Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit.
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Ab initio H2O in realistic hydrophilic confinement.Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding methodProbing the structural and dynamical properties of liquid water with models including non-local electron correlation.Anharmonic exciton dynamics and energy dissipation in liquid water from two-dimensional infrared spectroscopy.Anomalous water diffusion in salt solutionsMicroscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies.On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.Spatial decomposition and assignment of infrared spectra of simple ions in water from mid-infrared to THz frequencies: Li(+)(aq) and F(-)(aq).Re-examining the properties of the aqueous vapor-liquid interface using dispersion corrected density functional theory.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.First-principles energetics of water clusters and ice: a many-body analysis.Hydrogen bond dynamics in heavy water studied with quantum dynamical simulations.Why are ionic liquid ions mainly associated in water? A Car-Parrinello study of 1-ethyl-3-methyl-imidazolium chloride water mixture.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.Analyzing the errors of DFT approximations for compressed water systems.Cation solvation with quantum chemical effects modeled by a size-consistent multi-partitioning quantum mechanics/molecular mechanics method.Reaction Mechanism for Direct Proton Transfer from Carbonic Acid to a Strong Base in Aqueous Solution I: Acid and Base Coordinate and Charge Dynamics.Effects of dispersion interactions on the structure, polarity, and dynamics of liquid-vapor interface of an aqueous NaCl solution: Results of first principles simulations at room temperature.Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections.Depolarization of water in protic ionic liquids.A first principles molecular dynamics study of lithium atom solvation in binary liquid mixture of water and ammonia: structural, electronic, and dynamical properties.Constant pressure ab initio molecular dynamics with discrete variable representation basis sets.Structure and dynamics of the protic ionic liquid monomethylammonium nitrate ([CH3NH3][NO3]) from ab initio molecular dynamics simulations.Efficient solution of Poisson's equation using discrete variable representation basis sets for Car-Parrinello ab initio molecular dynamics simulations with cluster boundary conditions.Toward ab initio molecular dynamics modeling for sum-frequency generation spectra; an efficient algorithm based on surface-specific velocity-velocity correlation function.Universal tight binding model for chemical reactions in solution and at surfaces. II. Water.A tight binding model for water.The vibrational proton potential in bulk liquid water and ice.Hydrogen-bond structure dynamics in bulk water: insights from ab initio simulations with coupled cluster theory.Nuclear quantum effects of light and heavy water studied by all-electron first principles path integral simulations.Ultrafast phosphate hydration dynamics in bulk H2O.Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: the importance of monomer deformations.Reversible geminate recombination of hydrogen-bonded water molecule pair.Investigation of Nonlinear Output-Input Microwave Power of DMSO-Ethanol Mixture by Molecular Dynamics Simulation.Can a Century Old Experiment Reveal Hidden Properties of Water?Prediction of the Temperature-Dependent Thermal Conductivity and Shear Viscosity for Rigid Water ModelsMolecular dynamics simulation for infrared spectroscopy with intramolecular forces from electronic properties of on-the-fly quantum chemical calculationsProton transfer and polarity changes in ionic liquid–water mixtures: a perspective on hydrogen bonds from ab initio molecular dynamics at the example of 1-ethyl-3-methylimidazolium acetate–water mixtures—Part 1
P2860
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P2860
Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit.
description
2007 nî lūn-bûn
@nan
2007年の論文
@ja
2007年学术文章
@wuu
2007年学术文章
@zh
2007年学术文章
@zh-cn
2007年学术文章
@zh-hans
2007年学术文章
@zh-my
2007年学术文章
@zh-sg
2007年學術文章
@yue
2007年學術文章
@zh-hant
name
Dynamical properties of liquid ...... the complete basis set limit.
@en
Dynamical properties of liquid ...... the complete basis set limit.
@nl
type
label
Dynamical properties of liquid ...... the complete basis set limit.
@en
Dynamical properties of liquid ...... the complete basis set limit.
@nl
prefLabel
Dynamical properties of liquid ...... the complete basis set limit.
@en
Dynamical properties of liquid ...... the complete basis set limit.
@nl
P2860
P356
P1476
Dynamical properties of liquid ...... the complete basis set limit.
@en
P2093
Hee-Seung Lee
Mark E Tuckerman
P2860
P304
P356
10.1063/1.2718521
P407
P577
2007-04-01T00:00:00Z