Rob obtained his BSc(Hons) from the University of Tasmania in 1979 and went on to complete a Diploma of Education in 1980. From 1981 to 1983 he was employed by the Tasmanian Education Department as a Maths/Science teacher in the Secondary-School/College system. Following this, he went back to the University of Tasmania to undertake postgraduate studies and obtained a PhD in Chemistry in 1987. From 1987 to 1989 he undertook postdoctoral studies at the Research School of Chemistry (ANU) in the Inorganic Spectroscopy group of Professor Elmars Krausz.
In the latter half of 1989, he was appointed as a lecturer in the Department of Chemistry at the University of Queensland and in 1995 moved to a similar position in the Department of Chemistry at ANU. In 1996 he was promoted to Senior Lecturer, in 2000 to Reader, and in 2003 to Professor. He is a Chief Investigator in the Australia-China Joint Research Centre for Functional Molecular Materials and a Fellow of the Royal Australian Chemical Institute.
We use quantum chemical methods, primarily Density Functional Theory (DFT), to explore the molecular structure, bonding and reactivity of chemical systems, particularly those involving transition metal ions. Transition metal complexes exhibit an enormous variety of structures including classic inorganic coordination compounds, polynuclear transition metal clusters, organometallic complexes and the metal sites in metalloproteins.
The calculation of the electronic structure and properties of these structures however, remains a challenging area of study due to the open-shell nature of many of these systems. Even with the enormous developments in computer hardware, electronic structure calculations on open-shell metal systems using ab initio molecular-orbital methods are still a formidable task, due to the high level of electron correlation present, and really only feasible on the simplest systems. The development of very fast desktop computers and highly efficient computer algorithms in recent years has resulted in DFT becoming an extremely powerful and reliable theoretical technique, ideally suited to the study of transition metal systems, including their structural, magnetic and spectroscopic properties.
Because of the computational expediency of DFT methods, even large structures can be easily handled. Furthermore, the inclusion of electron correlation implicit within DFT ensures that the calculated properties are often in as good or even better agreement with experiment than high-level ab initio methods. More recently, the development of hybrid QM/MM and QM/QM methods has allowed calculations on extremely large systems containing many hundreds or even thousands of atoms, making it now possible to treat biomolecules containing metal ions. Transition metal ions also play a crucial role in a number of important industrial and biological processes, and increasingly DFT is emerging as an indispensable theoretical tool to probe the mechanistic and energetic aspects underlying these processes.