Valentina Cantatore


My work as postdoctoral research fellow in the Energy and Material department started in April 2015. The main focus of my research is to use computational chemistry tools (ab initio methods, DFT and Molecular Dynamics) to study graphene-based materials. The work in progress in this moment tackles the possible modifications that could be obtained in the (pristine or doped) graphene electronic structure by adsorption of atoms or molecules. The computational approach, that utilizes universal qualitative properties of supercell calculations employing periodic boundary conditions, is motivated by the search for a “socket-plug standard” with generic properties to exploit as local photo-electrocatalytic site or molecular sensor.
I carried out my university studies at University of Pisa (Italy) where in January 2014 I had also my PhD with a thesis focused on the simulation of photodynamics of azobenzene and azobenzene-derivative molecules. After the PhD I was PostDoc for one year at Universita’ del Piemonte Orientale (Alessandria, Italy) where I worked on the modeling of perovskite dye sensitized solar cells.

Published: Fri 04 Nov 2016.