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Details of Grant 

EPSRC Reference: GR/K83878/01
Title: A DEPARTMENTAL COMPUTER FOR RESEARCH IN COMPUTATIONAL CHEMISTRY
Principal Investigator: Tildesley, Professor D
Other Investigators:
Nicholson, Dr D gould, Dr IR Parsonage, Dr N
Gale, Dr J
Researcher Co-Investigators:
Project Partners:
Department: Chemistry
Organisation: Imperial College London
Scheme: Standard Research (Pre-FEC)
Starts: 01 January 1997 Ends: 31 December 1999 Value (£): 205,471
EPSRC Research Topic Classifications:
EPSRC Industrial Sector Classifications:
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Summary on Grant Application Form
This proposal is for a powerful work station at act as the local resource for five computational chemists in the Department of Chemistry at Imperial College and for the appropriate system support for managing the resource. The projects will be used to undertake six projects in materials chemistry. The first of these is a joint collaboration between all five researchers to make the first accurate determination of an absorbate-surface potential for the industrially important nitrogen-graphitic carbon system. The team will perform state of the art ab-initio and perturbation theory calculations to accurately estimate the pair and three body forces at the root of the physical adsorption process. Other projects involve to study of diffusion in porous systems, the development of mesoscale methods for polymer and colloid simulation, the Monte Carlo study of solids containing flexible molecules, the modelling of organic reactivity in enzymes and condensed phases using QM/MM methods and total energy calculations on the reactions of small molecules in zeolites.
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Organisation Website: http://www.imperial.ac.uk