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

Hydrogen adsorption isotherms in clathrasils

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

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

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

New materials from fully coordinated SiO2 nanoclusters

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

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

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

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

Interaction of SiO2 with single-walled carbon nanotubes

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

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

Hydrogen storage and diffusion in 6-ring clathrasils

Searching for low-energy silica nanoclusters: a computational study

Prospects for a synthetic route towards well-defined stoichiometric silica nanoclusters: from siloxane to silica

Thermodynamic Stability of Discrete Fully coordinated SiO2 Spherical and Elongated Nanocages

Understanding the viability of zeolite synthesis; a potential approach

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

DFT modelling of double metal cyanide catalyst bulk and surface properties