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Details of Grant 

EPSRC Reference: GR/M07625/01
Title: A CONSORTIUM TO ACCURATELY MODEL CHEMICAL REACTIVITY ON THE CRAY T3E
Principal Investigator: Hillier, Professor I
Other Investigators:
Williams, Professor I Reynolds, Professor CA Richards, Professor WG
Richards, Professor WG Robb, Professor M A Sherwood, Dr P
Researcher Co-Investigators:
Project Partners:
Department: Chemistry
Organisation: Victoria University of Manchester, The
Scheme: Standard Research (Pre-FEC)
Starts: 01 July 1998 Ends: 31 December 1999 Value (£): 12,463
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Summary on Grant Application Form
A consortium of six research groups is proposing to use the CRAY T3E to study a range of problems in the area of chemical reactivity, with particular emphasis on the condensed phase. Quantum chemical methods will be used based upon a range of efficiently parallelized codes. Hybrid quantum mechanical/molecular mechanical methods, which have been developed and implemented by consortium members will be widely used in the proposed research. The systems to be studied include drug-related transition metal complexes, enzymes - particularly those having metal centres, model biological chromophores, microporous catalysts, and metal complexes in solution. All projects need high performance computing resources which can be provided using the CRAY T3E at EPCC.
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