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 Outstanding Reviewer, RSC Chemical Science
  • 2022 EFRC, Center for Closing the Carbon Cycle (4C), U.S. Department of Energy
  • 2022 NSF Center for Advanced Molecular Architectures for Quantum Information Science, National Science Foundation (NSF)
  • 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 ]

  • Zhang, Z.; Hermans, I.; Alexandrova, A. N. Off-stoichiometric Restructuring and Sliding Dynamics of Hexagonal Boron Nitride Edges in Conditions of Oxidative Dehydrogenation of Propane. J. Am. Chem. Soc. 2023, DOI: 10.1021/jacs.3c04613.
  • Fuller, J. T.; Barnes, S.; Sadun, L.; Ajmera, P.; Alexandrova, A. N.; Sadun, A. Coenzyme Q10 trapping in mitochondrial Complex I underlies Leber’s Hereditary Optic Neuropathy.  Proc. Natl. Acad. Sci. 2023, accepted.
  • Shin, A. J.; Zhao, C.; Shen, Y.; Dickerson, C. E.; Li, B.; Bím, D.; Alson, L. K.; Atallah, T. L.; Alexandrova, A. N.; Diaconescu, P. L.; Campbell, W. C.; Caram, J. R. ­­Toward Liquid Cell Quantum Sensing: Ytterbium Complexes with Ultra-Narrow Absorption. 2023, submitted. DOI: 10.26434/chemrxiv-2022-vg4jr.
  • Nguen, H. M.; Morgan, H. W. T.; Chantarojsiri, T.; Kerr, T. A.; Yang, J. Y.; Alexandrova, A. N.; Luonard, N. G. Charge and Solvent Effects on the Redox Behavior of Vanadyl Salen-Crown Complexes. J. Phys. Chem. A 2023, DOI: 10.1021/acs.jpca.3c00827.
  • Wan, C.; Zhang, Z.; Dong, J.; Xu, M.; Pu, H.; Baumann, D.; Lin, Z.; Wang, S.; Huang, J.; Shah, A. H.; Pan, X.; Hu, T.; Alexandrova, A. N.; Huang, Y.; Duan, X. Amorphous nickel hydroxide proton conductive shell tailors local chemical environment on Pt surface for high-performance alkaline hydrogen evolution reaction. Nature Mater. 2023, DOI: 10.1038/s41563-023-01584-3.
  • Ramey, G.; Vargas, S.; De Alwis, D.; Alexandrova, A. N.; Distefano III, J.; Bloomingdale, P. An Artificial Intelligence Framework for Optimal Drug Design. 2022, DOI: 10.1101/2022.10.29.514379.
  • Zito, A. M.; Clarke, L. E.; Barlow, J.; Bím, D.; Zhang, Z.; Ripley, K.; Li, C.; Kummeth, A.; Leonard, M. E.; Alexandrova, A. N.; Brushett, F.; Jenny Y. Yang, J. Y. Electrochemical Carbon Dioxide Capture and Concentration. Chem. Rev. 2023, DOI: 10.1021/acs.chemrev.2c00681.
  • Zhang, Z.; Masubuchi, T.; Sautet, P.; Anderson, S. L.; Alexandrova, A. N. Hydrogen Evolution on FTO-Supported Ptn Clusters: Ensemble of Hydride States Governs the Size Dependent Reactivity. Angew. Chem. Int. Ed. 2023, 62, e202218210.
  • Kumari, S.; Masubuchi, T.; White, H.; Alexandrova, A. N.; Anderson, S. L.; Sautet, P. Electrocatalytic hydrogen evolution at full atomic utilization over ITO-supported sub-nano Ptn clusters: High, size-dependent activity controlled by fluxional Pt hydride species. J. Am. Chem. Soc. 2023, 145, 5834–5845.
  • Lavroff, R. H.; Wang, J.; White, M. G.; Sautet, P.; Alexandrova, A. N. Mechanism of Stoichiometrically Governed Titanium Oxide Brownian Tree Formation on Stepped Au(111). J. Phys. Chem. C 2023, 127, 8030-8040.
  • Cheng, D.; Wei, Z.; Zhang, Z.; Broekmann, P.; Alexandrova, A. N.; Sautet, P. Restructuring and activation of Cu (111) under electrocatalytic reduction conditions.  Angew. Chem. Int. Ed. 2023, 62, e202218575.
  • Eberhart, M. E.; Wilson, T. R.; Johnston, N.; Alexandrova, A. N. Geometry of charge density as a reporter on the role of protein scaffold in enzymatic catalysis: electrostatic preorganization and beyond.  J. Chem. Theor. Comput. 2023, 19, 694-704.
  • Poths, P.; Zandkarimi, B.; Alexandrova, A. N.; Jiminez-Izal, E. Pt:Ge ratio as a lever of activity and selectivity control of supported PtGe clusters in thermal dehydrogenation. ChemCatChem 2023, 15, e202201533.
