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Details of Grant 

EPSRC Reference: GR/N14569/01
Title: PREDICTIVE MODELLING OF THE STRUCTURES AND PROPERTIES OF CRYSTALLINE MATERIALS
Principal Investigator: Catlow, Professor R
Other Investigators:
Battle, Professor P Gale, Dr J
Researcher Co-Investigators:
Project Partners:
Department: Davy Faraday Research Laboratory
Organisation: Royal Institution of Great Britain
Scheme: Standard Research (Pre-FEC)
Starts: 01 May 2000 Ends: 30 September 2003 Value (£): 214,299
EPSRC Research Topic Classifications:
Chemical Structure Chemical Synthetic Methodology
Materials Characterisation
EPSRC Industrial Sector Classifications:
Chemicals Manufacturing
Related Grants:
Panel History:  
Summary on Grant Application Form
The central aim of the project is to extend atomistic structure prediction techniques in order to include most classes of crystalline solids. The work will build on our recent developments in Genetic Algorithm/Energy Minimisation techniques by developing new procedures allowing (I) optimisation based on specified structural units, (extending the methods to molecular and molecular-ionic systems), (ii) inclusion of specified excluded volumes (thereby permitting the modelling of framework structured materials, (iii) inclusion of symmetry constraints which will greatly improve the efficiency of the techniques, permitting their extension to much more complex structures. All the new functionality will be implemented in the widely distributed GULP simulation code.Applications will build first on developments in our current project which have enabled non-spherical transition metal ions to be modelled; extensive studies of complex transition metal oxides with applications in CMR will be undertaken. Subsequent applications work will exploit the new structure prediction functionality with studies of microporous materials, molecular crystals (especially those of pharmaceutical importance) and molecular ionic materials, particularly nitrates and carbonates.The computational work will be complemented by an experimental programme which will initially test the accuracy of the calculations and subsequently benefit from their predictive powers.
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Organisation Website: http://www.rigb.org