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

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

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

Interaction of SiO2 with single-walled carbon nanotubes

Hydrogen adsorption isotherms in clathrasils

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

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

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

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

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

New materials from fully coordinated SiO2 nanoclusters

Molecular Modelling as applied to the design of (extra-large pore) zeolites

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

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

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

Correlation between Crystal Structure and Mobility in Organic Field-Effect Transistors based on Single Crystals of Tetrathiafulvalene Derivatives

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

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