The research of Francesco Buda is focused on the application and development of state-of-the-art computational tools to simulate key processes in photosynthesis by modelling, providing a novel theoretical interpretation for the efficient photo-induced charge separation in proteins and artificial mimics based on the coherent coupling between the electronic excitation and specific nuclear vibrational modes. He has translated the acquired understanding of the natural photosynthesis machinery into the design of artificial molecular and heterogeneous complexes able to combine the light-absorption, charge separation, and catalytic functionalities for solar to fuel conversion.