SCIENTIFIC
SCIENTIFIC
SCIENTIFIC
- structure, bonding, and reactivity in coordination chemistry, bioinorganic chemistry and metalloenzymology, organometallic chemistry
- physical inorganic chemistry, spectroscopy utilizing twelve orders of magnitude of electromagnetic radiation
- full repertoire of computational methodology for structural molecular chemistry force field, semi-empirical (NDDO and DFTB), ab initio (WFN and DFT) levels
- development of force fields, Hamiltonians, basis sets, density functionals
- potential energy surface mapping, atomic-scale kinetics and thermodynamics from stationary, Monte Carlo, molecular dynamics simulations
- ground and excited states of molecules, clusters, fibres, surfaces, crystals
- molecular graphics, animations, visualization of computed properties
- computational spectroscopy from electronic structure calculations
- synchrotron X-ray adsorption and small-angle scattering techniques
- dissemination of scientific research results at conferences, seminars, meetings and printed peer reviewed publications