With the vision of a realistic simulation of material properties and processes and the expectation of a targeted design of catalytic materials Maria Veronica Ganduglia-Pirovano performs computational modelling and simulations employing state-of-the-art quantum mechanical calculations. Her interests are to model the complex structure of functional materials and to understand –at the molecular level– the nature of the (active) surface of a solid catalyst as well as the elementary steps of chemical reactions that take place on it.
