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

Hydrogen adsorption isotherms in clathrasils

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

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

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

Interaction of SiO2 with single-walled carbon nanotubes

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

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

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

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

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

Understanding the viability of zeolite synthesis; a potential approach

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

Toward Understanding the Thermodynamic Viability of Zeolites and Related Frameworks through a Simple Topological Model

Searching for low-energy silica nanoclusters: a computational study