A Hybrid QM/MM method with Polarizable Embedding: from Energies to Dynamics

In this Thesis we have shown that time-independent and time- dependent formulations of polarizable QM/MM approaches represent a powerful tool for the accurate modeling of photo-induced processes in (bio)molecular systems which interact with complex environments. When translated into efficient computa- tional codes, this tool can open the way of a more massive use in the interpretation of experimental data, as well as in the design of novel probes with the desired sensitivity to the surrounding environment to be applied in several fields, ranging from biology to materials science.