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Hazel Cox
Senior Lecturer in Chemistry (Chemistry)
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Research

Current research in the Cox group is focused on understanding the underlying chemical and physical reasons for the stability and reactivity of atoms and molecules using quantum theory. Current research is focused in three main areas:

1. Fundamental quantum chemical physics: exploring the fundamental interactions in three-body Coulomb systems. We use a novel series solution methodology to calculate highly accurate energies and wavefunctions that can be used to address fundamental chemical physical questions such as the emergence of molecular structure and the conditions for bound state stability.

2. Computation chemistry research: involving extensive collaboration with experimental chemists. This research provides essential insight into the structure, reactivity and spectroscopy of molecular complexes and also guides (gas phase) experimental design. We use a variety of techniques including density functional theory (DFT and TDDFT) and ab initio methods. Current projects involve:

  • Evaluating the influence of relativistic effects on the chemical bond and response properties such as NMR and electronic excitations
  • The optimisation of minima and transition state structures in elementary reaction steps of inorganic/organometallic complex bond activation and catalysis
  • Studying the structure, reactivity and spectroscopy of metal-ligand complexes.

3. Theoretical chemistry research: highlighting and addressing fundamental limitations in theoretical methods. Current projects involve the inadequacy of adiabatic time-dependent density functional theory (TDDFT) for some open-shell complexes.