computational chemistry

Are you interested in determining the structures of molecules and the mechanisms of their reactions? Would you like to do this using computer modeling? Then carrying out research in computational chemistry may be of interest to you.

Project 1

Free radical chemistry
Radicals are ubiquitous in chemistry and biology. Because they are reactive species, they are often difficult to study experimentally and therefore theory has a potentially useful role to play in their characterization. We are using computations to determine the factors that influence the stabilities and reactions of radicals.

Project 2

Peptide radical chemistry
Amino acids and peptides are clearly of great biological importance. We are carrying out calculations on the stabilities and reactions of peptide-related radicals, because of their implication in a number of human disorders such as atherosclerosis, as well as aging.

Project 3

Effect of solvation on radical stability and reactivity
Standard quantum chemistry computations refer to molecules and reactions in the gas phase. This provides important fundamental information, unmasked by the effect of interaction with solvent molecules. However, much of chemistry takes place in solution so it is desirable to understand the effect of solvation. We are interested in using computations to understand how the interaction with individual solvent molecules or with bulk solvent affects the stability and reactivity of radicals.

Project 4

Enzyme chemistry
A key function of the heme enzyme myeloperoxidase (MPO) is the production of HOCl, HOBr and HOSCN. These are strong oxidants with potent antibacterial properties. However, these species can also damage host tissue and be associated with human inflammatory diseases when produced at the wrong place, time or concentration. We are studying the mechanism of action in collaboration with Michael Davies from the Heart Research Institute.

Project 5

Development of improved theoretical procedures
The ability to predict reliable thermochemistry represents a very important application of computational quantum chemistry, and it is one of the major focuses of our research. We are particularly interested in developing improved formalisms incorporating new state-of-the-art procedures. At the other end of the scale, we would like to assess the performance of widely-used density functional theory methods such as B3-LYP and newer methods such as B2-PLYP.

Project 6

Metal-free hydrogenation
Hydrogenation is a very important process in chemistry. We are using theory to try to design systems in which transition-metal-free hydrogenations can occur with low energy requirements. Our recent work has led to the design of a zeolite catalyst predicted to provide a low-energy conversion of carbon dioxide to methanol, and to an aluminium halide catalyst predicted to convert toxic polychlorinated hydrocarbon waste materials to benign chemicals.