Theoretical Development and Modeling of Structural/ Environmental Effects in Electron Transfer Reactions

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This research involves the development and application of state-of- the-art theoretical chemistry to effectively calculate quantum mechanical observables for complex systems involving solvent and ionic species. The ability to answer questions involving complex molecular systems that involve solvent and ionic species will significantly enhance the fields of bioorganic and medicinal chemistry. Two difficulties have impeded progress towards this goal. The first has been the inability to calculate efficiently systems of sufficient size to be of interest to a broad range of fundamental biological processes. The second has been the problem of coupling a meaningful description of the effects of solvent to a quantum mechanical calculation. This research aims to 1) develop accurate models for the inclusion of solvent effects in quantum mechanical calculations, and 2) test such models on an experimentally studied electron transfer reaction. Principle areas targeted for interactive activities include: 1) research being carried out in theoretical chemistry; 2) teaching a graduate-level computational chemistry course. (This course will be a new addition to the chemistry curriculum at UCSD and as such will be an overview course to pique interest in the subject among faculty and students. Future goals include expansion of the course to allow student initiated projects to be developed and formalization of the degree requirements in harmony with the existing chemistry curriculum.); and 3) offering a seminar course (open forum - informal instruction) involving a weekly seminar series for one quarter at UCSD in which women scientists in various chemistry-related fields (academic and industrial), will be invited to give talks.