Faculty Spotlight: Anastassia Alexandrova

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The department would like to congratulate Professor Anastassia Alexandrova, who was recently promoted to the rank of Associate Professor, effective July 1, 2015.

Short Biography
Born in USSR, Prof. Alexandrova obtained her B.S./M.S. degree with highest honors from Saratov University, in 2000. In 2005, she obtained her Ph.D. in Theoretical Physical Chemistry from Utah State University. After graduation, she was a Postdoctoral Associate, and then an American Cancer Society Postdoctoral Fellow at Yale University. Prof. Alexandrova joined the Faculty of the Department of Chemistry and Biochemistry, UCLA, and CNSI in 2010, and has been promoted to the rank of Associate Professor, effective July 1, 2015.

Anastassia Alexandrova (Center, Red Shirt), with her daughter and some of her research group members

Selected Awards & Honors
2014 Professor of the Year, UCLA BruinLife Yearbook
2013 Alfred P. Sloan Research Fellowship
2011 DARPA Young Faculty Award
2011 American Chemical Society YCC Leadership Development Award



Design of artificial enzymes Enzyme evolution

The Alexandrova Group aims at designing catalysts that mimic natural enzymes in catalytic strategies, but catalyze reactions that interest humankind. This effort is presently fundamental. However, eventually, it might lead to unprecedented catalytic processes, green, efficient, and inexpensive, used at an industrial scale. The philosophy of this area of research is that the effort is largely done in silico, and experiment is invoked only at the end of the workflow to check theoretical predictions. Modeling of enzymes is done with atomistic and electronic insight. The group develops fast techniques for mixed quantum-classical simulations and design.

Clusters, Surfaces, Catalysis
The Alexandrova Group works on fundamental understanding of small clusters in the gas phase, and deposited on supporting surfaces. Such systems present the last frontier of inorganic chemistry, in terms of their electronic structure and chemical bonding. In addition, they are exceptionally promising catalysts, due to many unique electronic characteristics. The group’s goal is to bring electronic structure rationale to understanding such catalytic materials, interpretation of experimental data, and design of new catalysts, with the ambition to remove the traditional empiricism from the field. Catalytic processes of current interest are selective dehydrogenation and coke gasification. Methodology involves Density-Functional Theory and ab initio, as well as their in-house mixed quantum-classical algorithms for multi-sale simulations, and tools for finding the global minima on the potential energy surfaces of clusters.