Details of Grant 

EPSRC Reference:	GR/M91624/01
Title:	(JREI)COMPUT.CHEM.FACILITY STUDIES TRANSITIONAL METAL SYST.MOLECULAR POTENTIAL ENERGY SURFACES MOLECULAR DYN
Principal Investigator:	Hirst, Dr D
Other Investigators:	Deeth, Professor R Rodger, Dr R Rodger, Professor PM
Researcher Co-Investigators:
Project Partners:	IBM
Department:	Chemistry
Organisation:	University of Warwick
Scheme:	JREI
Starts:	01 December 2000	Ends:	30 November 2003	Value (£):	144,525
EPSRC Research Topic Classifications:	Chemical Structure
EPSRC Industrial Sector Classifications:	Chemicals Environment Energy No relevance to Underpinning Sectors
Related Grants:
Panel History:
Summary on Grant Application Form
This proposal is for a computational facility for computational chemistry at the University of Warwick Chemistry Department where three of the academic staff are active in research in this area. Our research interests include very accurate calculations on small molecules, computational studies of reactions of atmospheric importance, transition metal complexes and model compounds for enzymes, and molecular simulations of materials and their interfaces.The research group of Deeth is involved in the development of novel molecular modelling methods tailored to the special requirements of transition metal systems aimed at dynamic simulations of ground state structures and of complete reaction/electron transfer pathways. This method will be applied to a variety of biological, catalytic and electrochemical processes. Accurate quantum mechanical calculations on model systems will be a necessary adjunct to the development of new parameterisation schemes.Hirst's research group is active in the application of the methods of ab initio quantum chemistry to the calculation of potential energy surfaces. Accurate calculations for small molecular ions will elucidate mechanisms for predissociation and for ion-molecule reactions. Studies of reaction pathways for the oxidation of dimethylsulfide and of reactions of the NO3 radical will facilitate the determination of the mechanisms of some reactions of importance in the atmosphere.Classical statistical mechanical simulations of condensed phases by Rodger's group will aid the understanding of the origins of chiral discrimination (with applications to developing new chiral materials and chiral high performance liquid chromatography), solvent effects on the binding of ligands to nucleic acids, and the development of computer screening methods for obtaining better inhibitors for solid deposition in oil and gas transport. Some development of molecular dynamics methods to incorporate anisotropic potentials is also envisaged in collaboration with Deeth.
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Potential use in non-academic contexts
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Organisation Website:	http://www.warwick.ac.uk