van der Waals dispersion interactions in molecular materials: beyond pairwise additivity.
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Report on the sixth blind test of organic crystal structure prediction methods.Nanoscale π-π stacked molecules are bound by collective charge fluctuationsLattice thermal expansion and anisotropic displacements in urea, bromomalonic aldehyde, pentachloropyridine, and naphthalene.Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials.Aromatic molecules on low-index coinage metal surfaces: Many-body dispersion effects.Long-range interactions from the many-pair expansion: A different avenue to dispersion in DFT.Ab initio thermodynamic properties and their uncertainties for crystalline α-methanol.Dispersion interactions in silicon allotropes.Dissecting the concave-convex π-π interaction in corannulene and sumanene dimers: SAPT(DFT) analysis and performance of DFT dispersion-corrected methods.A theoretical study of complexes between fullerenes and concave receptors with interest in photovoltaics.Unifying Microscopic and Continuum Treatments of van der Waals and Casimir Interactions.Wavelike charge density fluctuations and van der Waals interactions at the nanoscale.Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions.Computational evaluation of metal pentazolate frameworks: inorganic analogues of azolate metal-organic frameworks.Modeling quantum nuclei with perturbed path integral molecular dynamics.Polyyne electronic and vibrational properties under environmental interactionsFaraday cage screening reveals intrinsic aspects of the van der Waals attractionFirst-principles modeling of molecular crystals: structures and stabilities, temperature and pressureWhat can molecular simulation do for global warming?Control and prediction of the organic solid state: a challenge to theory and experiment
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P2860
van der Waals dispersion interactions in molecular materials: beyond pairwise additivity.
description
2015 nî lūn-bûn
@nan
2015年の論文
@ja
2015年学术文章
@wuu
2015年学术文章
@zh-cn
2015年学术文章
@zh-hans
2015年学术文章
@zh-my
2015年学术文章
@zh-sg
2015年學術文章
@yue
2015年學術文章
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2015年學術文章
@zh-hant
name
van der Waals dispersion interactions in molecular materials: beyond pairwise additivity.
@en
type
label
van der Waals dispersion interactions in molecular materials: beyond pairwise additivity.
@en
prefLabel
van der Waals dispersion interactions in molecular materials: beyond pairwise additivity.
@en
P2860
P356
P1433
P1476
van der Waals dispersion interactions in molecular materials: beyond pairwise additivity.
@en
P2093
Alexandre Tkatchenko
P2860
P304
P356
10.1039/C5SC00410A
P577
2015-03-30T00:00:00Z