| EPSRC Reference: |
GR/L31340/01 |
| Title: |
ELECTRONIC STRUCTURE AND CHEMICAL PROCESSES IN MOLECULES AND SOLIDS |
| Principal Investigator: |
Allan, Professor NL |
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| Department: |
Chemistry |
| Organisation: |
University of Bristol |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
17 February 1997 |
Ends: |
16 February 2000 |
Value (£): |
50,000
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Summary on Grant Application Form |
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We seek powerful hands-on computing resource for two active and complementary research groups to carry out state-of-the-art computational work as follows: JG (i) implementation of novel approach to the solution of the 'non-orthogonality problem', using irred reps of GL(N) and its incorporation into the spin-coupled (SC) code. Several applications using the new code are described including the study of N-S heterocyclic systems S3N2+, S4N3+, S4N4++ etc, and studies of catalysis in which a model is developed for the chemisorption of H2 onto the (111) surface of Ni. A further development of the SC method is described involving a semi-empirical code which may be used to study complex chemical processes in large systems such as the formation of peptide links between amino acids. NLA: Modelling the perfect and defective properties of complex solids using a combination of lattice statics and dynamics, ab initio calculations, molecular dynamics and Monte Carlo simulations. Three main areas are proposed: (i) free energy simulations over wide ranges of temperatures and pressure, (ii) disorder in polar solids at high temperatures, (iii) electronic structure, magnetism and bonding in perfect and doped transition metal compounds.
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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.bris.ac.uk |