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

Developing ab initio quality force fields from condensed phase quantum-mechanics/molecular-mechanics calculations through the adaptive force matching method

(2008) Omololu Akin-Ojo et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio molecular dynamics using hybrid density functionals

(2008) Manuel Guidon et al.   JOURNAL OF CHEMICAL PHYSICS

Anion−π and π−π Cooperative Interactions Regulating the Self-Assembly of Nitrate−Triazine−Triazine Complexes

(2008) Maurizio Zaccheddu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Toward the Exact Solution of the Electronic Schrödinger Equation for Noncovalent Molecular Interactions:  Worldwide Distributed Quantum Monte Carlo Calculations†

(2008) Martin Korth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Assessment of the Accuracy of Density Functionals for Prediction of Relative Energies and Geometries of Low-Lying Isomers of Water Hexamers

(2008) Erin E. Dahlke et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems

(2008) Alexandre Tkatchenko et al.   PHYSICAL REVIEW B

Van der Waals Interactions in DFT Made Easy by Wannier Functions

(2008) Pier Luigi Silvestrelli   PHYSICAL REVIEW LETTERS