional theory study of adsorption of H2O, H, O, and OH on stepped platinum surfaces

(2014) Manuel J. Kolb et al.   JOURNAL OF CHEMICAL PHYSICS

Dispersion corrected RPBE studies of liquid water

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

Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models

(2014) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear Quantum Effects in Water: A Multiscale Study

(2014) Sebastian Fritsch et al.   Journal of Chemical Theory and Computation

Density Functional Theory Study of the Water Dissociation on Platinum Surfaces: General Trends

(2014) José L. C. Fajín et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Interaction of Water Molecule with Au(111) and Au(110) Surfaces under the Influence of an External Electric Field

(2014) Ahmed Huzayyin et al.   Journal of Physical Chemistry C

First-Principles Study of Phenol Hydrogenation on Pt and Ni Catalysts in Aqueous Phase

(2014) Yeohoon Yoon et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Beyond the volcano limitations in electrocatalysis – oxygen evolution reaction

(2014) Niels Bendtsen Halck et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electrostatics of solvated systems in periodic boundary conditions

(2014) Oliviero Andreussi et al.   PHYSICAL REVIEW B

Probing the temperature dependence of proton transfer to charged platinum electrodes by reactive molecular dynamics trajectory studies

(2013) Wolfgang Schmickler et al.   ELECTROCHIMICA ACTA

The role of van der Waals forces in water adsorption on metals

(2013) Javier Carrasco et al.   JOURNAL OF CHEMICAL PHYSICS

A Density-Functional Theory-Based Neural Network Potential for Water Clusters Including van der Waals Corrections

(2013) Tobias Morawietz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

pH in atomic scale simulations of electrochemical interfaces

(2013) Jan Rossmeisl et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Zero charge potentials of platinum metals and electron work functions (Review)

(2013) O. A. Petrii   RUSSIAN JOURNAL OF ELECTROCHEMISTRY

Copper(110) surface in thermodynamic equilibrium with water vapor studied from first principles

(2013) Amirreza Baghbanpourasl et al.   SURFACE SCIENCE

Structure of water layers on hydrogen-covered Pt electrodes

(2012) Tanglaw Roman et al.   CATALYSIS TODAY

First-principles computational electrochemistry: Achievements and challenges

(2012) Federico Calle-Vallejo et al.   ELECTROCHIMICA ACTA

Structural optimization of molecular clusters with density functional theory combined with basin hopping

(2012) Hainam Do et al.   JOURNAL OF CHEMICAL PHYSICS

A computationally efficacious free-energy functional for studies of inhomogeneous liquid water

(2012) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Revised self-consistent continuum solvation in electronic-structure calculations

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

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

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

(2012) I-Chun Lin 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

A molecular perspective of water at metal interfaces

(2012) Javier Carrasco et al.   NATURE MATERIALS

Alignment of electronic energy levels at electrochemical interfaces

(2012) Jun Cheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab initio study of the electrochemical H2SO4/Pt(111) interface

(2012) Aleix Comas-Vives et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Electron energy loss spectroscopy of the vibration modes of water on Ag(100) and Ag(115) surfaces and comparison to Au(100), Au(111) and Au(115)

(2012) Harald Ibach   SURFACE SCIENCE

Modeling proton transfer to charged silver electrodes

(2011) F. Wilhelm et al.   ELECTROCHIMICA ACTA

Van der Waals effects inab initiowater at ambient and supercritical conditions

(2011) Romain Jonchiere et al.   JOURNAL OF CHEMICAL PHYSICS

Density, structure, and dynamics of water: The effect of van der Waals interactions

(2011) Jue Wang et al.   JOURNAL OF CHEMICAL PHYSICS

DFT Studies of the Interactions of a Graphene Layer with Small Water Aggregates

(2011) R. R. Q. Freitas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like

(2011) Andreas Møgelhøj et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Entropy of Liquid Water from Ab Initio Molecular Dynamics

(2011) Cui Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Energy of Adsorbed Hydroxyl on Pt(111) by Microcalorimetry

(2011) Wanda Lew et al.   Journal of Physical Chemistry C

To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metals

(2011) Javier Carrasco et al.   PHYSICAL REVIEW LETTERS

c(2×2)Water-Hydroxyl Layer on Cu(110): A Wetting Layer Stabilized by Bjerrum Defects

(2011) Matthew Forster et al.   PHYSICAL REVIEW LETTERS

First-principles study of the water structure on flat and stepped gold surfaces

(2011) Xiaohang Lin et al.   SURFACE SCIENCE

Water-hydroxyl phases on an open metal surface: breaking the ice rules

(2011) Matthew Forster et al.   Chemical Science

Challenges in the first-principles description of reactions in electrocatalysis

(2010) Sebastian Schnur et al.   CATALYSIS TODAY

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

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

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

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

Elucidation of the Chemical Nature of Adsorbed Species for Pt(111) in H2SO4Solutions by Thermodynamic Analysis

(2010) Nuria Garcia-Araez et al.   LANGMUIR

A density-functional theory study of electrochemical adsorption of sulfuric acid anions on Pt(111)

(2010) Juan A. Santana et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Signatures of nonadiabaticO2dissociation at Al(111): First-principles fewest-switches study

(2010) Christian Carbogno et al.   PHYSICAL REVIEW B

Adsorption of water monomer and clusters on platinum(111) terrace and related steps and kinks

(2010) Líney Árnadóttir et al.   SURFACE SCIENCE

Density functional for van der Waals forces accounts for hydrogen bond in benchmark set of water hexamers

(2009) André K. Kelkkanen et al.   JOURNAL OF CHEMICAL PHYSICS

Interfacial water: A first principles molecular dynamics study of a nanoscale water film on salt

(2009) Li-Min Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces

(2009) Javier Carrasco et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Competing quantum effects in the dynamics of a flexible water model

(2009) Scott Habershon et al.   JOURNAL OF CHEMICAL PHYSICS

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

(2009) Jochen Schmidt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Importance of van der Waals Interactions in Liquid Water

(2009) I-Chun Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Tailoring the reactivity of bimetallic overlayer and surface alloy systems

(2009) Axel Groß   JOURNAL OF PHYSICS-CONDENSED MATTER

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez et al.   PHYSICAL REVIEW LETTERS

Vibration spectroscopy of water on stepped gold surfaces

(2009) Harald Ibach   SURFACE SCIENCE

Water adsorption and the wetting of metal surfaces

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

Molecular structure at electrode/electrolyte solution interfaces related to electrocatalysis

(2008) Hidenori Noguchi et al.   FARADAY DISCUSSIONS

Influence of water on elementary reaction steps in electrocatalysis

(2008) Yoshihiro Gohda et al.   FARADAY DISCUSSIONS

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

(2008) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

Structure of Water at the Electrified Platinum−Water Interface:  A Study by Surface-Enhanced Infrared Absorption Spectroscopy

(2008) Masatoshi Osawa et al.   Journal of Physical Chemistry C

A Model for Proton Transfer to Metal Electrodes

(2008) Florian Wilhelm et al.   Journal of Physical Chemistry C

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

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

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

Surface Pourbaix diagrams and oxygen reduction activity of Pt, Ag and Ni(111) surfaces studied by DFT

(2008) Heine A. Hansen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-principles study of water on copper and noble metal (110) surfaces

(2008) Jun Ren et al.   PHYSICAL REVIEW B

Nuclear Quantum Effects in Water

(2008) Joseph A. Morrone et al.   PHYSICAL REVIEW LETTERS