Our interests lie in the use of computers to understand inorganic chemistry and spectroscopy.
The deformation density is the difference in the electron density due to bond formation.
Experimentally it must be obtained by subtracting atomic densities from the molecular density. Whilst this gives valuable information about the topology and nature of the bonding, as chemists we tend to imagine molecules as built from fragments such as functional groups and ligands rather than atoms. In this project, we will compute deformation densities using fragment densities. We will use this to directly probe the σ and π bonding properties of ligands and build a fundamental and full understanding of the spectrochemical series.
New strategies for modelling plyoxometalates
The recent development of nanomaterials and the ever widening scope of applications and outlooks involving these molecules is the most rapidly moving domain of science and industry and has made this field of investigation the new frontier of chemical research. Polyoxometalates are prototypical of these nanomaterials, displaying a versatility that raises interest in various domains of catalysis, magnetism, medical biology, functional materials and topology.
In this project, we will develop a new, global framework for predicting the structures of
polyoxometalates and for evolving the fundamental link between their structural and spectroscopic properties.
The origin of colour in complexes
The varied colours of transition metal complexes have long fascinated chemists. Interest in the geometries of excited states involved in photochemical reactions has focussed this curiosity. Measurement of the electronic absorption spectrum remains the most direct method for studying the electronic energy levels and the bonding in compounds.
We have recently developed a methodology for simulating the spectral trace from first principles based on time-dependent density functional theory. In this project, we will expand this model to allow prediction of optical rotation and circular dichroism in bioinorganic complexes.
Education in chemistry (with Dr Siggi Schmid)
This is a time of rapid evolution of educational techniques with many exciting developments. We are experiencing a move towards ‘student centred’ education rather than ‘teacher centred’ education, along with ‘research led teaching’ and the increasing integration of information technologies into the curriculum. How do we best design on-line learning materials and how do we find out whether they do what we expect? Research projects in this area will focus on the learning context of our First Year Chemistry units. Use will be made, e.g., of student surveys and focus groups to probe relevant issues and develop an exciting and effective learning environment for First Year Chemistry students.
For further information, please contact:
School of Chemistry
University of Sydney NSW 2006
Phone: +61 2 9351 2731