| EPSRC Reference: |
GR/N38992/01 |
| Title: |
(ROPA) QUANTUM DYNAMICAL EFFECTS IN CONDENSED PHASE CHEMISTRY |
| Principal Investigator: |
Hillier, Professor I |
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| Department: |
Chemistry |
| Organisation: |
Victoria University of Manchester, The |
| Scheme: |
ROPA |
| Starts: |
06 November 2000 |
Ends: |
05 November 2002 |
Value (£): |
88,328
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| EPSRC Research Topic Classifications: |
| Chemical Biology |
Gas & Solution Phase Reactions |
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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Many chemical processes important in atmospheric chemistry, biochemistry and solid state catalysis involve proton or hydride ion motion. We here propose to develop and implement path integral molecular dynamics within a hybrid or embedding scheme to model such light atom motions in condensed phase chemistry. The computational approach will involve the reparametrization of semiempirical molecular orbital methods utilising a genetic algorithm. The computational scheme will be used to investigate two prototype systems, the rection of water on an alumina surface and hydride ion motion in hydroxy ketones, a model system for hydride transfer associated with enzyme catalysis.
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Key Findings |
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Potential use in non-academic contexts |
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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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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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