Alexandrova, Anastassia N.


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

  • 2022 INCITE Award – DOE Innovative and Novel Computational Impact on Theory and Experiment
  • 2021 Utah State University, Department of Chemistry and Biochemistry Alumni Achievement Award
  • 2021 Max Planck-Humboldt Medal (jointly by the Max Planck Society and the Alexander von Humboldt Foundation, Germany)
  • 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

Representative Publications

[ Selected Recent Publications ]

  • Zhu, G.-Z.; Augenbraun, B. L.; Dickerson, C. E.; Frim, M.; Lao, G.; Lasner, Z.; Mitra, D.; Alexandrova, A. N.; Campbell, W. C.; Caram, J. R.; Doyle, J. M.; Hudson, E. R. Functionalizing Aromatic Compounds with Optical Cycling Centers. 2022, Nature Chemistry. Download
  • Dickerson, C. E.; Guo, H.; Zhu, G.; Hudson, E. R.; Caram, J. R.; Campbell, W. C.; Alexandrova, A. N. Optical Cycling Functionalization of Arenes, 2021, J. Phys. Chem. Lett., 12, 3989-3995. Download
  • Dickerson, C. E.; Guo, H.; Shin, A. J.; Augenbraun, B. L.; Caram, J. R.; Campbell, W. C.; Alexandrova, A. N. Franck-Condon tuning of optical cycling centers by organic functionalization. 2021, Phys. Rev. Lett., 126, 123002. Download
  • Zandkarimi, B.; Poths, P.; Alexandrova, A. N. When Fluxionality Beats Size Selection: Acceleration of Ostwald Ripening of Sub-Nano Clusters. 2021, Angew. Chem. Int. Ed., 60, 11973-11982. Download
  • Bím, D.; Alexandrova, A. N. Local Electric Fields as a Natural Switch of Heme-Iron Protein Reactivity. 2021 ACS Catal.,11, 6534-66 546. Download
  • Bím, D.; Alexandrova, A. N. Electrostatic Regulation of Blue Copper Sites. 2021, Chem. Sci., accepted.
  • Hennefarth, M. R.; Alexandrova, A. N. Direct Look at the Electric Field in Ketosteroid Isomerase and its Variants. 2020, ACS Catal., 10, 9915-9924, Download.
  • Morgensetern, A.; Jaszai, M.; Eberhart, M. E.; Alexandrova, A. N. Quantifying Electrostatic Preorganization in Enzymes Using the Geometry of Charge Density. 2017, Chem. Sci., 8, 5010-5018.
  • Zhang, Z.; Cui, Z.; Jimenez-Izal, E.; Sautet, P.; Alexandrova, A. N. Hydrogen Evolution on Restructured B-rich WB: Metastable Surface States and Isolated Active Sites. 2020, ACS Catal., 10, 13867-13877. Download
  • Venegas, J.; Zhang, Z.; Agbi, T.; McDermott, W.; Alexandrova, A. N.; Hermans, I. Why Boron Nitride is such a Selective Catalyst for the Oxidative Dehydrogenaiton of Propane. 2020, Angew. Chem. Int. Ed., VIP article, 14, 16527-16535. 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., 142, 7930-7936. Download
  • 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, 59, 10996-110022. 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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