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

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

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

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

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

Hydrogen adsorption isotherms in clathrasils

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

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

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Understanding the viability of zeolite synthesis; a potential approach

Searching for low-energy silica nanoclusters: a computational study

Searching for ground state SiO2 nanoclusters: a global optimisation approach

Clathrasils as potential hydrogen storage materials

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

Density functional theory calculations of structure and properties of hexacyanocobaltates/hexacyanoferrates using planewaves and ultrasoft pseudopotentials