相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。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)
Adsorption of Water Dimer on Platinum(111): Identification of the -OH•••Pt Hydrogen Bond
Kenta Motobayashi et al.
ACS NANO (2014)
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
Kiran Mathew et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Dispersion corrected RPBE studies of liquid water
Katrin Forster-Tonigold et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal-Water Interfaces
Muhammad Faheem 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)
Toward the Microscopic Identification of Anions and Cations at the Ionic Liquid I Ag(111) Interface: A Combined Experimental and Theoretical Investigation
Florian Buchner et al.
ACS NANO (2013)
Structure of water layers on hydrogen-covered Pt electrodes
Tanglaw Roman et al.
CATALYSIS TODAY (2013)
Solvated protons in density functional theory-A few examples
P. Quaino et al.
ELECTROCHIMICA ACTA (2013)
The importance of nonlinear fluid response in joint density-functional theory studies of battery systems
Deniz Gunceler et al.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2013)
Accuracy of exchange-correlation functionals and effect of solvation on the surface energy of copper
Matthew Fishman et al.
PHYSICAL REVIEW B (2013)
First-principles computational electrochemistry: Achievements and challenges
Federico Calle-Vallejo et al.
ELECTROCHIMICA ACTA (2012)
A computationally efficacious free-energy functional for studies of inhomogeneous liquid water
Ravishankar Sundararaman et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Revised self-consistent continuum solvation in electronic-structure calculations
Oliviero Andreussi et al.
JOURNAL OF CHEMICAL PHYSICS (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)
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
Jess Wellendorff et al.
PHYSICAL REVIEW B (2012)
Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge
Kendra Letchworth-Weaver et al.
PHYSICAL REVIEW B (2012)
Hydrogen adsorption, absorption and diffusion on and in transition metal surfaces: A DFT study
Peter Ferrin et al.
SURFACE SCIENCE (2012)
Challenges in the first-principles description of reactions in electrocatalysis
Sebastian Schnur et al.
CATALYSIS TODAY (2011)
Energy of Molecularly Adsorbed Water on Clean Pt(111) and Pt(111) with Coadsorbed Oxygen by Calorimetry
Wanda Lew et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Standard hydrogen electrode and potential of zero charge in density functional calculations
Vladimir Tripkovic et al.
PHYSICAL REVIEW B (2011)
Van der Waals density functionals applied to solids
Jiri Klimes et al.
PHYSICAL REVIEW B (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)
Classical Density-Functional Theory of Inhomogeneous Water Including Explicit Molecular Structure and Nonlinear Dielectric Response
Johannes Lischner et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
Absolute Potential of the Standard Hydrogen Electrode and the Problem of Interconversion of Potentials in Different Solvents
Abdirisak A. Isse et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
Chemical accuracy for the van der Waals density functional
Jiri Klimes et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2010)
Selective catalysts for the hydrogen oxidation and oxygen reduction reactions by patterning of platinum with calix[4]arene molecules
Bostjan Genorio et al.
NATURE MATERIALS (2010)
Structure and Energetics of Azobenzene on Ag(111): Benchmarking Semiempirical Dispersion Correction Approaches
G. Mercurio et al.
PHYSICAL REVIEW LETTERS (2010)
Interfacial water: A first principles molecular dynamics study of a nanoscale water film on salt
Li-Min Liu et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Towards the computational design of solid catalysts
J. K. Norskov et al.
NATURE CHEMISTRY (2009)
Properties of metal-water interfaces studied from first principles
Sebastian Schnur et al.
NEW JOURNAL OF PHYSICS (2009)
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
Alexandre Tkatchenko et al.
PHYSICAL REVIEW LETTERS (2009)
Water adsorption and the wetting of metal surfaces
A. Hodgson et al.
SURFACE SCIENCE REPORTS (2009)
Modeling the electrified solid-liquid interface
Jan Rossmeisl et al.
CHEMICAL PHYSICS LETTERS (2008)
Absolute standard hydrogen electrode potential measured by reduction of aqueous nanodrops in the gas phase
William A. Donald et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory
Judith Harl et al.
PHYSICAL REVIEW B (2008)
Joint density-functional theory for electronic structure of solvated systems
S. A. Petrosyan et al.
PHYSICAL REVIEW B (2007)
Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode
Egill Skulason et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Estimations of electric field effects on the oxygen reduction reaction based on the density functional theory
G. S. Karlberg et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (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)
Proton transfer 200 years after von Grotthuss: Insights from ab initio simulations
Dominik Marx
CHEMPHYSCHEM (2006)
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
P Jurecka et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Hydrogen adsorption energies on bimetallic systems at the solid-vacuum overlayer and the solid-liquid interface
A Roudgar et al.
SURFACE SCIENCE (2005)
Joint density-functional theory:: Ab initio study of Cr2O3 surface chemistry in solution
SA Petrosyan et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Water bilayer on the Pd/Au(111) overlayer system: Coadsorption and electric field effects
A Roudgar et al.
CHEMICAL PHYSICS LETTERS (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)
Network equilibration and first-principles liquid water
MV Fernández-Serra et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Origin of the overpotential for oxygen reduction at a fuel-cell cathode
JK Norskov et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Van der Waals density functional for general geometries -: art. no. 246401
M Dion et al.
PHYSICAL REVIEW LETTERS (2004)
Water adsorption on metal surfaces: A general picture from density functional theory studies
S Meng et al.
PHYSICAL REVIEW B (2004)
First-principles molecular dynamics simulations in a continuum solvent
JL Fattebert et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2003)
Structure and bonding of water on Pt(111)
H Ogasawara et al.
PHYSICAL REVIEW LETTERS (2002)
Density functional theory for efficient ab initio molecular dynamics simulations in solution
JL Fattebert et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)
Energetics and vibrational states for hydrogen on Pt(111) -: art. no. 136101
SC Badescu et al.
PHYSICAL REVIEW LETTERS (2002)
Recent developments in models for the inter-face between a metal and an aqueous solution
R Guidelli et al.
ELECTROCHIMICA ACTA (2000)
分享论文
