Biophysics, Chemical & Macromolecular Physics

Interaction of water with ionizing radiation (in addition to direct DNA damage) is causing radiation damage in living organisms and it is also important for nuclear waste treatment. Upon photoionization in water a quasi-free electron and a cationic hole are formed. The dissertation work is aimed at following their ultrafast reactive dynamics using ab initio molecular simulations. In addition, quantum chemistry methods will be employed to study direct ionization of DNA and its components in the aqueous environment.