| EPSRC Reference: |
GR/R75236/02 |
| Title: |
Computing excited states of large molecules using the ONIOM method |
| Principal Investigator: |
Bearpark, Professor M |
| Other Investigators: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Chemistry |
| Organisation: |
Imperial College London |
| Scheme: |
Fast Stream |
| Starts: |
01 January 2004 |
Ends: |
31 August 2005 |
Value (£): |
34,339
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| EPSRC Research Topic Classifications: |
| Gas & Solution Phase Reactions |
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| EPSRC Industrial Sector Classifications: |
| Electronics |
No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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In recent years, the study of the reaction mechanisms of molecular excited states has been transformed by the ability to calculate the relevant potential energy surfaces reliably. The problem is that current computational methods for excited states are too slow for large molecules. Morokuma and co-workers have implemented a computational scheme called ONIOM, which can treat different regions of a large molecule at an appropriate level of accuracy by combining several existing computational methods. However, this method has not yet been widely applied to excited state calculations because of conceptual and practical difficulties. The aim of this project is to overcome these difficulties, and apply the ONIOM method to calculations on 3 representative organic and inorganic systems of both fundamental and practical interest: fast photochemical ring opening of 7-dehydrocholesterol photochromism of fulgides electronic transitions of interstitial nickel atom defects in diamond clusters
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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.imperial.ac.uk |