Details of Grant

EPSRC Reference:

GR/M92287/01

Title:

(JREI) COMPUTER SIMULATION OF MOLECULES,MOLECULAR INTERACTIONS AND MATERIALS

Principal Investigator:

Other Investigators:

Howard, Professor JAK	Fox, Dr MA	Clark, Professor SJ
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.

Key Findings

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Potential use in non-academic contexts

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Impacts

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Summary
Date Materialised

Sectors submitted by the Researcher

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Project URL:

Further Information:

Organisation Website: