New materials from fully coordinated SiO2 nanoclusters

Hydrogen adsorption isotherms in clathrasils

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

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

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

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

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

Interaction of SiO2 with single-walled carbon nanotubes

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

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

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

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

Hybrid QM/MM Embedding Approach for the Treatment of Localized Surface States in Ionic Materials

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Searching for ground state SiO2 nanoclusters: a global optimisation approach

Exploring the low energy landscape of silica nanoclusters using global optimisation and electronic structure calculations

Effect of cation distribution on self-diffusion of molecular hydrogen in Na3Al3Si3O12 sodalite: A molecular dynamic study

Sodalite as a potential hydrogen storage material

Importance of intermolecular interactions in assessing hopping mobilities in organic field effect transistors: pentacene versus dithiophene-tetrathiafulvalene