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

New materials from fully coordinated SiO2 nanoclusters

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

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

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

Searching for low-energy silica nanoclusters: a computational study

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

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

Fully coordinated silica nanoclusters: building blocks for novel materials

Searching for ground state SiO2 nanoclusters: a global optimisation approach

Searching for low-energy silica nanoclusters: a computational study

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Dedicated Global Optimization Search for Ground State Silica Nanoclusters: (SiO2)N(N=6-12)

A new interatomic potential for nanoscale silica

Hybrid QM/MM modeling of heterogeneous catalytic systems

Hybrid QM/MM modeling of heterogeneous catalytic systems

Influence of rigid side chain attraction of stiffness and conformations of comb copolymer brushes strongly absorbed on a flat surface