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Trapping gases in metal-organic frameworks with a selective surface molecular barrier layerInteratomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem.First-principles surface stress calculations and multiscale deformation analysis of a self-assembled monolayer adsorbed on a micro-cantilever.Power series expansion of the random phase approximation correlation energy: The role of the third- and higher-order contributions.Alkane adsorption in Na-exchanged chabazite: the influence of dispersion forces.Modelling the adsorption of short alkanes in protonated chabazite: The impact of dispersion forces and temperatureInsights into the spurious long-range nature of local r-dependent non-local exchange-correlation kernels.Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: dispersion, induction, and basis set superposition errorMulti-scale theoretical investigation of hydrogen storage in covalent organic frameworks.Grand challenges in quantum-classical modeling of molecule-surface interactions.On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.Sensitivity analysis and uncertainty calculation for dispersion corrected density functional theory.Influence of the van der Waals interaction in the dissociation dynamics of N2 on W(110) from first principles.noloco: An efficient implementation of van der Waals density functionals based on a Monte-Carlo integration technique.Structure and binding in crystals of cagelike molecules: hexamine and platonic hydrocarbons.Dispersion interactions in room-temperature ionic liquids: results from a non-empirical density functional.NMR study of small molecule adsorption in MOF-74-Mg.Easy methods to study the smart energetic TNT/CL-20 co-crystal.Many-body dispersion interactions from the exchange-hole dipole moment model.Assessment of density functional theory for iron(II) molecules across the spin-crossover transition.Van der Waals interactions in solids using the exchange-hole dipole moment model.Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: application to polycyclic aromatic hydrocarbon clusters.A simplified implementation of van der Waals density functionals for first-principles molecular dynamics applications.Assessment of two hybrid van der Waals density functionals for covalent and non-covalent binding of molecules.Methane and carbon dioxide adsorption on edge-functionalized graphene: a comparative DFT study.The influence of isomer purity on trap states and performance of organic thin-film transistors.Extension of the D3 dispersion coefficient model.Quantum-Chemical Insights into the Self-Assembly of Carbon-Based Supramolecular Complexes.The role of the van der Waals interactions in the adsorption of anthracene and pentacene on the Ag(111) surface.Spin Signature of Nonlocal Correlation Binding in Metal-Organic Frameworks.A novel correction scheme for DFT: a combined vdW-DF/CCSD(T) approach.Nonlocal van der Waals functionals: the case of rare-gas dimers and solids.Electronic properties of molecules and surfaces with a self-consistent interatomic van der Waals density functional.Properties of copper (fluoro-)phthalocyanine layers deposited on epitaxial graphene.Singles correlation energy contributions in solids.Density-functional description of polymer crystals: A comparative study of recent van der Waals functionals.Van der Waals density functional from multipole dispersion interactions.Novel Pd_{2}Se_{3} Two-Dimensional Phase Driven by Interlayer Fusion in Layered PdSe_{2}.Organic-inorganic compounds with strong nonlinear optical properties based on 2,4,6-trimethylpyridinium and tetrahedral BF4−networksDynamic Entangled Porous Framework for Hydrocarbon (C2-C3) Storage, CO2 Capture, and Separation.
P2860
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P2860
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
2009年論文
@yue
2009年論文
@zh-hant
2009年論文
@zh-hk
2009年論文
@zh-mo
2009年論文
@zh-tw
2009年论文
@wuu
2009年论文
@zh
2009年论文
@zh-cn
name
A density functional for sparse matter.
@en
A density functional for sparse matter.
@nl
type
label
A density functional for sparse matter.
@en
A density functional for sparse matter.
@nl
prefLabel
A density functional for sparse matter.
@en
A density functional for sparse matter.
@nl
P2093
P50
P356
P1476
A density functional for sparse matter
@en
P2093
A Kelkkanen
B I Lundqvist
D C Langreth
Lingzhu Kong
S D Chakarova-Käck
P304
P356
10.1088/0953-8984/21/8/084203
P577
2009-01-30T00:00:00Z