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Anastassia Alexandrova, CV 1

Anastassia N. Alexandrova Curriculum Vitae

Department of Chemistry and Biochemistry University of California – Los Angeles 607 Charles E. Young Drive East, Box 951569 Los Angeles, CA 90025-1569 Phone: +1 (310) 825-3769 E-mail: [email protected]

Employment 2019-present Professor and Vice Chair for Undergraduate Education. University of California, Los

Angeles, Department of Chemistry and Biochemistry, and California NanoSystems Institute 2015-2019 Associate Professor. University of California, Los Angeles, Department of Chemistry and

Biochemistry, and California NanoSystems Institute 2016 Professeur Invité. École Normale Supérieure de Lyon, France 2016 Visiting Professor. ETH Zürich, Switzerland 2010-2015 Assistant Professor. University of California, Los Angeles, Department of Chemistry and

Biochemistry, and California NanoSystems Institute Education and Training 2008-2010 Postdoctoral. American Cancer Society Fellow, Department of Chemistry, Yale University

(Advisor Dr. John C. Tully) 2005-2008 Postdoctoral. Department of Chemistry, Yale University (Advisor Dr. William L. Jorgensen) 2005 Ph.D. in Physical Chemistry. Department of Chemistry and Biochemistry, Utah State

University (Advisor Dr. Alex I. Boldyrev) 2000-2001 Predoctoral. Vernadskii Institute of the Russian Academy of Sciences, Moscow, Russia

(Advisor Dr. Lev A. Gribov) 2000 B.S./M.S. in Chemistry. Summa cum laude. Department of Chemistry, Saratov State

University, Russia.

Awards and Honors 2020 ACS PHYS Early Career Award in Theoretical Chemistry 2019 UCLA Distinguished Teaching Award for Senate Faculty 2019 DOE Innovative and Novel Computational Impact on Theory and Experiment

(INCITE) Award 2018 Undergraduate Research Faculty Mentor Award, UCLA 2018 Cottrell Scholars Collaborative Academic Leadership Training Workshop 2016 Hanson-Dow Award for Excellence in Teaching, Department of Chemistry and

Biochemistry, UCLA 2016 Herbert Newby McCoy Award for excellence in faculty research, Department of Chemistry

and Biochemistry, UCLA 2016 Fulbright Scholarship from the U.S.-France Commission - declined 2015 The Rising Star Award of the Women Chemists Committee - American Chemical Society 2014 NSF CAREER Award


2014 Glenn T. Seaborg Award, recognizes outstanding achievements of early-career faculty in the Department of Chemistry & Biochemistry, UCLA

2014 Professor of the Year, UCLA BruinLife Yearbook 2013 Alfred P. Sloan Research Fellowship 2011 UCLA Faculty Career Development Award 2011 DARPA Young Faculty Award 2011 American Chemical Society YCC Leadership Development Award 2008-2009 Mary Fieser Postdoctoral Fellowship at Harvard - declined 2008-2010 American Cancer Society Postdoctoral Fellowship 2005 Utah State University Robins Award: Graduate Research Assistant of the Year 2005 The Utah State University College of Science Graduate Researcher of the Year 2005 The Excellence Award of the Chemical Computing Group of the American Chemical

Society, National ACS Meeting, San Diego, CA 2004-2005 USU School of Graduate Studies Dissertation Fellowship 2004-2005 Claude E. ZoBell Scholarship for the superior ability to encourage further scientific pursuits

at Utah State University, College of Science, Utah State University 2004 Recognition from the American Chemical Society for an Extraordinary Contribution to the

Success of the 59th Northwest / 18th Rocky Mountain Regional ACS Meeting 2004 Poster Award, 59th Northwest / 18th Rocky Mountain Regional ACS Meeting 2004-2005 AAAS/Science Program for Excellence in Science 2004 Summer Research Institute Fellowship in Interfacial and Condensed Phase Chemical Physics,

Pacific Northwest National Laboratory, U.S. DOE 2003-2004 National Deans’ List 2003 The Chemistry and Biochemistry Alumni Research Award, Utah State University 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

Teaching CHEM 249C, Methods of Physical/Theoretical/Biophysical Chemistry CHEM 113A, Introductory Quantum Mechanics CHEM 228, Physical chemistry seminar CHEM 189, Advanced Honors Seminar for CHEM 113A CHEM 126/226, Computational Methods for Chemists (laboratory) CHEM 208, Dissertation Seminar CHEM 20A, General Chemistry CHEM 89C, 89HC General Chemistry, honors elective and contract CHEM 20AH, Honors General Chemistry CHEM 115D/215D, Special Topics in Graduate Quantum CHEM 115A/215A, Graduate Quantum Course development: CHEM 126/226, Computational Methods for Chemists (laboratory), including the innovative final project that is a real research project done in the classroom. In 2012 and 2013, these resulted in publications with the students.

