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Details of Grant 

EPSRC Reference: GR/R62434/01
Title: Computation Of The Physical And Chemical Properties of Complex Molecular Systems, Solids and Surfaces.
Principal Investigator: Sprik, Professor M
Other Investigators:
Alavi, Professor A Wales, Professor D Hansen, Professor JP
Amos, Dr R Handy, Professor N
Researcher Co-Investigators:
Project Partners:
IBM
Department: Chemistry
Organisation: University of Cambridge
Scheme: JREI
Starts: 12 March 2002 Ends: 31 March 2003 Value (£): 199,750
EPSRC Research Topic Classifications:
Gas & Solution Phase Reactions
EPSRC Industrial Sector Classifications:
Chemicals Creative Industries
Pharmaceuticals and Biotechnology
Related Grants:
Panel History:  
Summary on Grant Application Form
To extend in-house computing facilities for research on:(a) Ab initio molecular dynamics (MD) study of molecular systems in solution or near metallic interfaces(b) Development of variable electron number ab initio MD and application to electrochemistry(c) Improvement of density functionals, in particular of the type suitable for use in ab initio MD(d) Adaptation and application of global optimization methods using ab initio MD techniques(e) Development of density functional response methods for molecular spectroscopy in vacuum and solution(f) Theory and simulation of supra-molecular aggregates, complex fluids and models of interacting biopolymers
Key Findings
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Potential use in non-academic contexts
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Impacts
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Summary
Date Materialised
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Further Information:  
Organisation Website: http://www.cam.ac.uk