Highlighted References:

Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions
J. Toulouse, W. Zhu, A. Savin, G. Jansen, and J. G. Angyan
J. Chem. Phys. 135, 084119 (2011) 

A generalized-gradient approximation exchange hole model for dispersion coefficients
S. N. Steinmann and C. Corminboeuf
J. Chem. Phys. 134, 044117 (2011)

Nonlocal van der Waals density functional: The simpler the better
O. A. Vydrov and T. Van Voorhis
J. Chem. Phys. 133, 244103 (2010)

Local response dispersion method. II. Generalized multicenter interactions
T. Sato and H. Nakai
J. Chem. Phys. 133, 194101 (2010)

Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration
H. Eshuis, J. Yarkony, and F. Furche
J. Chem. Phys. 132, 234114 (2010)

Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids
O. A. von Lilienfeld and A. Tkatchenko
J. Chem. Phys. 132, 234109 (2010)

Adsorption of small aromatic molecules on the (111) surfaces of noble metals: A density functional theory study with semiempirical corrections for dispersion effects
K. Tonigold and A Groß
J. Chem. Phys. 132, 224701 (2010)

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
S. Grimme, J. Antony, S. Ehrlich, and H. Krieg
J. Chem. Phys. 132, 154104 (2010)

Basis set consistent revision of the S22 test set of noncovalent interaction energies
T. Takatani, E. G. Hohenstein, M. Malagoli, M. S. Marshall, and C. D. Sherrill
J. Chem. Phys. 132, 144104 (2010)

Assessment of the performance of common density functional methods for describing the interaction energies of (H2O)6 clusters
F. F. Wang, G. Jenness, W. A. Al-Saidi, and K. D. Jordan
J. Chem. Phys. 132, 134303 (2010)

Density functional method including weak interactions: Dispersion coefficients based on the local response approximation
T. Sato and H. Nakai
J. Chem. Phys. 131, 224104 (2009)

Long-range corrected double-hybrid density functionals
J. Chai and M. Head-Gordon
J. Chem. Phys. 131, 174105 (2009)

Making the random phase approximation to electronic correlation accurate
A. Grűneis, M. Marsman, J. Harl, L. Schimka, and G. Kresse
J. Chem. Phys. 131, 154115 (2009)

Second-order Møller–Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set
M. Marsman, A. Grüneis, J. Paier, and G. Kresse
J. Chem. Phys. 130, 184103 (2009)

Accurate interaction energies at density functional theory level by means of an efficient dispersion correction
A. Krishtal, K. Vanommeslaeghe, A. Olasz, T. Veszprémi, C. van Alsenoy, and P. Geerlings
J. Chem. Phys. 130, 174101 (2009)

Improving the accuracy of the nonlocal van der Waals density functional with minimal empiricism
O. A. Vydrov and T. Van Voorhis
J. Chem. Phys. 130, 104105 (2009)

Derivation of the dispersion energy as an explicit density- and exchange-hole functional
A. Hesselmann
J. Chem. Phys. 130, 084104 (2009)

Long-range-corrected hybrids including random phase approximation correlation
B. G. Janesko, T. M. Henderson, and G. E. Scuseria
J. Chem. Phys. 130, 081105 (2009)

The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach
G. E. Scuseria, T. M. Henderson, and D. C. Sorensen
J. Chem. Phys. 129, 231101 (2008)

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
B. Santra, A. Michaelides, M. Fuchs, A. Tkatchenko, C. Filippi, and M. Scheffler
J. Chem. Phys. 129, 194111 (2008)

Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme
O. Bludsky, M. Rubeš, P. Soldán, and P. Nachtigall
J. Chem. Phys. 128, 114102 (2008)

Exchange-hole dipole moment and the dispersion interaction revisited
A. D. Becke and E. R. Johnson
J. Chem. Phys. 127, 154108 (2007)

On the exchange-hole model of London dispersion forces
J. G. Ángyán
J. Chem. Phys. 127, 024108 (2007)

Long-range corrected density functional study on weakly bound systems: Balanced descriptions of various types of molecular interactions
T. Sato, T. Tsuneda, and K. Hirao
J. Chem. Phys. 126, 234114 (2007)

Semiempirical hybrid density functional with perturbative second-order correlation
S. Grimme
J. Chem. Phys. 124, 034108 (2006)

A post-Hartree–Fock model of intermolecular interactions
 E. R. Johnson and A. D. Becke
J. Chem. Phys. 123, 024101 (2005)

Fluctuation-dissipation theorem density-functional theory
F. Furche and T. Van Voorhis
J. Chem. Phys. 122, 164106 (2005)

Exchange-hole dipole moment and the dispersion interaction
A. D. Becke and E. R. Johnson
J. Chem. Phys. 122, 154104 (2005)

Empirical correction to density functional theory for van der Waals interactions
Q. Wu and W. Yang
J. Chem. Phys. 116, 515 (2002)

Towards extending the applicability of density functional theory to weakly bound systems
X. Wu, M. C. Vargas, S. Nayak, V. Lotrich, and G. Scoles
J. Chem. Phys. 115, 8748 (2001)

Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment
M. Elstner, P. Hobza, T. Frauenheim, S. Suhai, and E. Kaxiras
J. Chem. Phys. 114, 5149 (2001)

Collective effects in physical adsorption
F. Delanaye, M. Schmeits, and A. A. Lucas
J. Chem. Phys. 69, 5126 (1978)

Back to Top