Professional Services


Campus and Departmental Services: Vice Chair for Undergraduate Education (2019-present) Chemistry graduate advisor (2016-2019) Theory and Computation graduate areal advisor (2015-present) General chemistry committee Graduate studies committee Curriculum committee IDRE advisory committee

Editorial Activities: 2020- Senior Editor, Journal of Physical Chemistry (ACS) 2014-2016 Editorial Board: Scientific Reports (Nature Publishing Group) 2014-2016 Editorial Advisory Board: Journal of Physical Chemistry (ACS)

Affiliations, National Services:

American Chemical Society Chair of the Theory Subdivision of PHYS Division of the American Chemical Society (2015-2018) WATOC

Reviewing and review panel services:

NSF, PRF, DOE, NIH Conducting scientific meetings: 2013-present Organizing (with Prof. Alexander Boldyrev) Annual International Conference on Chemical

Bonding (ICCB), Lihue, HI, USA. The 2014 and 2016 ICCB highlighted in C&E News (Sept 22, 2014, pp 10-13 – cover article; Oct 17, 2016, pp 21-25), ACS Cent. Sci. (DOI 10.1021/acscentsci.6b00337), and JPC A (DOI: 10.1021/acs.jpca.6b11179)

2021 Organizing (with Prof. Benjamin Schwartz) the SoCal TheoChem 5.0 Symposium, UCLA, Los Angeles, CA

2020 Organizing with Atsushi Nakajima (Keio University, Japan), Scott L. Anderson (University of Utah), and Fengqi Song (Nanjing University, China), the “Advanced Functional Clusters and Nanostructured Materials” symposium at PacifiChem, Honolulu, HI, USA

2018 Scientific Committee, Aromaticity 2018, Riviera Maya, Mexico 2018 Organizing (with Prof. Eva Zurek) the “Materials in extreme environments” symposium at

the National ACS Meeting, Boston, MA, USA 2018 Organizing (with Prof. Philippe Sautet) 17th International Conference of Theoretical Aspects

of Catalysis (ICTAC), Los Angeles, CA 2018 Advisory Board member of the Latin American Conference on Chemical Bonding, Brazil 2018 Organizing (with Prof. Michael White) a “Supported sub-nano clusters as the smallest and

highly tunable interface for chemistry” symposium at the American Physical Society meeting, Los Angeles, CA

2014 Organizing (with Prof. Mark Saeys) “Clusters in Catalysis” Symposium at the National ACS Meeting, Dallas, TX, USA

2013 Organizing and chairing the “Chemistry in Silico” part of the Transatlantic Frontiers of Chemistry symposium. Kloester Seeon, Germany.

2012 Discussion Leader at the International Conference of Young Researchers on Advanced Materials, in the category “Materials for Energy and the Environment”, Singapore.


2012 Organizing and chairing the Theory Section at the Gordon Research Conference – Catalysis, New London, NH, USA

2012 Organizing (with Prof. Houk) the “Quantum Mechanics and Molecular Dynamics of Chemical and Biological Reactivity” meeting, satellite to the International Congresses of Quantum Chemistry, Los Angeles, CA, USA

2004 Abstract management and web-design for the Regional ACS Meeting of the Northwest / Rocky Mountains Sections, Logan, UT, USA

Publications h-index = 34 (Google scholar), total number of citations 5,099 136. Munarriz, J.; Robinson, P. J.; Alexandrova, A. N. Towards a Single Chemical Model to Understand

Lanthanide Hexaborides. Angew. Chem. Int. Ed. 2020, accepted. 135. Li, Y. L.; Zee, C.-T.; Lin, J. B.; Basile, V. M.; Muni, M.; Flores, M. D.; Munarriz, J.; Kaner, R. B.;

Alexandrova, A. N.; Houk, K. N.; Tolbert, S. H.; Rubin, Y. Fjord-edge Graphene Nanoribbons with Site-Specific Nitrogen Substitution. J. Am. Chem. Soc. 2020, accepted.

134. Zandkarimi, B.; Gorey, T.; Baxer, E. T.; Munarriz, J.; Anderson, S. L.; Alexandrova, A. N. Nano-Alloying with Sn Suppresses Sintering of Size-Selected Pt Clusters on SiO2 with and without Adsorbates. Chem. Mater. 2020, accepted.

133. Hennefarth, M. R.; Alexandrova, A. N. Direct look at the Electric Field in Ketosteroid Isomerase and its Variants. ACS Catal. 2020, DOI: 10.1021/acscatal.0c02795.

132. Zandkarimi, B.; Alexandrova, A. N. Can Fluxionality of Subnanometer Cluster Catalysts Solely Cause Non-Arrhenius Behavior in Catalysis? J. Phys. Chem. C. 2020, DOI: 10.1021/acs.jpcc.0c04136.

131. Goronzy, D. P.; Stanek, J.; Avery, E.; Guo, H.; Bastl, Z.; Dusek, M.; Gallup, N. M.; Gun, S.; Kucerakova, M.; Lewandowski, B. J.; Machacek, J.; Sicha, V.; Thomas, J. C.; Yavuz, A.; Houk, K. N.; Danisman, M. F.; Mete, E.; Alexandrova, A. N.; Base, T.; Weiss, P. S. Influence of Terminal Carboxyl Group on Structure and Reactivity of Functionalized m-Carboranethiolate Self-Assembled Monolayers. Chem. Mater. 2020, 32, 6800–6809.

130. Alexandrova, A. N.; Liu, Z.-P.; Schmidt, J. R.; Schneider, W. F.; Solomon, G. C. Characteristics of Impactful Computational Contributions to The Journal of Physical Chemistry C. J. Phys. Chem. C 2020, 124, 13509−13510.

129. 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. Angew. Chem. Int. Ed. 2020, DOI: 10.1002/anie.202003695, VIP paper.

128. Deng, J.; Iñiguez, J. A.; Fuller, J.; Lin, S.-C.; Yang, D.; Chan, G.; Chen, H. M.; Alexandrova, A. N.; Liu, C. Ambient methane functionalization initiated by electrochemical oxidation of vanadium (V)-oxo dimer. Nat. Comm. 2020, 11, 3686. Editors’ Highlight paper.

