| EPSRC Reference: |
GR/M12469/01 |
| Title: |
AB INITIO MOLECULAR DYNAMICS SIMULATION OF CHEMICAL REACTIONS IN SOLUTION |
| Principal Investigator: |
Sprik, Professor M |
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| Department: |
Chemistry |
| Organisation: |
University of Cambridge |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
15 October 1998 |
Ends: |
14 October 2000 |
Value (£): |
51,164
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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First principle simulation of chemical reactions in condensed phases requires accurate density functional techniques for the calculation of structure and energetics of stable and transition states combined with advance molecular dynamics techniques enabling us to study infrequent (rare) activated events on the short time scale of the duration of MD simulation. The project will involve development of methodology as well as applications of interest to theoretical and experimental chemists. We will focus on applications studying reactions catalysed by proton transfer in an acid aqueous environment and elementary redox reactions in aqueous solution.
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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: |
http://www.cam.ac.uk |