Related references
Note: Only part of the references are listed.Dispersion-Corrected Mean-Field Electronic Structure Methods
Stefan Grimme et al.
CHEMICAL REVIEWS (2016)
Perspective: How good is DFT for water?
Michael J. Gillan et al.
JOURNAL OF CHEMICAL PHYSICS (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)
Local order of liquid water at metallic electrode surfaces
Luana S. Pedroza 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)
The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
Robert A. DiStasio et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Quantum fluctuations and isotope effects in ab initio descriptions of water
Lu Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Dispersion corrected RPBE studies of liquid water
Katrin Forster-Tonigold et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Nuclear Quantum Effects in Water: A Multiscale Study
Sebastian Fritsch et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Water Structures at Metal Electrodes Studied by Ab Initio Molecular Dynamics Simulations
Axel Gross et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2014)
Change of the work function of platinum electrodes induced by halide adsorption
Florian Gossenberger et al.
BEILSTEIN JOURNAL OF NANOTECHNOLOGY (2014)
Structure of water layers on hydrogen-covered Pt electrodes
Tanglaw Roman et al.
CATALYSIS TODAY (2013)
Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range
Lawrie B. Skinner et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures
Biswajit Santra et al.
JOURNAL OF CHEMICAL PHYSICS (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)
Zero charge potentials of platinum metals and electron work functions (Review)
O. A. Petrii
RUSSIAN JOURNAL OF ELECTROCHEMISTRY (2013)
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
Jiri Klimes et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
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
I-Chun Lin 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)
A molecular perspective of water at metal interfaces
Javier Carrasco et al.
NATURE MATERIALS (2012)
Dispersion Interactions and Vibrational Effects in Ice as a Function of Pressure: A First Principles Study
Eamonn D. Murray et al.
PHYSICAL REVIEW LETTERS (2012)
First-principles study of the water structure on flat and stepped gold surfaces
Xiaohang Lin et al.
SURFACE SCIENCE (2012)
Challenges in the first-principles description of reactions in electrocatalysis
Sebastian Schnur et al.
CATALYSIS TODAY (2011)
Density, structure, and dynamics of water: The effect of van der Waals interactions
Jue Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals
Cui Zhang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals
Cui Zhang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections
Berhane Temelso et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Standard hydrogen electrode and potential of zero charge in density functional calculations
Vladimir Tripkovic et al.
PHYSICAL REVIEW B (2011)
To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metals
Javier Carrasco et al.
PHYSICAL REVIEW LETTERS (2011)
Density functional theory with London dispersion corrections
Stefan Grimme
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)
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)
Structure and Energetics of Azobenzene on Ag(111): Benchmarking Semiempirical Dispersion Correction Approaches
G. Mercurio et al.
PHYSICAL REVIEW LETTERS (2010)
Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations
Biswajit Santra et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Competing quantum effects in the dynamics of a flexible water model
Scott Habershon et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Properties of metal-water interfaces studied from first principles
Sebastian Schnur et al.
NEW JOURNAL OF PHYSICS (2009)
Water adsorption and the wetting of metal surfaces
A. Hodgson et al.
SURFACE SCIENCE REPORTS (2009)
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
Biswajit Santra et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Nuclear quantum effects in water
Joseph A. Morrone et al.
PHYSICAL REVIEW LETTERS (2008)
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit
Biswajit Santra et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Why does the B3LYP hybrid functional fail for metals?
Joachim Paier et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Charge control of the water monolayer/Pd interface
J.-S. Filhol et al.
CHEMICAL PHYSICS LETTERS (2007)
Density functional theory simulations of water-metal interfaces: waltzing waters, a novel 2D ice phase, and more
A. Michaelides
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING (2006)
Water bilayer on the Pd/Au(111) overlayer system: Coadsorption and electric field effects
A Roudgar et al.
CHEMICAL PHYSICS LETTERS (2005)
Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics
PHL Sit et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water
J VandeVondele et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
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)
Towards an assessment of the accuracy of density functional theory for first principles simulations of water
JC Grossman et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Energetics of hydrogen bond network rearrangements in liquid water
JD Smith et al.
SCIENCE (2004)
Hydrogen bonding in water
B Chen et al.
PHYSICAL REVIEW LETTERS (2003)
Coulostatic potential transients induced by laser heating of a Pt(111) single-crystal electrode in aqueous acid solutions. Rate of hydrogen adsorption and potential of maximum entropy
V Climent et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2002)
Double layer capacitance of Pt(111) single crystal electrodes
T Pajkossy et al.
ELECTROCHIMICA ACTA (2001)
Recent developments in models for the inter-face between a metal and an aqueous solution
R Guidelli et al.
ELECTROCHIMICA ACTA (2000)
Share Paper