127. Fuhr, A.; Sautet, P.; Alexandrova, A. N. Stoichiometry-Controllable Optical Defects in CuxIn2-

xSy Quantum Dots for Energy Harvesting. Mater. Chem. A. 2020, DOI: 10.1039/D0TA03954C. 126. Reilley, D. J.; Fuller, J. T.; Nechay, M. R.; Victor, M.; Li, W.; Rubbery, J. D.; Mujika, J. I.; Lopez, X.;

Alexandrova, A. N. Toxic and Physiological Metal Uptake and Release by Human Serum Transferrin: Insight from QM/MM Dynamics Simulations. Biophys. J. 2020, DOI: 10.1016/j.bpj.2020.05.006.

125. Robinson, P. J.; Munarriz, 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. Angew. Chem. Int. Ed. 2020, DOI: 10.1002/anie.202000945, VIP paper.


124. Sun, G.; Alexandrova, A. N.; Sautet, P. Structural rearrangement of subnanometer Cu clusters govern catalytic oxidation. ACS Catal. 2020, 10, 5309-5317.

123. Guo, H.; Sautet, P.; Alexandrova, A. N. Reagent Triggers Isomerization of Fluxional Cluster Catalysts via Dynamic Coupling. J. Pys. Chem. Lett. 2020, 11, 3089-3094.

122. Gorey, T. J.; Zandkarimi, B.; Li, G.; Alexandrova, A. N.; Anderson, S. L. Coking-Resistant Sub-Nano Dehydrogenation Catalysts: PtnSnx/SiO2(n = 4, 7). ACS Catal. 2020, 10, 4543-4558.

121. Zandkarimi, B.; Sun, G.; Halder, A.; Seifert, S.; Vajda, S.; Sautet, P.; Alexandrova, A. N. Interpreting operando XANES of Surface-supported Subnanometer Clusters: When Fluxionality and Size Effect Fight. J. Phys. Chem. C. 2020, 124, 10057-10066.

120. 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. J. Am. Chem. Soc. 2020, 142, 7930-7936.

119. Liu, J.-Y.; Gong, X.-Q.; Li, X.-Q.; Shi, H.; Cronin, S. B.; Alexandrova, A. N. (Photo)electrocatalytic CO2 reduction reaction at the defective anatase TiO2 (101) surface. ACS Catal. 2020, 10, 4048-4058.

118. Zhang, Z.; Zandkarimi, B.; Alexandrova, A. N. Ensembles of metastable states govern heterogeneous catalysis on dynamic interfaces. Acc. Chem. Res. 2020, 53, 447.

117. Reilley, D. J.; Hennefarth, M. R.; Alexandrova, A. N. The Case for Enzymatic Competitive Metal Affinity Methods. ACS Catal. 2020, 10, 2298-2307.

116. Li, G.; Zandkarimi, B.; Cass, A. C.; Gorey, T. G.; Allen, B. J.; Alexandrova, A. N.; Anderson, S. L. Sn-modification of Pt7/alumina model catalysts: Suppression of carbon deposition and enhanced thermal stability. J. Chem. Phys. 2020, 152, 024702.

115. Zhai, H.; Sautet, P.; Alxandrova, A. N. Global Optimization of Adsorbate Covered Supported Cluster Catalysts: the Case of Pt7H10CH3 on alpha-Al2O3. ChemCatChem. 2019, 12, 762-770

114. Sun, G.; Alexandrova, A. N.; Sautet, P. Pt8 Cluster on Alumina under a Pressure of Hydrogen: Support-dependent Reconstruction from First-principles Global Optimization. J. Chem. Phys. 2019, 151, 194703.

113. Wang, S.; Chiang, N.; Guo, H.; Wattanatorn, N.; Barr, K.; Alexandrova, A. N.; Weiss, P. S. Photoinduced Carrier Distribution in Titanyl Phthalocyanine Monolayers. Chem. Mater. 2019, 31, 10109-10116.

112. Kang, K.; Fuller, J.; Reath, A. H.; Ziller, J. W.; Alexandrova, A. N.; Yang, J. Y. Installation of Infernal Electric Fields by Non-Redox Active Cations in Transition Metal Complexes. Chem. Sci. 2019, 10, 10135-10142.

111. Zhai, H.; Munoz, F.; Alexandrova, A. N. Strain to Alter the Covalency and Superconductivity in Transition Metal Diborides. J. Mater. Chem. C 2019, 7, 10700-10707.

110. Axtell, J. C.; Messina, M. S.; Liu, J.-Y.; Galaktionova, D.; Schwan, J.; Porter, T. M.; Savage, M. A.; Wixtrom, A. I.; Rheingold, A. L.; Kubiak, C. P.; Winkler, J. R.; Gray, H. B.; Kral, P.; Alexandrova, A. N.; Spokoyny, A. M. Photooxidative Generation of Dodecaborate-Based Weakly Coordinating Anions. Inorg. Chem. 2019, 58, 10516-10526.

109. Gorey, T. J.; Li, G.; Baxter, E. T.; Zandkarimi, B.; Alexandrova, A. N.; Anderson, S. L. Preparation of Size and Composition-controlled PtnSnx/SiO2 (n = 2, 4, 24) Bimetallic Model Catalysts using Atomic Layer Deposition. J. Phys. Chem. C. 2019, 123, 16194-16209.

