Alexandrova, Anastassia N.

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Structural Biology

Contact Information

607 Charles E Young Dr East / Young Hall 2077B UCLA, Los Angeles, CA 90095
(310) 825-3769
Student Office: Young Hall 3051
(310) 206-3215

Short Biography

Dr. Alexandrova obtained a B.S./M.S. Diploma in chemistry from Saratov University, Russia. Then, she briefly was a researcher at Vernadskii Institute of the Russian Academy of Sciences in Moscow, Russia. She obtained her Ph.D. in theoretical physical chemistry from Utah State University with Professor Alexander Boldyrev. Her doctoral work was on novel small inorganic clusters and development of general theory of chemical bonding. She was a Postdoctoral Associate in computational biochemistry at Yale University, with Professor William Jorgensen, and then an American Cancer Society Postdoctoral Fellow in biophysics with Professor John Tully, also at Yale. She joined the UCLA faculty in 2009. The focus of her laboratory is computational and theoretical design and multi-scale description of new materials.

Research Interests

The principal effort of our research program is the design of new functional materials (heterogeneous catalysts, artificial metalloenzymes, alloys, quantum materials, qubits), guided by insights into electronic structure and chemical bonding. Since we are interested in materials' functions, we model materials and interfaces in a maximally realistic way, often playing with ensembles of many metastable states of the system emerging only in conditions of practical use. This is particularly prominent in heterogeneous catalysis on highly dynamic interfaces, where we introduced a new paradigm of ensembles of many states of the catalyst governing the show, resulting in a breakdown of quite a few rules of catalysis.

We develop the necessary multi-scale modelling methods, which combine quantum mechanics, statistical mechanics, sometimes empirical approaches, and are powered by algorithms of artificial intellegence and machine learning. Both applied and method-development efforts are prominent in the group, and we are a warm home for students of many different backgrounds, from chemistry and biochemistry, to physics, computer science, and applied mathematics. We collaborate with experimental laboratories in catalysis, surface science, spectroscopy, and molecular biology.

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Honors & Awards

2020 ACS  PHYS Early Career Award in Theoretical Chemistry 
2019 UCLA Distinguished Teaching Award for Senate Faculty
2018 Undergraduate Research Faculty Mentor Award, UCLA
2016  Hanson-Dow Award for Excellence in Teaching, UCLA
2016  Herbert Newby McCoy Award for excellence in faculty research, UCLA
2016  Fulbright Fellow
2015  Rising Star Award of the WCC American Chemical Society
2014  NSF Career Award
2013  Sloan Research Fellowship
2011  DARPA Young Investigator Award
2011  American Chemical Society YCC Leadership Development Award
2008-2010  American Cancer Society Postdoctoral Fellowship
2005  Utah State University Robins Award: Graduate Research Assistant of the Year
2005  The Excellence Award of the Chemical Computing Group of the American Chemical Society
2004-2005  USU School of Graduate Studies Dissertation Fellowship
2004-2005  Claude E. ZoBell Scholarship
2000  M.S. Honor Diploma (Summa cum laude)
2000  Winner of the Russian Regional Student Olympiad in Chemistry
1997-1999   The Scholarship of the Government of Russian Federation for outstanding scientific and academic achievements


[ Selected Recent Publications ]

  •  Robinson, P. J.; Valentine, M. E.; Granmore, A.; Drichko, N.; Chamorro, J. R.; Rosa, P. F.; McQueen, T. M.; Alexandrova, A. N. Dynamical Bonding Driving Mixed Valency in a Metal Boride. 2020, Angew. Chem. Int. Ed., VIP article, accepted. Download.
  • Zhang, Z.; Zandkarimi, B.; Alexandrova, A. N. Ensembles of metastable states govern heterogeneous catalysis on dynamic interfaces.2020, Acc. Chem. Res., 53, 447-458. Download
  • Kang, K.; Fuller, J.; Reath, A. H.; Ziller, J. W.; Alexandrova, A. N.; Yang, J. Y. Installation of an Oriented Electric Field by Non-Redox Active Cations in Transition Metal Complexes. 2019, Chem. Sci., 10, 10135-10142. Download 
  • Wang, S.; Chiang, N.; Guo, H.; Wattanatom, N.; Barr, K.; Alexandrova, A. N.; Weiss, P. S. Photoinduced Carrier Distribution in Titanyl Phtalocyanine Monolayers. 2019, Chem. Mater., 31, 10109-10116. Download 
  • Liu, G.; Poths, P.; Zhang, X.; Zu, Z.; Marshall, M.; Alexandrova, A. N.; Bowen, K. H. CO2 Hydrogenation to Formate and Formic Acid by Bimetallic Palladium-Copper Hydride Clusters. 2020, J. Am. Chem. Soc., accepted. Download
  • Halder, A.; Ha, M.-A.; Zhai, H.; Alexandrova, A. N.; Vajda, S. Oxidative Dehydrogenation of Cyclohexane on Pd vs. Cu Clusters: Selectivity Control by Specific Cluster Dynamics. 2020, ChemCatChem, accepted, Highly Important Paper - Front CoverDownload 
  • Reilley, D. J.; Hennefarth, M. R.; Alexandrova, A. N. The Case for Enzymatic Competitive Metal Affinity Methods. 2020, ACS Catal., View Point Article, 10, 2298-2307. Download
  • Gorey, T. J.; Zandkarimi, B.; Li, G.; Baxter, E. T.; Alexandrova, A. N.; Anderson, S. L. Coking-Resistant Sub-Nano Dehydrogenation Catalysts: Ptn/SiO2 vs. PtnSnx/SiO2 (n = 4, 7). 2020, ACS Catal., 10, 4543-4558. Download
  • Guo, H.; Sautet, P.; Alexandrova, A. N. Reagent Triggers Isomeriszation of Fluxional Cluster Catalysts via Dynamic Coupling. 2020, J. Phys. Chem. Lett., 11, 3089-3094. Download

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