Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections.
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How van der Waals interactions determine the unique properties of waterMolecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based modelsProbing the structural and dynamical properties of liquid water with models including non-local electron correlation.Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies.Validation of Molecular Simulation: An Overview of Issues.On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.Energy benchmarks for water clusters and ice structures from an embedded many-body expansion.Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization.Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations.First-principles energetics of water clusters and ice: a many-body analysis.On the absolute thermodynamics of water from computer simulations: a comparison of first-principles molecular dynamics, reactive and empirical force fields.Ab initio molecular dynamics study of Se(iv) species in aqueous environment.Hydration structure of salt solutions from ab initio molecular dynamics.Role of van der Waals corrections in first principles simulations of alkali metal ions in aqueous solutions.Linking electronic and molecular structure: insight into aqueous chloride solvation.Analyzing the errors of DFT approximations for compressed water systems.Orientational order and dynamics of interfacial water near a hexagonal boron-nitride sheet: An ab initio molecular dynamics study.Mass density fluctuations in quantum and classical descriptions of liquid water.Ab initio calculation of the electronic absorption spectrum of liquid water.Universal tight binding model for chemical reactions in solution and at surfaces. II. Water.Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations.Nuclear quantum effects of light and heavy water studied by all-electron first principles path integral simulations.
P2860
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P2860
Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections.
description
2012 nî lūn-bûn
@nan
2012年の論文
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2012年学术文章
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2012年学术文章
@zh-cn
2012年学术文章
@zh-hans
2012年学术文章
@zh-my
2012年学术文章
@zh-sg
2012年學術文章
@yue
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2012年學術文章
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name
Ab initio molecular dynamics s ...... irical dispersion corrections.
@en
Ab initio molecular dynamics s ...... irical dispersion corrections.
@nl
type
label
Ab initio molecular dynamics s ...... irical dispersion corrections.
@en
Ab initio molecular dynamics s ...... irical dispersion corrections.
@nl
prefLabel
Ab initio molecular dynamics s ...... irical dispersion corrections.
@en
Ab initio molecular dynamics s ...... irical dispersion corrections.
@nl
P2093
P2860
P356
P1476
Ab initio molecular dynamics s ...... irical dispersion corrections.
@en
P2093
Mark E Tuckerman
Yanli Zhang
Zhonghua Ma
P2860
P304
P356
10.1063/1.4736712
P407
P577
2012-07-01T00:00:00Z