108. Zandkarimi, B.; Alexandrova, A. N. Surface-supported cluster catalysis: ensembles of metastable states run the show. WIREs Comput Mol Sci. 2019, e1420.

107. Fuller, J.; Eberhart, M. E.; Alexandrova, A. N. Charge Density in Enzyme Active Site as a Descriptor of Electrostatic Preorganization. J. Chem. Inform. Model. 2019, 59, 2367-2373.

106. Fuhr, A.; Alexandrova, A. N.; Sautet, P. Heterogeneity in Local Chemical Bonding Explains Spectral Broadening in Quantum Dots with Cu Impurities. J. Phys. Chem. C 2019, 123, 5705-5713.


105. Hou, B.; Shen, L.; Shi, H.; Chen, J.; Zhao, B.; Li, K.; Wang, Y.; Shen, G.; Ha, M.-A.; Liu, F.; Alexandrova, A. N.; Hung, W-.H.; Dawlaty, J.; Christopher, P.; Cronin, S. Resonant and Selective Excitation of Photocatalytically Active Defect Sites in TiO2. ACS Appl. Mater. Interf. 2019, 11, 10351-10355.

104. Jimenez-Izal, E.; Liu, J.-Y.; Alexandrova, A. N. Germanium as key dopant to boost the catalytic performance of platinum for alkane dehydrogenation. J. Catal. 2019, 374, 93-100.

103. Reilley, D. D. J.; Popov, K.; Dokholyan, N. V.; Alexandrova, A. N. Uncovered Allosteric Pathway Resolves the Ambiguous Mechanism of Phenylalanine Hydrolase. J. Phys. Chem. B. 2019, 123, 4534-4539.

102. Liu, J.; Gong, X-Q.; Alexandrova, A. N. Mechanism of the Catalytic Conversion of CO2 to Methane and Methanol at Defected Anatase TiO2(101). J. Phys. Chem. C 2019, 123, 3505-3511.

101. Jimenez-Izal, E.; Gates, B.; Alexandrova, A. N. The messy story of clusters in catalysis. Phys. Today, 2019, 72, 37-43.

100. Halder, A.; Ha, M.-A.; Zhai, H.; Yang B.; Pellin, M. J.; Seifert, S.; Vajda, S.; Alexandrova, A. N. Oxidative Dehydrogenation of Cyclohexane by Cu vs Pd Clusters: Selectivity Control by Specific Cluster Dynamics. ChemCatChem 2020, DOI:10.1002/cctc.201901795, Highly Important Paper, Front Cover.

99. Zandkarimi, B.; Alexandrova, A. N. Dynamics of subnanometer Pt clusters can break the scaling relationships in catalysis. J. Phys. Chem. Lett. 2019, 10, 460-467.

98. Aubry, T. J.; Axtell, J. C.; Basile, V.; Winchell, K. J.; Lindmuth, J. R.; Porter, T. M.; Liu, J.-Y.; Alexandrova, A. N.; Kubiak, C. P.; Tolbert, S. H.; Spokoyny, A. M.; Schwartz, B. J. Dodecaborane-Based Dopants Designed to Shield Anion Electrostatics Lead to Increased Carrier Mobilities in Conjugated Polymers. Avd. Mater. 2019, 31, 1805647.

97. Zhang, Z.; Jimenez-Izal, E.; Hermans, I.; Alexandrova, A. N. Dynamic Phase Diagram of Catalytic Surface of Hexagonal Boron Nitride in Conditions of Oxidative Dehydrogenation of Propane. J. Phys. Chem. Lett. 2019, 10, 20-25.

96. Dai, R.; Lai, A.; Alexandrova, A. N.; Diaconescu, P. L. Geometry change in a series of zirconium compounds during lactide ring opening polymerization. Organometallics 2018, 37, 4040-4047.

95. Jimenez-Izal, E.; Zhai, H.; Alexandrova, A. N. Nanoalloying MgO-Deposited Pt Clusters with Si for Controlling the Selectivity of Alkane Dehydrogenation. ACS Catal. 2018, 8, 8346–8356.

94. Zhai, H.; Alexandrova, A. N. Local Fluxionality of Surface-Deposited Cluster Catalysts: the Case of Pt7 on Al2O3. J. Phys. Chem. Lett. 2018, 9, 1696-1702.

93. Popov, I. A.; Jimenez-Izal, E.; Alexandrova, A. N.; Boldyrev, A. I. Multicenter Bonding Effects in Oxygen Vacancy in Bulk and on the Surface of MgO. J. Phys. Chem. C 2018, 122, 11933–11937.

92. Dyck, O.; Kim, S.; Jimenez-Izal, E.; Alexandrova, A. N.; Kalinin, S. V.; Jesse, S. Assembling Di- and Multiatomic Si Clusters in Graphene via Electron Beam Manipulation. Small 2018, 14, 1801771.

91. Thomas, J. C.; Goronzy, D. P.; Serino, A. C.; Auluck, H. S.; Irving, O. R.; Jimenez-Izal, E.; Deirmenjian, J. M.; Macháček, J.; Sautet, P.; Alexandrova, A. N.; Baše, T.; Weiss, P. S. Acid-Base Control of Valency within Carboranedithiol Self-Assembled Monolayers: Molecules Do the Can-Can. ACS Nano 2018, 12, 2211-2221. Part of the virtual issue of Inorg. Chem., Advances in Boron Chemistry: The Legacy of Fred Hawthorne.

