Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like
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Comparison of x-ray absorption spectra between water and ice: new ice data with low pre-edge absorption cross-section.Structural and configurational properties of nanoconfined monolayer ice from first principlesDiversity at the Water-Metal Interface: Metal, Water Thickness, and Confinement Effects.Aqueous solutions: state of the art in ab initio molecular dynamics.On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.Triplet correlation functions in liquid water.First-principles energetics of water clusters and ice: a many-body analysis.Structural, elastic, and vibrational properties of layered titanium dichalcogenides: a van der Waals density functional study.Analyzing the errors of DFT approximations for compressed water systems.Computational investigation of structural and electronic properties of aqueous interfaces of GaN, ZnO, and a GaN/ZnO alloy.Water structure around hydrophobic amino acid side chain analogs using different water models.Modelling pH and potential in dynamic structures of the water/Pt(111) interface on the atomic scale.Mass density fluctuations in quantum and classical descriptions of liquid water.Assessment of density functional theory to calculate the phase transition pressure of ice.A classical density-functional theory for describing water interfaces.Requirements of first-principles calculations of X-ray absorption spectra of liquid water.Selective probing of the OH or OD stretch vibration in liquid water using resonant inelastic soft-x-ray scattering.Room temperature compressibility and diffusivity of liquid water from first principles
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P2860
Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like
description
im Dezember 2011 veröffentlichter wissenschaftlicher Artikel
@de
scientific article published on 01 August 2011
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wetenschappelijk artikel
@nl
наукова стаття, опублікована в грудні 2011
@uk
name
Ab Initio van der Waals Intera ...... trahedral to High-Density-Like
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Ab Initio van der Waals Intera ...... trahedral to High-Density-Like
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type
label
Ab Initio van der Waals Intera ...... trahedral to High-Density-Like
@en
Ab Initio van der Waals Intera ...... trahedral to High-Density-Like
@nl
prefLabel
Ab Initio van der Waals Intera ...... trahedral to High-Density-Like
@en
Ab Initio van der Waals Intera ...... trahedral to High-Density-Like
@nl
P2093
P50
P356
P1476
Ab initio van der waals intera ...... trahedral to high-density-like
@en
P2093
Andreas Møgelhøj
André K Kelkkanen
Bengt I Lundqvist
Jens Jørgen Mortensen
Jens K Nørskov
K Thor Wikfeldt
P304
14149-14160
P356
10.1021/JP2040345
P407
P577
2011-08-01T00:00:00Z