Hunt Research Group
The Hunt Research Group is a theoretical and computational chemistry group which carries out theoretical development and computational modeling. Our research is focused towards understanding the chemistry and physics associated with solvation, catalytic processes and non-adiabatic events. We are pursuing a number of interesting applications in inorganic chemistry which include ionic liquids, group II and III catalysis and unusual bonding in inorganic complexes.
Latest News
MSci Results
Both Claire and Rachael have finished with first class honours, well done!
Main Research Themes
Applications
liquid systems
- ionic liquids
- solvation
- ions in solution
reactivity and catalysis
- Mg and Na as catalysts
- Y catalysts
- acids and bases
- measures of chemical reactivity
- chemistry involving boron
Coding and theory development
- EMO method
- QM and MD for liquids
- parameters for understanding chemical reactivity
Primary methods used
- standard ab-initio (B3LYP,MP2, CCSD(T), CBSQB3)
- Car-Parrinello dynamics
- Classical molecular dynamics
Research Areas
Our computational and theoretical group works in close collaboration with a number of experimental groups toward improving and understanding a variety of chemical processes.- Investigation of ionic liquids and the properties of solvated species in association with Prof Tom Welton.
- The investigation and improvement of catalysts.
Developing group II metal catalysts in association with Dr Mike Hill these are then employed in natural product synthesis within the group of Prof Tony Barrett.
Developing Yttrium catalysts for the production of biodegradeable plastics in assiociation with Dr Charlotte Williams
- Understanding the combustion of bio-fuels in engines in association with Prof Alex Taylor and Dr Yannis Hardalupas in the Department of Mechanical Engineering.
- A key component of our research involves developing methods for interpretating the electronic structure from quantum chemistry and ab-initio molecular dynamics.