90. Lei, J.; Yeung, M. T.; Robinson, P. J.; Mohammadi, R.; Turner, C. L.; Yan, J.; Kavner, A.; Alexandrova, A. N.; Kaner, R. B.; Tolbert, S. H. Understanding How Bonding Controls Strength Anisotropy in Hard Materials by Comparing the High Pressure Behavior of Orthorhombic and Tetragonal Tungsten Monoboride. J. Phys. Chem. C 2018, 122, 5647-5656.

89. Jimenez-Izal, E.; Alexandrova, A. N. Computational design of clusters for catalysis. Ann. Rev. Chem. Phys. 2018, 69, 377-400, invited article.


88. Baxter, E. T.; Ha, M.-A.; Cass, A. C.; Zhai, H.; Alexandrova, A. N.; Anderson, S. L. Diborane Interactions with Pt7/alumina: Preparation of Size-Controlled Borated Pt Model Catalysts with Improved Coking Resistance. J. Phys. Chem. C 2018, 122, 1631–1644.

87. Robinson, P.J.; Zhang, X.; McQueen, T.; Bowen, K. H.; Alexandrova, A. N. Mystery of Three Borides: Promiscuous Metal-Boron Bonding Governing Superhard Structures. Chem. Mater. 2017, 29, 9892–9896.

86. Alexandrova, A. N. Divide-and-Conquer Chemical Bonding Models for Materials: a Tool for Materials Design at the Electronic Level. Chem. Mater. 2017, 29, 8555-8565, invited "Up-and-Coming article", among the top-20 most downloaded papers of the month of October, 2017.

85. Ha, M.-A.; Baxter, E. T.; Cass, A. C.; Anderson, S. L.; Alexandrova, A. N. Boron Switch for Selectivity of Catalytic Dehydrogentaion on Size-Selected Pt clusters on Al2O3. J. Am. Chem. Soc. 2017, 139, 11568-11575.

84. Morgenstern, A.; Jaszai, M.; Eberhart, M. E.; Alexandrova, A. N. Quantified Electrostatic Preorganization in Enzymes Using the Geometry of the Electron Charge Density. Chem. Sci. 2017, 8, 5010-5018.

83. Baxter, E. T.; Ha, M.-A.; Cass, A. C.; Alexandrova, A. N.; Anderson, S. L. Ethylene Dehydrogenation on Pt4,7,8 clusters on Al2O3: Strong Cluster-Size Dependence Linked to Preferred Catalyst Morphologies. ACS Catal. 2017, 7, 3322−3335.

82. Cui, Z.; Jimenez-Izal, E.; Alexandrova, A. N. Prediction of two-dimensional boron phase with anisotropic electrical conductivity. J. Phys. Chem. Lett. 2017, 8, 1224–1228.

81. Zhai, H.; Alexandrova, A. N. Fluxionality of Catalytic Clusters: When It Matters and How to Address It. ACS Catal. 2017, 7, 1905–1911. Viewpoint Article. Featured in the Virtual Issue: Blurring the Lines Between Catalysis Subdisciplines (dedicated to 10th anniversary of ACS Catal).

80. Robinson, P.J.; Zhang, X.; McQueen, T.; Bowen, K. H.; Alexandrova, A. N. SmB6- Cluster Anion:

Covalency Involving f-Orbitals. J. Phys. Chem. A 2017, 121, 1849–1854. 79. Ugalde, J. M.; Bultinck, P.; Bickelhaupt, F. M.; Alexandrova, A. N. The 4th International Conference on

Chemical Bonding. J. Phys. Chem. A 2016, 120, 9353–9356. 78. Zhai, H.; Alexandrova, A. N. Ensemble-Average Representation of Pt clusters in Conditions of Catalysis

Accessed through GPU Accelerated Deep Neural Network Fitting Global Optimization. J. Chem. Theor. Comput. 2016, 12, 6213–6226.

77. Jimenez-Izal, E.; Saeys, M.; Alexandrova, A. N. Metallic and Magnetic 2D Materials Containing Planar Tetracoordinated C and N. J. Phys. Chem. C 2016, 120, Mark Gordon Festchrift Issue, 21685–21690.

76. Zhang, X.; Ganrefoer, G.; Alexandrova, A. N.; Bowen, K. Photoelectron Spectroscopic and Computational Study of the PtMgH3,5

-Cluster Anions. Phys. Chem. Chem. Phys. 2016, 18, 19345-19349. 75. Messina, M. S.; Axtell, J. C.; Wang, Y.; Chong, P.; Wixtrom, A. I.; Kirlikovali, K. D.; Upton, B. M.;

Hunter, B. M.; Shaafat, O. S.; Khan, S. I.; Winkler, J. R.; Gray, H. B.; Alexandrova, A. N.; Maynard, H. D.; Spokoyny, A. M. Visible-Light-Induced Olefin Activation Using 3D Aromatic Boron-Rich Cluster Photooxidants. J. Am. Chem. Soc. 2016, 138, 6952–6955. Highlighted in Science 2016, 352, 1422-1423.

74. Gallup, N. M.; Alexandrova, A. N. Use of QM/DMD as a Multiscale Approach to Modeling Metalloenzymes. In Methods in Enzymology, 2016, 577, 319-339.

73. Nechay, M. R.; Gallup, N. M.; Smith, Q. A.; Morgenstern, A.; Eberhart, M. E.; Alexandrova, A. N. Histone Deacetylase 8: Characterization of Physiological Divalent Metal Catalysis. J. Phys. Chem. B 2016, 120, 5884-5895, William Gelbart Festschrift issue.