  • Morgan, H. W. T.; Alexandrova, A. N. Structures of LaH10, EuH9, and UH8 superhydrides rationalized by electron counting and Jahn-Teller distortions in a covalent cluster model. Chem. Sci2023, 14, 6679-6687.
  • Poths, P.; Hong, Z.; Li, G.; Anderson, S. L.; Alexandrova, A. N. “Magic” sinter-resistant cluster sizes of Ptn Supported on Alumina. 2022, J. Phys. Chem. Lett. 13, 11044-11050. ChemRxiv
  • Poths, P.; Morgan, H. W. T.; Li, G.; Anderson, S. L.; Alexandrova, A. N. Promoter-poison partnership protects platinum performance in coked cluster catalysts. 2023, J. Phys. Chem. C. 127, 5376-5384.
  • Li, G.; Poths, P.; Morgan. H. W. T.; Masubuchi, T.; Alexandrova, A. N.; Anderson, S. L. Got Coke? Self-Limiting Poisoning Makes an Ultra Stable and Selective Sub-nano Cluster Catalyst. ACS Catal. 2023, 13, 1533-1544.
  • Dickerson, C. E.; Chang, C.; Guo, H.; Alexandrova, A. N. Fully saturated hydrocarbons as hosts of optical cycling centers. 2022, J. Phys. Chem. A. 126, 9644-9650, Special Issue – Physical Chemistry of Quantum Information Science. ArXiv
  • Morgan, H. W. T.; Alexandrova, A. N. High pressure phase transformations and electron counting in metal hexaborides. Inorg. Chem. 2022, 61, 18701-18709.
  • Lao, G.; Zhu, G.-Z.; Dickerson, C. E.; Augenbraun, B. L.; Alexandrova, A. N.; Caram, J. R.; Hudson, E. R.; Campbell, W. C. Laser spectroscopy of aromatic molecules with optical cycling centers: strontium (I) monophenoxides. 2022, J. Phys. Chem. Lett. 13, 11029-11035. ArXiv
  • Munarriz, J.; Zhang, Z.; Sautet, P.; Alexandrova, A. N. Graphite-supported Ptn Cluster Electrocatalysts: Major Change of Active Sites as a Function of the Applied Potential. 2022, ACS Catal., 12, 14517-14526. Download.
  • Wilson, T. R.; Morgenstern, A.; Alexandrova, A. N.; Eberhart, M. E. Bond bundle analysis of ketosteroid isomerase. 2022, J. Phys. Chem. B. 126, 9443-9456. Front journal cover article. Download.
  • Zhang, Z.; Wei, Z.; Sautet, P.; Alexandrova, A. N. Hydrogen-Induced Restructuring of a Cu(100) Electrode in Electroreduction Conditions. J. Am. Chem. Soc. 2022, 144, 19284-19293. INCITE Highlight paper.
  • Zito, A. M.; Bím, D.; Vargas, S.; Alexandrova, A. N.; Yang, J. Y. Designing Quinones for Electrochemical CO2 Capture from Dilute Streams. ACS Sus. Chem. Eng. 2022, 10, 11387-11395.
  • Barlow, J. M.; Clarke, L.; Zhang, Z.; Bím, D.; Ripley, K.; Zito, A.; Brushett, F.; Alexandrova, A. N.; Yang, J. Y. Molecular Design of Redox Carriers for Electrochemical CO2 Capture and Concentration. 2022, Chem. Soc. Rev., 51, 8415-8433. Download
  • Lavroff, R. H.; Morgan, H. W. T.; Zhang, Z.; Poths, P.; Alexandrova, A. N. Ensemble representation of catalytic interfaces: soloists, orchestras, and everything in-between. Chem. Sci. 2022, 13, 8003-8016.
  • Shah, A. H.; Zhang, Z.; Huang, Z.; Wang, S.; Zhong, G.; Wan, G.; Alexandrova, A. N.; Huang, Y.; Duan, X. Unriddling the role of alkali metal cations and Pt-surface hydroxide in alkaline hydrogen evolution reaction. Nat. Catal. 2022, 5, 923-933. Highlighted in Nat. Catal., DOI: 10.1038/s41929-022-00858-4.
  • Mitra, D.; Lasner, Z.; Zhu, G.-Z.; Dickerson, C. E.; Augenbraun, B. L.; Alexandrova, A. N.; Campbell, W. C.; Caram, J. R.; Hudson, E. R.; Doyle, J. M. Pathway Towards Optical Cycling and Laser Cooling of Functionalized Arenes. 2022, J. Phys. Chem. Lett., 13, 7029-7035. Download, ArXiv
  • 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. Nat. Chem. 2022, 14, 995-999.
  • Zhang, Z.; Zandkarimi, B.; Munarriz, J.; Dickerson, C. E.; Alexandrova, A. N. Fluxionality of Subnano Clusters Reshapes the Activity Volcano of Electrocatalysis.  ChemCatChem 2022, 14, e202200345, special issue Catalysts and Reactors under Dynamic Conditions for Energy Storage and Conversion.
