Quantum mechanics is often used to investigate the effects of a change of molecular architecture or chemical substitution at the micro level, and of electronic properties at the macro level. Work conducted by the Chemistry Group facilitates the understanding of physico-chemical attributes of many small and large molecules, forms a basis to anticipate their behavior in complex systems, and successfully predicts properties of systems of interest.

Furthermore, quantum mechanical calculations and classical approaches such as molecular dynamics are being used by the Chemistry Group to predict pathways and parameters in the synthesis of drugs, including parameters related to the solvent effect.