Research Interests

Our research interests span the following broad areas:

• The calculation of molecular and crystal properties from quantum theory
• The analysis and interpretation of scattering or diffraction data
• Writing programs to efficiently solve the equations of quantum theory for molecules and crystals
• Devising ways to incorporate experimental data directly into the equations of quantum theory
• Calculating properties of biological proteins using quantum and classical molecular models

Our group is specifically interested in:

• Accurate calculations using CI, MCSCF, and CCSD for small molecules
• Transition metal complexes
• Systems with open shells
• Systems where spin-orbit effects are important
• Molecular crystals, and how to use diffraction data to understand and predict their properties
• The incorporation of experimental scattering data (especially X-ray, polarised neutron, electron, e-2e, and Compton scattering data) into the procedure for calculation of electronic wavefunctions
• The development of re-usable object-oriented libraries for quantum chemistry
• The investigation of ion channel proteins, especially the mechanism and modelling of ion conductance as a function of structure and channel gating
• Visualisation of the volumes of molecules in molecular crystals using hirshfeld surfaces, decorated hirshfeld surfaces, and "fingerprints"

• Tonto - an object oriented quantum chemistry package