  • Poths, P.; Alexandrova, A. N. Theoretical perspective on operando spectroscopy of fluxional nano-catalysts.  J. Phys. Chem. Lett. 2022, 13, 4321-4334.
  • Hassan, I.; Fuller, J. T.; Dippon, V.; Ta, A.; Danneman, M.; McNaughton, B.; Alexandrova, A. N.; Rovis, T. Improved Rh(III)-Catalysis by Through-Space Interactions via the Secondary Coordination Sphere of an Artificial Metalloenzyme. Chem. Sci. 2022, 13, 9220 – 9224.
  • Zhang, Z.; Kummeth, A. L.; Yang, J. Y.; Alexandrova, A. N. Inverse Molecular Design of Alkoxides and Phenoxides for Aqueous Direct Air Capture of CO2. Proc. Natl. Acad. Sci. 2022, 119, e2123496119.
  • Singh, S.; Romero, A. H.; Mella, J. D.; Eremeev, V. Munoz, E.; Alexandrova, A. N.; Rabe, K. M.; Vanderbilt, D; Munoz, F. First-principles design of high-temperature phonon-mediated superconductivity in two-dimensional Dirac semimetal Mg2B4C2. npj Quantum Materials 2022, 7, Article Number 37.
  • Xian, W.; Hennefarth, M. R.; Lee, M. W.; Do, T.; Lee, E. Y.; Alexandrova, A. N.; Wong, G. C. L. Histidine Mediated Ion Specific Effects Enable Salt Tolerance of a Pore Forming Marine Antimicrobial Peptide. Angew. Chem. Int. Ed.  2022, 61, e202108501, Hot Paper.
  • Guo, H.; Poths, P.; Sautet, P.; Alexandrova, A. N. Oxidation Dynamics of Supported Catalytic Cu Clusters: Coupling to Fluxionality. ACS Catal. 2022, 12, 818–827.
  • Poths, P.; Sun, G.; Sautet, P.; Alexandrova, A. N. Interpreting operando XANES of supported Cu and CuPd clusters in conditions of oxidative dehydrogenation of propane: dynamic changes in composition and size.  J. Phys. Chem. C. 2022, 126, 1972–1981.
  • Bím, D.; Navráti, M.; Gutten, O.; Konvalinka, J.; Kutil, Z.; Navráti, V.; Alexandrova, A. N.; Bařinka, C.; Rulíšek, L. Predicting Effects of Site-Directed Mutagenesis on Enzyme Kinetics by QM/MM and QM Calculations: A Case of Glutamate Carboxypeptidase II.  J. Phys. Chem. B. 2022, 126, 132-143.
  • Hennefarth, M. R.; Alexandrova, A. N. Advances in Optimizing Enzyme Electrostatic Preorganization.  Curr. Opin. Struct. Biol. 2022, 72, 1-8.
  • Ortiz, J. V.; Alexandrova, A. N.; Simons, J. Tribute to Alexander I. Boldyrev.  J. Phys. Chem. A 2021, 125, 9261-9263.
  • Lavroff, R. H.; Pennington, D. L.; Hua, A. S.; Li, B. Y.; Williams, J. A.; Alexandrova, A. N. Recent Innovations in Solid-State and Molecular Qubits for Quantum Information Applications. J. Phys. Chem. Lett. 2021, 12, 10742-10745 (printed also in JPC A/B/C).
  • Wilson, T. R.; Alexandrova, A. N.; Eberhart, M. E. Electron Density Geometry and the Quantum Theory of Atoms in Molecules.  J. Phys. Chem. A 2021, 125, 10622–10631.
  • Reilley, D. J.; Arraf, Z.; Alexandrova, A. N. Contrasting Effects of Inhibitors Li+ and Be2+ on Catalytic Cycle of Glycogen Synthase Kinase-3β. J. Phys. Chem. B. 2021, 125, 33, 9480–9489.
  • Vargas, S.; Hennefarth, M. R.; Liu, Z.; Alexandrova, A. N. Machine Learning to Predict Reaction Barriers from the Reactant State Electron Density. J. Chem. Theor. Comput. 2021, 17, 6203–6213.
  • Deng, J.; Lin, S-.C.; Fuller, J. T.; Zandkarimi, B.; Chen, H. M.; Alexandrova, A. N.; Liu, C. Electrocatalytic Methane Functionalization with d0 Early Transition Metals at Ambient Condition. Angew. Chem. Int. Ed. 2021, 60, 26630-26638.
  • Alexandrova, A. N.; Hartland, G. V. Revising Manuscripts: Trying to Make Everyone Happy.  J. Phys. Chem. A/B/C, 2021, DOI: 10.1021/acs.jpca.1c07066, 10.1021/acs.jpcb.1c07067, 10.1021/acs.jpcc.1c07068.
  • Hennefarth, M. R.; Alexandrova, A. N. Advances in Optimizing Enzyme Electrostatic Preorganization.  Curr. Opin. Struct. Biol. 2022, 72, 1-8.
  • 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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