| EPSRC Reference: |
GR/R94466/01 |
| Title: |
ChemReact Computing Consortium 2002-2005 |
| Principal Investigator: |
Tennyson, Professor J |
| Other Investigators: |
| Van Mourik, Dr T |
Hutson, Professor JM |
Balint-Kurti, Professor G |
| Knowles, Professor PJ |
Allan, Dr A |
Law, Dr M |
| Althorpe, Dr S |
Manby, Professor FR |
Clary, Professor Sir D |
| Allan, Dr R |
Althorpe, Professor SC |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Physics and Astronomy |
| Organisation: |
UCL |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 October 2002 |
Ends: |
28 February 2006 |
Value (£): |
127,901
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| EPSRC Research Topic Classifications: |
| Chemical Biology |
Gas & Solution Phase Reactions |
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| EPSRC Industrial Sector Classifications: |
| Information Technologies |
No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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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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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
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| Date Materialised |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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| Project URL: |
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| Further Information: |
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| Organisation Website: |
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