Our research at a glance

We conduct research in Theoretical Chemistry

We develop and apply theoretical methods for modelling the electronic structure of molecules. These methods enable us to gain insights into experimental observations and to predict molecule’s behaviour with quantitative accuracy when an experiment is not feasible (e.g., due to ultrashort life span of a reaction intermediate or an excited species). The high predictive power of our methods emanates from their “ ab initio ” nature (meaning “from first principles”): these methods are derived from Quantum Mechanics and are entirely free from empirical fitting against experimental data.

Our methods enable us to extract chemical information from a wide range of experimental spectra, to gain in-depth knowledge of the behaviour of molecules in excited states, to obtain mechanistic details of chemical reactions, and to assess the nature and the extent of non-covalent interactions in molecular assemblies that drive chemical and biochemical processes.