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Details of Grant 

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:
Sprik, Professor M Alavi, Professor A
Researcher Co-Investigators:
Project Partners:
Department: Chemistry
Organisation: University of Cambridge
Scheme: Standard Research (Pre-FEC)
Starts: 01 November 2001 Ends: 31 October 2004 Value (£): 173,493
EPSRC Research Topic Classifications:
Chemical Structure Condensed Matter Physics
Scattering & Spectroscopy
EPSRC Industrial Sector Classifications:
No relevance to Underpinning Sectors
Related Grants:
Panel History:  
Summary on Grant Application Form
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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Organisation Website: http://www.cam.ac.uk