Research in the Theory, Modelling and Simulation group involves the characterisation of chemical processes at the molecular level, development of new computational methods, and computational design and characterisation of new materials. Emphasis is placed on using increasingly realistic theoretical models incorporating long-range interactions, solvation, and dynamic effects via hybrid methodologies. The results of these studies provide the most fundamental understanding of chemical processes and guide experimentalists in the interpretation of their measurements and in the design and synthesis of new molecules and materials. Naturally there is a very strong coupling with inorganic and organic synthetic and characterization activities and with physical chemistry experimentation.

see also: chemistry, modelling, research