"Mechanistic aspects of ultrafast photoprocesses in bioorganic systems"
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Excited-state dynamics of molecular systems plays a fundamental role in several
fields, such as reactive scattering, hot chemical reactions, transport
processes, photochemistry, and photophysics. In the last decade, computational
simulations have become an important tool to unveil reaction mechanisms in these
processes. In particular, semi-classical nonadiabatic dynamics simulations have
revealed complex scenarios, where multiple reaction pathways are in constant
competition among them and whose output is deeply dependent on details of a
manifold of potential-energy surfaces. In this talk, I will deliver an overview
of recent achievements in this field, including a critical appraisal of the
strengths and limitations of the available simulation methods. Special focus
will be laid on the deactivation dynamics of UV-excited nucleobases, a
phenomenon that may have played a central role for life evolution on Earth.