| In the first part of the dissertation, several non-phenomenological density matrix treatments of electron transfer reactions in condensed phases are developed and examined. A strategy for estimating vibrational relaxation time constants from molecular dynamics simulations was formulated and tested in the electron transfer reaction in the bacterial photosynthetic reaction center from Rps. viridis. In the second part, the quantized classical path approach was applied to the calculations of the quantum corrections to the classical free energy profile and the corresponding rate constants for the hydride tunneling reaction in the liver alcohol dehydrogenase. Isotope effects in this reactions were also analyzed. |
