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Details of Grant 

EPSRC Reference: GR/M92287/01
Title: (JREI) COMPUTER SIMULATION OF MOLECULES,MOLECULAR INTERACTIONS AND MATERIALS
Principal Investigator: Wilson, Professor MR
Other Investigators:
Fox, Dr MA Clark, Professor SJ Howard, Professor JAK
Tozer, Professor DJ Hutson, Professor JM Harris, Professor RK
Cooper, Dr SJ
Researcher Co-Investigators:
Project Partners:
Open Computers & Finance
Department: Chemistry
Organisation: Durham, University of
Scheme: JREI
Starts: 31 August 2000 Ends: 30 August 2003 Value (£): 149,377
EPSRC Research Topic Classifications:
Chemical Structure
EPSRC Industrial Sector Classifications:
Chemicals Pharmaceuticals and Biotechnology
No relevance to Underpinning Sectors
Related Grants:
Panel History:  
Summary on Grant Application Form
A multi-processor computer is requested to carry out a series of collaborative projects in the areas of molecular dynamics, ab initio quantum mechanics and chemical informatics. The work will involve studies of liquid crystal molecules and their phases, including the calculation of elastic constants and rotational viscosities; the production of a new domain decomposition molecular dynamics program for parallel computers; the development of accurate potential energy surfaces using a new morphing technique; the imporvement of functionals to describe the exchange-correlation energy in density functional calculations; the calculation of nuclear shielding parameters and electric field gradients and the employment of the ab initio/GIAO/NMR method to determine the structures of boranes, carboranes and heteroboranes; the use of chemical informatics to investigate bio-active sites with high coordination number; and the use of moleculr dynamics to study the Brill transition in nylons.
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