S

ST Bromley

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20 records found

Understanding the vialbility of zeolite synthesis; a polyhedral approach

DFT modelling of double metal cyanide catalyst bulk and surface properties
Poster - JC Wojdel, ST Bromley

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

Towards low framework density and large pore zeolites, a computational and topological study

QUASI: a general purpose implementation of the QM/MM approach and its application to problems in catalysis

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

Hybrid QM/MM modeling of heterogeneous catalytic systems

Exploring the low energy landscape of silica nanoclusters using global optimisation and electronic structure calculations

Hydrogen adsorption isotherms in clathrasils

Fully coordinated silica nanoclusters: building blocks for novel materials
Conference paper - ST Bromley, E Flikkema, MA Zwijnenburg

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

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

Hydrogen storage and diffusion in 6-ring clathrasils

Effect of cation distribution on self-diffusion of molecular hydrogen in Na3Al3Si3O12 sodalite: A molecular dynamic study

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

A new interatomic potential for nanoscale silica
Journal article - E Flikkema, ST Bromley

Bimetallic clusters supported on mesoporous silica: the effects of support interactions on cluster morphology.

Understanding the interface between oxides and metals

New materials from fully coordinated SiO2 nanoclusters
Journal article - ST Bromley, E Flikkema

Magnetism and energetics of the 4d bimetallic cluster Pd6Ru6
Journal article - ST Bromley, CRA Catlow