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Details of Grant 

EPSRC Reference: GR/M44453/01
Title: CHEMREACT COMPUTING CONSORTIUM 1998-2001
Principal Investigator: Tennyson, Professor J
Other Investigators:
Law, Dr M Balint-Kurti, Professor G Clary, Professor Sir D
Knowles, Professor PJ Allan, Dr R Pilling, Professor M
Hutson, Professor JM Sokolovski, Dr D Connor, Professor JNL
Researcher Co-Investigators:
Project Partners:
Department: Physics and Astronomy
Organisation: UCL
Scheme: Standard Research (Pre-FEC)
Starts: 01 January 1999 Ends: 28 February 2002 Value (£): 9,963
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Summary on Grant Application Form
The ChemReact computing consortium will use ab initio quantum mechanical methods to predict rates of chemical reactions and collisional energy exchange processes. Highly excited bound and quasibound states of molecules will also be studied. The immense power of the newly purchase HPC97 massively parallel supercomputer will be harnessed to address specific problems in this area and is likely to lead to a significant breakthrough in the understanding and modelling of key processes. The consortium comprises the leading UK theorists in the rapidly developing area of heavy particle dynamics, augmented by scientists expert in the calculation of potential energy surfaces, combustion chemistry and the parallelisation of scientific codes. ChemReact has already parallelized codes which are available for immediate use, and new methods will be developed. Bottleneck problems in atmospheric and combustion chemistry, and astrophysics will be addressed. Collaborations with CCP6 will ensure rapid dissemination of any codes developed with the UK heavy particle dynamics community.
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