相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
T. Thonhauser et al.
PHYSICAL REVIEW B (2007)
Extending the power of quantum chemistry to large systems with the fragment molecular orbital method
Dmitri G. Fedorov et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability
Tobias Schwabe et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Exponential localization of Wannier functions in insulators
Christian Brouder et al.
PHYSICAL REVIEW LETTERS (2007)
Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules
Stefan Grimme et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2007)
Semiempirical van der Waals correction to the density functional description of solids and molecular structures
F. Ortmann et al.
PHYSICAL REVIEW B (2006)
Application of van der Waals density functional to an extended system:: Adsorption of benzene and naphthalene on graphite
SD Chakarova-Käck et al.
PHYSICAL REVIEW LETTERS (2006)
Kohn's theory of the insulating state: A quantum-chemistry viewpoint
R Resta
JOURNAL OF CHEMICAL PHYSICS (2006)
Van der waals density functional for general geometries (vol 92, art no 246401, 2004) -: art. no. 109902
M Dion et al.
PHYSICAL REVIEW LETTERS (2005)
An improved ab initio potential energy surface for N2-N2
MHK Jafari et al.
CHEMICAL PHYSICS (2005)
van der Waals forces in density functional theory:: Perturbational long-range electron-interaction corrections -: art. no. 012510
JG Angyán et al.
PHYSICAL REVIEW A (2005)
Dynamic polarizability, dispersion coefficient C-6 and dispersion energy in the effective fragment potential method
I Adamovic et al.
MOLECULAR PHYSICS (2005)
Interlayer cohesive energy of graphite from thermal desorption of polyaromatic hydrocarbons
R Zacharia et al.
PHYSICAL REVIEW B (2004)
Intermolecular interaction potentials of the methane dimer from the local density approximation
XR Chen et al.
PHYSICAL REVIEW A (2004)
Dispersion corrections to density functionals for water aromatic interactions
U Zimmerli et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Van der Waals density functional for general geometries -: art. no. 246401
M Dion et al.
PHYSICAL REVIEW LETTERS (2004)
Optimization of effective atom centered potentials for London dispersion forces in density functional theory
OA von Lilienfeld et al.
PHYSICAL REVIEW LETTERS (2004)
The N2-N2 system:: An experimental potential energy surface and calculated rotovibrational levels of the molecular nitrogen dimer
V Aquilanti et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Accurate density functionals: Approaches using the adiabatic-connection fluctuation-dissipation theorem
M Fuchs et al.
PHYSICAL REVIEW B (2002)
Towards extending the applicability of density functional theory to weakly bound systems
X Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Exponential decay properties of Wannier functions and related quantities
LX He et al.
PHYSICAL REVIEW LETTERS (2001)
Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment
M Elstner et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Structure of the chlorobenzene-argon dimer:: Microwave spectrum and ab initio analysis
JJ Oh et al.
JOURNAL OF CHEMICAL PHYSICS (2000)