Main Research Themes
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Applications
liquid systems
- ionic liquids (IL)
- solvation and ions in solution
- aqueous phase
reactivity and catalysis
- group II catalysts
- frustrated acid-base pairs
- decomposition/combustion ionic liquids, bio-fuels
bonding
- hydrogen-bonding
- measures of chemical reactivity
- modern MO theory
Theory
Theory development
- the effective molecular orbital (EMO) method
- mixing QM and MD for liquids
- parameters for understanding chemical reactivity
Primary methods used
- ab-initio (DFT-D, MP2, CCSD(T), CBSQB3)
- Car-Parrinello dynamics (CPMD)
- Classical molecular dynamics (MD)
