On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit.
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Can Ice-Like Structures Form on Non-Ice-Like Substrates? The Example of the K-feldspar MicroclineDFT study of the mechanism of the reaction of aminoguanidine with methylglyoxalNonstandard cages in the formation process of methane clathrate: stability, structure, and spectroscopic implications from first-principles.The random phase approximation applied to ice.Molecular orbital analysis of the hydrogen bonded water dimer.A generalized G-SFED continuum solvation free energy calculation model.Changes in water structure induced by the guanidinium cation and implications for protein denaturation.Toward transferable interatomic van der Waals interactions without electrons: the role of multipole electrostatics and many-body dispersion.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.A direct comparison of azide and nitrile vibrational probesDFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB).Combining ab initio quantum mechanics with a dipole-field model to describe acid dissociation reactions in water: first-principles free energy and entropy calculations.Band gap modulation of functionalized metal-organic frameworks.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.The water-benzene interaction: insight from electronic structure theories.Influence of single particle orbital sets and configuration selection on multideterminant wavefunctions in quantum Monte Carlo.Examination of the hydrogen-bonding networks in small water clusters (n = 2-5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis.Hydrogen bonding characterization in water and small molecules.Water aggregation and dissociation on the ZnO(101[combining macron]0) surface.On the PES for the interaction of an H atom with an H chemisorbate on a graphenic platelet.Hydrogen bonds and van der waals forces in ice at ambient and high pressures.Structure and vibrational spectra of small water clusters from first principles simulations.An electronic structure theory investigation of the physical chemistry of the intermolecular complexes of cyclopropenylidene with hydrogen halides.Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H(+)vs. Ac-Lys-Ala19 + H(+) and the current reach of DFT.Simulations of light induced processes in water based on ab initio path integrals molecular dynamics. I. Photoabsorption.On thin ice: surface order and disorder during pre-melting.Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: the importance of monomer deformations.Proton transport in barium stannate: classical, semi-classical and quantum regimes.Water clustering on nanostructured iron oxide films.Searching for the thermodynamic limit--a DFT study of the step-wise water oxidation of the bipyramidal Cu7 cluster.Understanding the role of ions and water molecules in the NaCl dissolution process.Resolving the Optical Spectrum of Water: Coordination and Electrostatic EffectsHydrogen bonding interactions between N,N-dimethylformamide and cysteine: DFT studies of structures, properties, and topologiesAcetone adsorption on ice investigated by X-ray spectroscopy and density functional theory
P2860
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P2860
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching 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
On the accuracy of density-fun ...... the complete basis set limit.
@en
On the accuracy of density-fun ...... the complete basis set limit.
@nl
type
label
On the accuracy of density-fun ...... the complete basis set limit.
@en
On the accuracy of density-fun ...... the complete basis set limit.
@nl
prefLabel
On the accuracy of density-fun ...... the complete basis set limit.
@en
On the accuracy of density-fun ...... the complete basis set limit.
@nl
P2860
P50
P356
P1476
On the accuracy of density-fun ...... the complete basis set limit.
@en
P2860
P304
P356
10.1063/1.2790009
P407
P577
2007-11-01T00:00:00Z