Wednesdays @Hariri

Temporary Anions: Gateway States for Electron Transfer and Chemical Damage

Ksenia Bravaya

Junior Faculty Fellow, Hariri Institute for Computing
Assistant Professor, Department of Chemistry
Boston University

Abstract: The ability of molecules to efficiently capture electrons is utilized in many biological electron transfer processes, including photosynthesis, in photovoltaic devices, but it can also be destructive, e.g. DNA damage by low energy electrons. Commonly, the first step of the electron capture event is a formation of a temporary anionic state, metastable with respect to electron ejection.

In this talk I will introduce recently developed computational methods for prediction of the lifetime of these metastable states with the focus on computational challenges and solutions. I will also discuss the role of metastable states in the biological and bio-related systems including para-benzoquinone, a prototypical electron acceptor, and fluorescent proteins.

Bio: Ksenia Bravaya received her degree M.Sc. (2005) and Ph.D. (2008) in Chemistry from the Lomonosov Moscow State University, Russia. In 2009 she moved to University of Southern California to work with Professor Anna Krylov as a postdoctoral fellow. Since joining the Department of Chemistry at Boston University, Ksenia Bravaya has focused on development of new electric structure theory for excited, open-shell, and metastable-states, as well as continued her efforts in advancing the understanding of photochemical and photophysical processes in biological systems.