Academic Staff

Teaching Responsibilities

Subject Coordination

• First Year Coordinator of Chemistry

Teaching

• CHE1GEN General Principles of Chemistry (Phys Chem topics)
• CHE1APL Applications of Chemistry (Phys Chem topics)
• CHE3 Bonding & Molecular Structure (quantum chemistry topic)
• CHE3 Molecular Design (computational chemistry topic)
• CHE3 Medicinal Chemistry (computational chemistry component)
• Honours/Masters Course in Computational Chemistry

Research Expertise

We are involved in a Nobel Prize winning field of research - computational chemistry. Our group carries out research using computers to solve chemical and biochemical problems. Computer calculations are carried out to model molecular structures, properties and spectroscopies, as well as energetics of reactions.

The ultimate goals of this research are:

1. The understanding of molecular properties as they relate to the electronic structure of molecule and atoms.
2. The application of computational quantum chemical methods to chemical and biochemical problems.

Computational quantum chemistry

Development and benchmarking of methods for the modeling of molecular properties and structures.

Magnetic, electric and optical properties

We aim to develop a deeper understanding of such molecular properties. Spectroscopies include IR, UV, Raman, NMR, Zeeman properties, polarizabilities, birefringences and higher-order optical-electric properties (e.g. hyperpolarizabilities and hypermagnetizabilities), amongst others.

Gas-phase chemistry

It is fundamental to chemical understanding to examine the structures and reactions of gas-phase molecules, ions and radicals. In effect, we are modelling mass spectrometry. Of particular interest are gas-phase basicities, acidities and proton affinities (PA) of important molecules such as amino acids. We also employ high-level computational methods to calculate accurate thermochemical properties of small molecules.

Applying quantum chemistry to biochemical research

Work in understanding biochemical process is directed in two areas: gas-phase studies of biologically important molecules (overlaps with gas-phase chemistry), and modelling of inhibitor-protein interactions. That is, computational drug design. This second area is carried out in collaboration with Prof. Bob Brownlee and Dr Belinda Abbott.

Transition metal chemistry

The metallocenes may be considered prototypes of many organometallic compounds. We have been involved in modelling the structure of these systems, which are a challenge for quantum chemical methods. We are also interested in investigating molecular properties of these interesting species. While the 50th anniversary of the discovery of ferrocene was recently celebrated, there remain many aspects of the chemistry and properties of ferrocene that are not clearly understood. Our research will address this.

We collaborate with a number of international and national research groups, including groups from Norway, Italy and the UK.

Enquiries about Ph.D. or postdoctoral positions are welcome at any time.

For further information visit the Wilson Research Group page