| 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: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Chemistry |
| Organisation: |
University of Cambridge |
| Scheme: |
JREI |
| Starts: |
12 March 2002 |
Ends: |
31 March 2003 |
Value (£): |
199,750
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| EPSRC Research Topic Classifications: |
| Gas & Solution Phase Reactions |
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| EPSRC Industrial Sector Classifications: |
| Chemicals |
Creative Industries |
| Pharmaceuticals and Biotechnology |
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| Related Grants: |
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| Panel History: |
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Summary on Grant Application Form |
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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
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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 |
| Summary |
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| Date Materialised |
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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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| Project URL: |
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| Further Information: |
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| Organisation Website: |
http://www.cam.ac.uk |