72. Ha, M.-A.; Alexandrova, A. N. Oxygen Vacancies of Anatase (101): Extreme Sensitivity to the Density Functional Theory Method. J. Chem. Theor. Comput. 2016, 12, 2889–2895.

71. Valdez, C. E.; Morgenstern, A.; Eberhart, M. E.; Alexandrova, A. N. Predictive Methods for Computational Metalloenzyme Redesign - A Test Case with Carboxypeptidase A. Phys. Chem. Chem. Phys. 2016, 18, 31744-31756.


70. Jimenez-Izal, E.; Alexandrova, A. N. σ-Aromaticity in Polyhydride Complexes of Ru, Os, and Pt. Phys. Chem. Chem. Phys. 2016, 18, 11644 –11652, Invited article for the special issue on aromaticity.

69. Robinson, P. J.; Alexandrova, A. N. Assessing the bonding properties of individual molecular orbitals. J. Phys. Chem. A 2015, 119, 12862–12867.

68. Qiu, J.; Zeng, G.; Ha, M.-A.; Hou, B.; Meclenburg, M.; Shi, H.; Alexandrova, A. N.; Cronin, S. B. Microscopic Study of Atomic Layer Deposition of TiO2 on GaAs and its Photocatalytic Application. Chem. Mater. 2015, 27, 7977–7981.

67. Qiu, J.; Zheng, G.; Ha, M.-A.; Ge, M.; Lin, Y.; Hettick, M.; Hou, B.; Alexandrova, A. N.; Javey, A.; Cronin, S. B. Artificial Photosynthesis on TiO2-Passivated InP Nanopillars. Nano Lett. 2015, 15, 6177–6181.

66. Zhang, X.; Robinson, P. J.; Gantefoer, G.; Alexandrova, A. N.; Bowen, K. H. Photoelectron Spectroscopic and Theoretical Study of the [HPd(h2-H2]- Cluster Anion. J. Chem. Phys. 2015, 143, 094307.

65. Dadras, J.; Jimenez-Izal, E.; Alexandrova, A. N. Alloying Pt Sub-Nano-Clusters with Boron: Sintering Preventative and Coke Antagonist? ACS Catal. 2015, 5, 5719-5727.

64. Nandula, A.; Trinh, Q. T.; Saeys, M.; Alexandrova, A. N. Origin of Extraordinary Stability of Square Planar Carbon Atoms in Surface Carbides of Cobalt and Nickel. Angew. Chem. Int. Ed. 2015, 54, 5312-5316, VIP article.

63. Zhai, H.; Ha, M.-A.; Alexandrova, A. N. AFFCK: Adaptive Force Field-Assisted ab initio Coalescent Kick Method for Global Minimum Search. J. Chem. Theor. Comput. 2015, 11, 2385-2393.

62. Moise, G.; Gallup, N. M.; Alexandrova, A. N.; Hengge, A. C.; Johnson, S. J. Conservative tryptophan mutants of the protein-tyrosine phosphatase YopH exhibit impaired WPD-loop function and crystallize with divanadate esters in their active sites. Biochemistry 2015, 54, 6490-6500.

61. Nechay, M. R.; Valdez, C. E.; Alexandrova, A. N. Computational Treatment of Metalloproteins. J. Phys. Chem. B 2015, 119, 5945-5956, Feature Article, Journal Cover.

60. Dadras, J.; Shen, L.; Alexandrova, A. N. Pt-Zn Clusters on Stoichiometric MgO(100) and TiO2(110): Dramatically Different Sintering Behavior. J. Phys. Chem. C, 2015, 119, 6047-6055.

59. Alexandrova, A. N.; Bouchard, L.-S. Sub-Nano Clusters: the Last Frontier of Inorganic Chemistry. Adv. Chem. Phys. 2015, 156, pp. 73-100. Eds.: S. A. Rice, A. R. Dinner, John Wiley & Sons Inc. Hoboken, NJ. ISBN: 978-1-118-94969-6. Invited article.

58. Nedd, S.; Alexandrova, A. N. The Mechanism of Pd-catalyzed Formation of Coumarin: A Theoretical Study. Phys. Chem. Chem. Phys. 2015, 17, 1347-1353.

57. Nomme, J.; Li, Z.; Gibson, R. M.; Wang, J.; Armijo, A. L.; Le, T.; Poddar, S.; Smith, T.; Santarsiero, B. D.; Nguyen, H.-A.; Czernin, J.; Alexandrova, A. N.; Jung, M. E.; Radu, C.; Lavie, A. Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability. J. Med. Chem. 2014, 57, 9480-9494.

56. Valdez, C. E.; Nechay, M. R.; Smith, T.; Alexandrova, A. N. Mysteries of metals in metalloenzymes. Acc. Chem. Res. 2014, 47, 3110-3117. Invited article.

55. Ha, M.-A.; Dadras, J.; Alexandrova, A. N. Rutile-deposited PtPd clusters: a hypothesis about the special stability at 50/50 ratio. ACS Catal. 2014, 4, 3570-3580. Invited article for the special virtual issue on computational catalysis.

54. Nedd, S.; Redler, R.; Proctor, E. A.; Dokholyan, N. V.; Alexandrova, A. N. Cu,Zn-Superoxide Dismutase without Zn is Folded but Catalytically Inactive. J. Mol. Biol. 2014, 426, 4112-4124.

