Structure and binding in crystals of cagelike molecules: Hexamine and platonic hydrocarbons

Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code

(2009) W.F. Perger et al.   COMPUTER PHYSICS COMMUNICATIONS

Improving the accuracy of the nonlocal van der Waals density functional with minimal empiricism

(2009) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional for van der Waals forces accounts for hydrogen bond in benchmark set of water hexamers

(2009) André K. Kelkkanen et al.   JOURNAL OF CHEMICAL PHYSICS

A density functional for sparse matter

(2009) D C Langreth et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Linear-scaling self-consistent implementation of the van der Waals density functional

(2009) Andris Gulans et al.   PHYSICAL REVIEW B

Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111)

(2009) K. Berland et al.   PHYSICAL REVIEW B

Nonlocal van der Waals Density Functional Made Simple

(2009) Oleg A. Vydrov et al.   PHYSICAL REVIEW LETTERS

Energetics and Dynamics ofH2Adsorbed in a Nanoporous Material at Low Temperature

(2009) Lingzhu Kong et al.   PHYSICAL REVIEW LETTERS

Chemical versus van der Waals Interaction: The Role of the Heteroatom in the Flat Absorption of Aromatic MoleculesC6H6,C5NH5, andC4N2H4on the Cu(110) Surface

(2009) N. Atodiresei et al.   PHYSICAL REVIEW LETTERS

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez et al.   PHYSICAL REVIEW LETTERS

First-principles study of benzene on noble metal surfaces: Adsorption states and vacuum level shifts

(2009) Kenji Toyoda et al.   SURFACE SCIENCE

Implementation and validation of DFT-D for molecular vibrations and dynamics: The benzene dimer as a case study

(2008) Michele Pavone et al.   CHEMICAL PHYSICS LETTERS

Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases

(2008) Vincenzo Barone et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A Density Functional Theory Study of the Benzene−Water Complex

(2008) Shen Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Cohesive and surface energies ofπ-conjugated organic molecular crystals: A first-principles study

(2008) Dmitrii Nabok et al.   PHYSICAL REVIEW B

Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results

(2008) Jesper Kleis et al.   PHYSICAL REVIEW B

Stacking Interactions and the Twist of DNA

(2007) Valentino R. Cooper et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY