| EPSRC Reference: |
GR/M74627/01 |
| Title: |
COMPUTATION AND INFORMATION IN THE MOLECULAR SCIENCES |
| Principal Investigator: |
Durham, Dr P |
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| Department: |
Computational Science & Engineering |
| Organisation: |
STFC Laboratories (Grouped) |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 July 1999 |
Ends: |
30 June 2002 |
Value (£): |
200,804
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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Ab Initio quantum mechanical descriptions of electronic structure lies at the heart of the computational molecular sciences using the basic laws of physics to determine the structure of molecules by means of well-defined approximation schemes. The programme will combine research into the fundamental theoretical apparatus for molecular electronic structure studies with the development of techniques for the effective exploitation of contemporary and emergent computer hardware together with applications in certain key areas, such as van der Waals interactions, intramolecular hydrogen bonding and solvation effects. Particular emphasis will be given to the problem of accurately describing the effects of electron correlation in molecules via modern-many-body methods; to the electronic structure of molecules containing heavy atoms for which the effects of relativity are known to be important; to the use of systematic approximation techniques to establish new standards. Effective collaboration in the UK, in Europe and internationally will be fostered. Dissemination of information in the computational molecular science will involve not only scientific publications but also the organisation of conferences and workshops such as the highly successful Quantum Systems in Chemistry and Physics series now entering its fourth year.
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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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