| EPSRC Reference: |
GR/R17058/01 |
| Title: |
Ccp1 Renewal Plus Flagship Project Project On Car-Parrinello In Chemistry |
| Principal Investigator: |
Robb, Professor M A |
| Other Investigators: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Chemistry |
| Organisation: |
University of Cambridge |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 November 2001 |
Ends: |
31 October 2004 |
Value (£): |
173,493
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| EPSRC Research Topic Classifications: |
| Chemical Structure |
Condensed Matter Physics |
| Scattering & Spectroscopy |
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| EPSRC Industrial Sector Classifications: |
| No relevance to Underpinning Sectors |
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| Panel History: |
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Summary on Grant Application Form |
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The broad aim of the proposed CCPI flagship project is two-fold: Introduction of the CCP1 community to, and familiarisation with, the Car-Parrinello technique in a number of collaborative applications to chemical problems in the condensed phase and, secondly, development of the Car-Parrinello methodology for the study of optical spectroscopy (IR, Raman and UV) of condensed molecular systems. The first part of the project brings together a number of interested CCPI members in a collaboration with the Cambridge group (PDRA and the two co-investigators) focusing on a variety of problems in surface science, chemical reactions and catalysis in solution, and the interpretation of vibrational spectroscopy (IR, Raman) probing conformation structure of biomolecules. The second project on spectroscopy, to be carried out in Cambridge, is more oriented towards method development. This concerns the implementation and adaption of time dependent density functional methods for the treatment of excited states in the Car-Parrinello method and the development of perturbative methods for the calculation of high resolution IR and Raman spectra of condensed molecular systems.
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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 |