Dispersion-corrected density functional theory comparison of hydrogen adsorption on boron-nitride and carbon nanotubes

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set

(2010) Lucie Gráfová et al.   Journal of Chemical Theory and Computation

Prediction of energetically optimal single-walled carbon nanotubes for hydrogen physisorption

(2009) W. J. Fan et al.   APPLIED PHYSICS LETTERS

Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data

(2009) Michal Pitoňák et al.   CHEMPHYSCHEM

Density functional method including weak interactions: Dispersion coefficients based on the local response approximation

(2009) Takeshi Sato et al.   JOURNAL OF CHEMICAL PHYSICS

On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X−H···π): WFT and DFT Calculations

(2009) Kevin E. Riley et al.   Journal of Chemical Theory and Computation

Adsorption of hydrogen on novel Pt-doped BN nanotube: A density functional theory study

(2009) Xi Mao Li et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Dispersion interactions in density-functional theory

(2009) Erin R. Johnson et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Calcium-decorated carbon nanotubes for high-capacity hydrogen storage: First-principles calculations

(2009) Hoonkyung Lee et al.   PHYSICAL REVIEW B

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

Effective synthesis of surface-modified boron nitride nanotubes and related nanostructures and their hydrogen uptake

(2007) T. Terao et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES