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Details of Grant 

EPSRC Reference: GR/R94466/01
Title: ChemReact Computing Consortium 2002-2005
Principal Investigator: Tennyson, Professor J
Other Investigators:
Van Mourik, Dr T Law, Dr M Balint-Kurti, Professor G
Clary, Professor Sir D Knowles, Professor PJ Althorpe, Professor SC
Althorpe, Dr S Manby, Professor FR Hutson, Professor JM
Allan, Dr R Allan, Dr A
Researcher Co-Investigators:
Project Partners:
Department: Physics and Astronomy
Organisation: UCL
Scheme: Standard Research (Pre-FEC)
Starts: 01 October 2002 Ends: 28 February 2006 Value (£): 127,901
EPSRC Research Topic Classifications:
Chemical Biology Gas & Solution Phase Reactions
EPSRC Industrial Sector Classifications:
Information Technologies No relevance to Underpinning Sectors
Related Grants:
Panel History:  
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 soon-to-be-purchased HPC(X) 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 molecular quantum dynamics, augmented by scientists expert in the calculation of potential energy surfaces and the parallelization of scientific codes. ChemReact has already parallelized codes which are available for immediate use, and new methods will be developed. Bottleneck problems in biomolecular modelling, atmospheric and combustion chemistry, and astrophysics will be addressed. Collaborations with CCP6 will ensure rapid dissemination of any codes developed.
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