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Details of Grant 

EPSRC Reference: GR/K41625/01
Title: A CONSORTIUM FOR MPP SUPERCOMPUTING IN MATERIALS CHEMISTRY
Principal Investigator: Catlow, Professor R
Other Investigators:
Tildesley, Professor D Islam, Professor MS Parker, Professor SC
Rodger, Dr R Harris, Professor KDM Gillan, Professor M
Clarke, Professor J Harker, Professor A Harding, Professor J
Gale, Dr J Allan, Professor NL Allan, Dr N
Price, Professor SL Jackson, Dr RA Saunders, Dr V
Leslie, Dr M Corish, Professor J Turpin, Dr M
Carr, Dr S Mackrodt, Dr W Rodger, Professor PM
Price, Professor D Hillier, Professor I
Researcher Co-Investigators:
Project Partners:
Department: Davy Faraday Research Laboratory
Organisation: Royal Institution of Great Britain
Scheme: Standard Research (Pre-FEC)
Starts: 01 November 1994 Ends: 31 December 1996 Value (£): 93,837
EPSRC Research Topic Classifications:
Software Engineering
EPSRC Industrial Sector Classifications:
R&D
Related Grants:
Panel History:  
Summary on Grant Application Form
The consortium will develop and apply computer simulation and electronic structure techniques to the study of key problems in the study of complex materials. Development and applications will focus on the codes DL, POLY, PHONON, MARVIN, CRYSTAL and EMBED. The scientific priorities will be the prediction of complex structures, the calculation of free energies, long time scale MD simulations, MD studies of friction and wear, sorption and diffusion on surfaces and electronic structure calculations on oxides in silicates.
Key Findings
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Potential use in non-academic contexts
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Impacts
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Summary
Date Materialised
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Further Information:  
Organisation Website: http://www.rigb.org