53. Shen, L.; Dadras, J.; Alexandrova, A. N. Pure and Zn-Doped Pt Clusters Go Flat and Upright on MgO(100). Phys. Chem. Chem. Phys., special issue, 2014, 16, 264366-26442. Invited article. Featured on the Journal Cover.


52. Valdez, C. E.; Gallup, N. M.; Alexandrova, A. N. Co2+ Acireductone Dioxygenase: Fe2+ Mechanism, Ni2+ Mechanism, or Something Else? Chem. Phys. Lett. 2014, 604, 77-82.

51. Zhang, X.; Bowen, K. H.; Alexandrova, A. N. The PtAl- and PtAl2- Ions: Theoretical and Photoelectron

Spectroscopic Characterization. J. Chem. Phys. 2014, 140, 164316. 50. Zhang, X.; Liu, G.; Gantefoer, G.; Bowen, K. H.; Alexandrova, A. N. PtZnH5

-, a σ-aromatic cluster. J. Phys. Chem. Lett. 2014, 5, 1596-1601. Highlighted in Chemistry World, UK.

49. Alexandrova, A. N.; Huber, S. M.; Tavasoli, A. The 3rd Transatlantic Frontiers in Chemistry Symposium. Editorial. Chem. Eur. J. 2013, 19, 15777-15783.

48. Alexandrova, A. N.; Nechay, M. R.; Lydon, B. R.; Buchan, D. P.; Yeh, A. J.; Tai, M.-H.; Kostrikin, I. P.; Gabrielyan, L. The Same in the Bulk but Different as Clusters: X3Y3 (X = B, Al, Ga; Y = P, As). Chem. Phys. Lett. 2013, 588, 37-42.

47. Murphy, J. M.; Armijo, A. L.; Lee, C. H.; Campbell, D. O.; Li, Z.; Liao, H.-I.; Lee, J. T.; Nathanson, D.; Austin, W. R.; Nomme, J.; Darvish, R.; Smith, T.; Herschman, H. R.; Alexandrova, A. N.; Sadeghi, S.; Phelps, M. E.; Lavie, A.; Jung, M. E.; Czernin, J.; Satyamurthy, N.; Radu, C. G. Development of new deoxycytidine kinase inhibitors and non-invasive in vivo evaluation using Positron Emission Tomography. J. Med. Chem. 2013, 56, 6696–6708.

46. Zhang, J.; Alexandrova, A. N. The Golden Crown: How a Single Gold Atom Boosts the CO Oxidation Catalyzed by Palladium Cluster on Titania Surfaces. J. Phys. Chem. Lett. 2013, 4, 2250-2255.

45. Sparta, M.; Valdez, C. E.; Alexandrova, A. N. Metal-dependent functionality of Fe and Ni acireductone dioxygenases: how extra two electrons reroute the catalytic pathway. J. Mol. Biol. 2013, 425, 3007-3018. Featured on the Journal Cover.

44. Baraldi, C.; Freguglia, G.; Tinti, A.; Sparta, M.; Alexandrova, A. N.; Gamberini, M. C. IR, Raman and SERS spectra of propantheline bromide. Spec. Acta A: Mol. Biomol. Spec. 2013, 103, 1-10.

43. Valdez, C. E.; Sparta, M.; Alexandrova, A. N. The role of the flexible L43-S54 protein loop of the CcrA metallo-b-lactamase in binding structurally dissimilar b-lactam antibiotics. J. Chem. Theor. Comput. 2013, 9, 730-737.

42. Schmidt, N. W.; Lis, M.; Zhao, K.; Lai, G. H.; Alexandrova, A. N.; Tew, G. N.; Wong, G. L. Molecular basis for nanoscopic membrane curvature generation from quantum mechanical models and synthetic transporter sequences. J. Am. Chem. Soc. 2012, 134, 19207-19216.

41. Sparta, M.; Alexandrova, A. N. How metal substitution affects the enzymatic activity of catechol-O-methyl transferase. PLoS ONE 2012, 7, e47172.

40. Ramachandran, S.; Temple, B.; Alexandrova, A. N.; Chaney, S. G.; Dokholyan, N. V. Recognition of Platinum-DNA adducts by HMGB1a. Biochemistry 2012, 51, 7608-7617.

39. Valdez, C. E.; Alexandrova, A. N. Why Urease is a di-Nickel Enzyme, whereas the CcrA b-Lactamase is a di-Zinc Enzyme. J. Phys. Chem. B 2012, 116, 10649–10656. Highlighted in C&E News.

38. Kuznetsov, V. I.; Alexandrova, A. N.; Hengge, A. C. Metavanadate at the active site of the phosphatase VHZ. J. Am. Chem. Soc. 2012, 134, 14298-14301, Editor’s Spotlight article.

37. Alexandrova, A. N.; Nayhouse, M. J.; Huynh, M. T.; Kuo, J. L.; Melkonian, A. V.; Chavez, G. De J.; Hernando, N. M.; Kowal, M. D.; Liu, C.-P. AB4

2-/- (A = C, Si, Ge; B = Al, Ga, In) Ions: A Battle between Covalency and Aromaticity, and Prediction of Square Planar Si in SiIn4

2-/-. Phys. Chem. Chem. Phys. 2012, 14, 14815-14821. Invited article. Featured on the Journal Cover. Highlighted in UCLA Today.

