| EPSRC Reference: |
GR/L89686/01 |
| Title: |
FROM ELECTRONIC STRUCTURE TO SOLUTION CHEMISTRY AND COMPLEX FLUIDS |
| Principal Investigator: |
Handy, Professor N |
| 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: |
Standard Research (Pre-FEC) |
| Starts: |
29 June 1998 |
Ends: |
28 June 2000 |
Value (£): |
69,033
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| EPSRC Research Topic Classifications: |
| Chemical Structure |
Gas & Solution Phase Reactions |
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| EPSRC Industrial Sector Classifications: |
| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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Using the unifying framework of density functional theory (DFT), and statistical and optimisation techniques, the investigators will address the following theoretical tasks:(a) Improve the Kohn-Sham density functional approach to the electronic structure of molecules by developing new exchange-correlation functionals and new methodologies for handling large molecules, and extend DFT to obtain excitation energies via the frequency-dependent polarizability.(b) Develop a systematic theory of intermolecular forces taking into account molecular shape, and providing a proper interpolation between short-range repulsion and long-range dispersion interactions.(c) Develop improved optimisation techniques for an efficient exploration of energy landscapes associated with clusters, glasses and protein folding.(d) Provide a systematic statistical theory of effective forces between electric double-layers around colloidal particles, clay platelets and flexible membranes, and investigate the resulting phase behaviour of colloidal suspensions and self-assembling surfactant systems.(e) Apply state-of-the-art ab initio (Car-Parrinello) Molecular Dynamics simulations to a first principles investigation of chemical reactions in aqueous solutions, using appropriate methods to account for dynamical constraints.
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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 |