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

Water: A Tale of Two Liquids

(2016) Paola Gallo 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

Concentration-Dependent Proton Transfer Mechanisms in Aqueous NaOH Solutions: From Acceptor-Driven to Donor-Driven and Back

(2016) Matti Hellström et al.   Journal of Physical Chemistry Letters

Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link Between Experiments

(2016) Bingqing Cheng et al.   Journal of Physical Chemistry 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

Characterization of oxygenated species at water/Pt(111) interfaces from DFT energetics and XPS simulations

(2016) Zhenhua Zeng et al.   Nano Energy

Diversity at the Water–Metal Interface: Metal, Water Thickness, and Confinement Effects

(2016) Luca Bellarosa et al.   ACS Central Science

Constructing high-dimensional neural network potentials: A tutorial review

(2015) Jörg Behler   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

Probing the structural and dynamical properties of liquid water with models including non-local electron correlation

(2015) Mauro Del Ben 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

Water structure and solvation of osmolytes at high hydrostatic pressure: pure water and TMAO solutions at 10 kbar versus 1 bar

(2015) Sho Imoto et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Next generation interatomic potentials for condensed systems

(2014) Christopher Michael Handley et al.   EUROPEAN PHYSICAL JOURNAL B

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

Probing Hydrophilic Interface of Solid/Liquid-Water by Nanoultrasonics

(2014) Pierre-Adrien Mante et al.   Scientific Reports

Emerging electrochemical energy conversion and storage technologies

(2014) Sukhvinder P. S. Badwal et al.   Frontiers in Chemistry

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

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

Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach

(2013) Dorothea Golze et al.   Journal of Chemical Theory and Computation

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

Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic

(2013) David T. Limmer et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Molecular-Scale Imaging of Water Near Charged Surfaces

(2013) Michael Mehlhorn et al.   ChemElectroChem

Probing Liquid/Solid Interfaces at the Molecular Level

(2012) Francisco Zaera   CHEMICAL REVIEWS

A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges

(2012) Tobias Morawietz et al.   JOURNAL OF CHEMICAL PHYSICS

Construction of high-dimensional neural network potentials using environment-dependent atom pairs

(2012) K. V. Jovan Jose 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

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

Basic Theory of Surface Sum-Frequency Generation

(2012) Y. R. Shen   Journal of Physical Chemistry C

Competitive Anion/Water and Cation/Water Interactions at Electrified Copper/Electrolyte Interfaces Probed by in Situ X-ray Diffraction

(2012) Hubert Keller et al.   Journal of Physical Chemistry C

Probing the Structure of Salt Water under Confinement with First-Principles Molecular Dynamics and Theoretical X-ray Absorption Spectroscopy

(2012) Heather J. Kulik et al.   Journal of Physical Chemistry Letters

A molecular perspective of water at metal interfaces

(2012) Javier Carrasco et al.   NATURE MATERIALS

High-dimensional neural network potentials for metal surfaces: A prototype study for copper

(2012) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

First-principles molecular dynamics simulations of the H2O / Cu(111) interface

(2011) Roger Nadler et al.   JOURNAL OF MOLECULAR MODELING

Formation of a Chemisorbed Water-Hydroxyl Phase on Cu(110) Mediated by Surface Transport.

(2011) Laurent Guillemot et al.   Journal of Physical Chemistry C

Reversible redox reaction and water configuration on a positively charged platinum surface: first principles molecular dynamics simulation

(2011) Tamio Ikeshoji et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Challenges in the first-principles description of reactions in electrocatalysis

(2010) Sebastian Schnur et al.   CATALYSIS TODAY

Interpretation of high-resolution images of the best-bound wetting layers on Pt(111)

(2010) Peter J. Feibelman 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

Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases

(2010) Adri C. T. van Duin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Potential Energy Surfaces Fitted by Artificial Neural Networks

(2010) Chris M. Handley et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Behaviors of Monomer H2O on the Cu(111) Surface under Surface Charges

(2010) P. Zhang et al.   Journal of Physical Chemistry C

Ab Initio Study of Water Interaction with a Cu Surface†

(2010) A. B. Belonoshko et al.   LANGMUIR

Symmetric hydrogen bond in a water-hydroxyl complex on Cu(110)

(2010) T. Kumagai et al.   PHYSICAL REVIEW B

Molecular structure of theH2Owetting layer on Pt(111)

(2010) Sebastian Standop et al.   PHYSICAL REVIEW B

Interaction of water with a metal surface: Importance of van der Waals forces

(2010) Ikutaro Hamada et al.   PHYSICAL REVIEW B

Structure and dynamics of liquid water on rutileTiO2(110)

(2010) Li-Min Liu et al.   PHYSICAL REVIEW B

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

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

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Water distribution at solid/liquid interfaces visualized by frequency modulation atomic force microscopy

(2010) Takeshi Fukuma   SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS

Density Functional Theory Comparison of Water Dissociation Steps on Cu, Au, Ni, Pd, and Pt

(2009) Abhijit A. Phatak et al.   Journal of Physical Chemistry C

Pentagonal ice in chains

(2009) Peter J. Feibelman   NATURE MATERIALS

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

Assessing the performance of recent density functionals for bulk solids

(2009) Gábor I. Csonka et al.   PHYSICAL REVIEW B

Local Investigation of Femtosecond Laser Induced Dynamics of Water Nanoclusters on Cu(111)

(2009) Michael Mehlhorn et al.   PHYSICAL REVIEW LETTERS

Water adsorption and the wetting of metal surfaces

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

Water at an electrochemical interface—a simulation study

(2008) Adam P. Willard et al.   FARADAY DISCUSSIONS

On the Residence Time for Water in a Solute Hydration Shell: Application to Aqueous Halide Solutions

(2008) Damien Laage et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hydroxyl Chain Formation on the Cu(110) Surface: Watching Water Dissociation

(2008) Junseok Lee et al.   Journal of Physical Chemistry C

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

(2008) Jun Ren et al.   PHYSICAL REVIEW B

Structures of water at electrified interfaces: Microscopic understanding of electrode potential in electric double layers on electrode surfaces

(2008) M ITO   SURFACE SCIENCE REPORTS