S

ST Bromley

72 records found

From cluster calculations to molecular materials: a mixed pseudopotential approach to modeling mixed-valence systems
Journal article (2005) - JC Wojdel (author), ST Bromley (author)

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

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
Journal article (2005) - JC Wojdel (author), ST Bromley (author)

Hydrogen adsorption isotherms in clathrasils

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

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

New materials from fully coordinated SiO2 nanoclusters
Journal article (2005) - ST Bromley (author), E Flikkema (author)

Novel structures and energy spectra of hydroxylated (SiO2)8-based clusters: searching for the magic (SiO2)8O2H3 cluster
Journal article (2005) - ST Bromley (author), E Flikkema (author)

Columnar-to-disk structural transition in nanoscale (Si)2) (N) clusters
Journal article (2005) - ST Bromley (author), E Flikkema (author)

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

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

Understanding the viability of zeolite synthesis; a potential approach

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

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

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Towards understanding the energetics of zeolitic materials

Hydrogen storage and diffusion in 6-ring clathrasils

Clathrasils as potential hydrogen storage materials