Theoretical and Computational PhotoChemistry

Computational Photochemistry, Photophysics and Spectroscopy of Photoresponsive Molecular Materials

Development and application of computational tools for modelling accurate photoinduced dynamics of complex photoresponsive molecular systems in realistic conditions, including their underlying multi-pulse transient spectroscopies at various spectral regimes, spanning the NIR-VIS-UV-Xray spectral window. The aim is not only to obtain a reproduction/interpretation of experimental data, but to build predictive models and provide a deeper understanding of the phenomena that are investigated. Eventually, the characterization and analysis of photoactive molecular materials (from simple isolated molecules to biological photoreceptors and complex molecular architectures including environment effects) is employed for the design of novel and smart materials (e.g., photochromic systems, molecular switches, etc) with tailored properties, encompassing a tunable photophysics and a controlled (photo)reactivity. This is achieved by using a worldwide unique set of tools in Computational (Photo)Chemistry and Spectroscopy that is developed by the group.