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Spiridoula Matsika, Temple University 

Title: Modeling photon and electron driven damage in the building blocks of nucleic acids

Abstract:

UV and ionizing radiation can lead to different types of damage in DNA/RNA. Of particular interest in our work are photoinitiated processes driven by UV radiation,  as well as electron driven damage caused by secondary electrons produced by ionizing radiation. Theoretical modeling using quantum chemistry methods can be used to better understand the fundamental steps involved in these processes. A common theme in these processes is the involvement of multiple electronic states leading to nonadiabatic events. In this talk we will discuss recent advances in modeling photon and electron driven processes  in nucleobases, the building blocks of nucleic acids, using sophisticated electronic structure methods and nonadiabatic dynamics.