Molecular hydrogen confined within nanoporous framework materials: comparison of density functional and classical force-field descriptions

Hydrogen adsorption isotherms in clathrasils

Interaction of SiO2 with single-walled carbon nanotubes

A molecular dynamics-based approach to study the anisotropic self-diffusion of molecules in porous materials with multiple cage types: application to H2 in Losod

Novel structures and energy spectra of hydroxylated (SiO2)8-based clusters: searching for the magic (SiO2)8O2H3 cluster

Self-diffusion of molecular hydrogen in clathrasils compared: dodecasil 3C versus sodalite

From cluster calculations to molecular materials: a mixed pseudopotential approach to modeling mixed-valence systems

Single-crystal organic field-effect transistors based on dibenzo-tetrathiafulvalene

Columnar-to-disk structural transition in nanoscale (Si)2) (N) clusters

Adsorption isotherms of H2 in microporous materials with the SOD structure: A grand canonical Monte Carlo study

New materials from fully coordinated SiO2 nanoclusters

Thermodynamic limits on hydrogen storage in sodalite framework materials: a molecular mechanics investigation

Periodic and cluster calculations of cyanometallates: interplay between different methods in understanding catalytic mechanisms

Searching for low-energy silica nanoclusters: a computational study

Efficient calculation of the structural and electronic properties of mixed valence materials: application to Prussian Blue analogues

Fully coordinated silica nanoclusters: building blocks for novel materials

DFT modelling of double metal cyanide catalyst bulk and surface properties

The application of force field methods for modelling hydrogen diffusion in clathrasils

Hydrogen storage and diffusion in 6-ring clathrasils

Molecular-dynamics analysis of the diffusion of molecular hydrogen in all-silica sodalite