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Details of Grant 

EPSRC Reference: GR/M96704/01
Title: ROPA: NEW DENSITY FUNCTIONALS
Principal Investigator: Handy, Professor N
Other Investigators:
Researcher Co-Investigators:
Project Partners:
Department: Chemistry
Organisation: University of Cambridge
Scheme: ROPA
Starts: 11 January 2000 Ends: 10 January 2002 Value (£): 80,302
EPSRC Research Topic Classifications:
Chemical Structure
EPSRC Industrial Sector Classifications:
No relevance to Underpinning Sectors
Related Grants:
Panel History:  
Summary on Grant Application Form
New parameterised density functionals will be constructed through a least-squares iterative Kohn-Sham fitting procedure to a lar quantity of energetic and molecular property data. The form of the functional is important. The functionals will Le used in a variety of molecular studies.
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: http://www.cam.ac.uk