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

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

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

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

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

Interaction of SiO2 with single-walled carbon nanotubes

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

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

New materials from fully coordinated SiO2 nanoclusters

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

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

Hydrogen adsorption isotherms in clathrasils

Thermodynamic Stability of Discrete Fully coordinated SiO2 Spherical and Elongated Nanocages

Dedicated Global Optimization Search for Ground State Silica Nanoclusters: (SiO2)N(N=6-12)

Towards understanding the energetics of zeolitic materials

Hydrogen storage and diffusion in 6-ring clathrasils

Understanding the viability of zeolite synthesis; a potential approach

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

Sodalite as a potential hydrogen storage material