| EPSRC Reference: |
GR/L53120/01 |
| Title: |
IMPROVED ELECTROSTATICS FOR QUANTUM MECHANICAL HYBRID MODELLING OF CONDENSED PHASE REACTIVITY |
| Principal Investigator: |
Burton, Dr NA |
| Other Investigators: |
|
| Researcher Co-Investigators: |
|
| Project Partners: |
|
| Department: |
Chemistry |
| Organisation: |
Victoria University of Manchester, The |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 October 1997 |
Ends: |
31 March 1999 |
Value (£): |
51,631
|
| EPSRC Research Topic Classifications: |
| Catalysis & Applied Catalysis |
|
|
| EPSRC Industrial Sector Classifications: |
| No relevance to Underpinning Sectors |
|
|
| Related Grants: |
|
| Panel History: |
|
|
Summary on Grant Application Form |
|
This research project will develop and implement a new strategy to accurately model condensed phase reactivity. In this proposed scheme, the most important reactive region of the system will be modelled with a range of quantum mechanical methods. The electrostatic effects due to the environment due to the environment will be explicitly modelled using multipole expansions of charge density enabling larger and more realistic studies of reactivity and chemical catalysis in the condensed phase to be carried out.
|
|
Key Findings |
|
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
|
|
Potential use in non-academic contexts |
|
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
|
|
Impacts |
|
| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
|
| Date Materialised |
|
|
|
|
Sectors submitted by the Researcher |
|
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
|
| Project URL: |
|
| Further Information: |
|
| Organisation Website: |
|