Skip Navigation | ANU Home | Search ANU
Skip Navigation | ANU Home | Search ANU
We carry out computer-based calculations which use quantum chemical methods, primarily Density Functional Theory (DFT), to explore the molecular structure, bonding and reactivity of inorganic, bioinorganic and organometallic compounds, particularly those involving transition metal ions.
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.
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.
Rob Stranger graduated and received his PhD from the University of Tasmania.
Research Officers |
|
Postdoctoral Fellows |
|
PhD Candidates |
Metal-metal interactions are very common in dinuclear and polynuclear metal complexes and play an important role in determining their magnetic, electronic and catalytic properties.
A large number of fundamental chemical processes require the activation or cleavage of strong bonds in small, inert molecules.
A detailed understanding of the structure and function of Photosystem II (PSII) which is responsible for the light-induced oxidation of water to O2, remains elusive despite the intense scrutiny to which this protein complex has been subjected.