S

ST Bromley

72 records found

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

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

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

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)

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
Journal article (2005) - ST Bromley (author), E Flikkema (author)

Interaction of SiO2 with single-walled carbon nanotubes
Journal article (2005) - JC Wojdel (author), ST Bromley (author)

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

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

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

Hydrogen adsorption isotherms in clathrasils

Searching for low-energy silica nanoclusters: a computational study

Dedicated Global Optimization Search for Ground State Silica Nanoclusters: (SiO2)N(N=6-12)
Journal article (2004) - E Flikkema (author), ST Bromley (author)

Diffusion of Molecular Hydrogen through Porous Material: The Importance of Framework Flexibility

Hydrogen storage and diffusion in 6-ring clathrasils

Importance of intermolecular interactions in assessing hopping mobilities in organic field effect transistors: pentacene versus dithiophene-tetrathiafulvalene

DFT modelling of double metal cyanide catalyst bulk and surface properties

Towards understanding the energetics and topology of zeolites, a polyhedral approach