"Computational Studies of Light-Induced Processes: from Chemistry to Spectroscopy"

Conference "Computational Studies of Light-Induced Processes: from Chemistry to Spectroscopy", Prof. Ivan RIVALTA, Dipartimento di Chimica Industriale “Toso Montanari” , Università di Bologna, Italie, organisé par l'IPCMS

Abstract :

Theoretical simulations can provide fundamental insights into atomistic structures, dynamics and photophysical/photochemical properties of light-sensitive molecular systems, yielding to sound interpretation of experimental spectroscopic data and potentially allowing in silico design of new materials with tailored optical properties. Achieving a good accuracy for such simulations is challenged by the multiscale and complex nature of the involved phenomena, requiring combination of various advanced techniques of computational chemistry. In this presentation, I will illustrate our computational studies on photo-induced processes going from isolated small molecules to aggregated chromophoric units in realistic environments.