4.7 Article

Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Systematic optimization of long-range corrected hybrid density functionals

Jeng-Da Chai et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Multidisciplinary

Stacking interactions and the twist of DNA

Valentino R. Cooper et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)

Article Chemistry, Physical

Describing weak interactions of biomolecules with dispersion-corrected density functional theory

I-Chun Lin et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Article Materials Science, Multidisciplinary

Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory

Judith Harl et al.

PHYSICAL REVIEW B (2008)

Article Physics, Multidisciplinary

Van der Waals interactions in DFT made easy by Wannier functions

Pier Luigi Silvestrelli

PHYSICAL REVIEW LETTERS (2008)

Article Chemistry, Physical

Predicting noncovalent interactions between aromatic biomolecules with London-dispersion-corrected DFT

I-Chun Lin et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2007)

Article Chemistry, Physical

Exchange-hole dipole moment and the dispersion interaction revisited

Axel D. Becke et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations

Axel D. Becke et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Weakly bonded complexes of aliphatic and aromatic carbon compounds described with dispersion corrected density functional theory

Enrico Tapavicza et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)

Article Materials Science, Multidisciplinary

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)

Article Chemistry, Physical

Can the DFT-D method describe the full range of noncovalent interactions found in large biomolecules?

Claudio Morgado et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)

Article Physics, Multidisciplinary

Attracted by long-range electron correlation: Adenine on graphite

F Ortmann et al.

PHYSICAL REVIEW LETTERS (2005)

Article Chemistry, Physical

Accurate ab initio potential for argon dimer including highly repulsive region

K Patkowski et al.

MOLECULAR PHYSICS (2005)

Article Multidisciplinary Sciences

Graphene nanostructures as tunable storage media for molecular hydrogen

S Patchkovskii et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)

Article Chemistry, Physical

The X3LYP extended density functional accurately describes H-bonding but fails completely for stacking

J Cerny et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

Article Multidisciplinary Sciences

The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties

X Xu et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2004)

Article Chemistry, Multidisciplinary

Accurate description of van der Waals complexes by density functional theory including empirical corrections

S Grimme

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

Article Physics, Multidisciplinary

Van der Waals density functional for general geometries -: art. no. 246401

M Dion et al.

PHYSICAL REVIEW LETTERS (2004)

Article Physics, Multidisciplinary

Optimization of effective atom centered potentials for London dispersion forces in density functional theory

OA von Lilienfeld et al.

PHYSICAL REVIEW LETTERS (2004)

Article Physics, Multidisciplinary

Nonlinear structural mechanics based modeling of carbon nanotube deformation

A Pantano et al.

PHYSICAL REVIEW LETTERS (2003)

Article Physics, Multidisciplinary

Van der Waals density functional for layered structures -: art. no. 126402

H Rydberg et al.

PHYSICAL REVIEW LETTERS (2003)

Article Physics, Multidisciplinary

Sensitive detection of cold cesium molecules formed on Feshbach resonances

C Chin et al.

PHYSICAL REVIEW LETTERS (2003)

Article Materials Science, Multidisciplinary

Accurate density functionals: Approaches using the adiabatic-connection fluctuation-dissipation theorem

M Fuchs et al.

PHYSICAL REVIEW B (2002)

Article Chemistry, Physical

Empirical correction to density functional theory for van der Waals interactions

Q Wu et al.

JOURNAL OF CHEMICAL PHYSICS (2002)