Abstract
This research focuses on the following four areas: multi-electron transfer processes; coupled quantum/molecular dynamics studies of protein electron transfer; quantum mechanical studies of DNA electron transfer processes; and inverse design of new materials. A theory for two-electron transfer reactions in Debye solvents was developed. The electron transfer processes are described in terms of diffusional motion along a one-dimensional reaction coordinate with tunneling transitions at the intersection points of the parabolas. Coupled quantum mechanics and molecular dynamics simulations were performed to investigate the role of secondary structure and small geometrical fluctuations on the long range electronic coupling in peptides. An inverse molecular design strategy was developed to assist in the development of new molecules with optimized properties.
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