36. Zhang, J.; Sergeeva, A. P.; Sparta, M.; Alexandrova, A. N. Photo-driven Molecular Wankel Engine, B13+.

Angew. Chem. Int. Ed. 2012, 51, 8512-8515. VIP article. Highlighted in Nature Nanotechnology, Chemistry World, Angew. Chem. (2012, 51, 2-4), NextBigFuture.com, PDAON.com, lenta.ru, Technology Review, and other media worldwide.


35. Sparta, M.; Shirvanyants, D.; Ding, F.; Dokholyan, N. V.; Alexandrova, A. N. Hybrid dynamics simulation engine for metalloproteins. Biophys. J. 2012, 103, 767-776.

34. Alexandrova, A. N. Tug of war between AO-hybridization and aromaticity in dictating structures of Li-doped alkali clusters. Chem. Phys. Lett. 2012, 533, 1-5. Editor’s Choice article. Featured on the Journal Cover.

33. Zhang, J.; Alexandrova, A. N. Double s-Aromaticity in a Surface Deposited Cluster: Pd4 on TiO2 (110). J. Phys. Chem. Lett. 2012, 3, 751-754.

32. Alexandrova, A. N. Quantum Mechanical Insights into Biological Processes at the Electronic Level. In Computational Modeling of Biological Systems: From Molecules to Pathways, Springer Science+Business Media, LLC, 2012, ISSN 1618-7210; ISBN 978-1-4614-2145-0; DOI 10.1007/978-1-4614-2146-7, pp. 117-164.

31. Alexandrova, A. N.; Jorgensen, W. L. On the Mechanism and Rate of Spontaneous Decomposition of Amino Acids. J. Phys. Chem. B 2011, 115, 13624-13632.

30. Zhang, J.; Alexandrova, A. N. Structure, stability, and mobility of small Pd clusters on the stoichiometric and defective TiO2 (110) surfaces. J. Chem. Phys. 2011, 135, 174702. Chosen for the Virtual Journal of Nanoscale Science & Technology, 2011, 24, 20.

29. Huynh, M. T.; Alexandrova, A. N. Persistent Covalency and Planarity in the BnAl6-n2- and LiBnAl6-n

- (n=1-6) Cluster Ions. J. Phys. Chem. Lett. 2011, 2, 2046-2051.

28. Sparta, M.; Alexandrova, A. N. Computational design and haracterization of artificial enzymes for Kemp elimination. Mol. Sim. 2011, 37, 557-571, Invited article.

27. Shirvanyants, D.; Alexandrova, A. N.; Dokholyan, N. V. Rigid substructure search. Bioinformatics 2011, 27, 1327-1329.

26. Alexandrova, A. N.; Boldyrev, A. I.; Li, X.; Sarkas, H. W.; Hendricks, J. H.; Arnold, S. T.; Bowen, K. H. Lithium Cluster Anions: Photoelectron Spectroscopy and Ab Initio Calculations. J. Chem. Phys. 2011, 134, 044322.

25. Alexandrova, A. N. H•(H2O)n Clusters – Microsolvation of the Hydrogen Atom via Molecular ab initio Gradient Embedded Genetic Algorithm (GEGA). J. Phys. Chem. A 2010, 114, 12591–12599. Featured in the JPC Collection of works by prominent female physical chemists, in dedication to the 150th Birthday of Marie Curie, http://pubs.acs.org/page/vi/jpc-mariecurie

24. Alexandrova, A. N. Promiscuous DNA Alkyladenine Glycosylase Dramatically Favors a Bound Lesion Over Undamaged Adenine. Biophys. Chem. 2010, 152, 118-127.

Postdoctoral work at Yale: 23. Alexandrova, A. N.; Tully, J. C.; Granucci, G. Photochemistry of DNA Fragments via Semiclassical

Nonadiabatic Dynamics. J. Phys. Chem. B 2010, 114, 12116–12128. 22. Bopp, J. C.; Alexandrova, A. N.; Elliott, B. M.; Herden, T.; Johnson, M. A. Infrared vibrational spectra of

On¯ n = 3-10,12 clusters: Isomer evolution of the “core ion” complex. Int. J. Mass Spec., 2009, 283, 94–99, Professor Bowers 70th birthday special issue.

21. Alexandrova, A. N.; Jorgensen, W. L. Origin of the Activity Drop with the E50D Variant of Catalytic Antibody 34E4 for Kemp Elimination. J. Phys. Chem. B 2009, 113, 497–504.

20. Alexandrova, A. N.; Roethlisberger, D.; Baker, D.; Jorgensen, W. L. Catalytic Mechanism and Performance of Computationally Designed Enzymes for Kemp Elimination. J. Am. Chem. Soc. 2008, 130, 15907-15915.

19. Jorgensen, W. L.; Jensen, K. P.; Alexandrova, A. N. Polarization Effects for Hydrogen-Bonded Complexes of Substituted Phenols with Water. J. Chem. Theor. Comput. 2007, 3, 1987-1992.


18. Alexandrova, A. N.; Jorgensen, W. L. Why Urea Eliminates Ammonia Rather Than Hydrolyzes in Aqueous Solution. J. Phys. Chem. B 2007,111, 720-730.

Graduate work at USU: 17. Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H.-J.; Wang, L.-S. All-Boron Aromatic Clusters as Potential

New Inorganic Ligands and Building Blocks in Chemistry. Coord. Chem. Rev. 2006, 250, 2811. 16. Zubarev, D. Yu.; Alexandrova, A. N.; Boldyrev, A. I.; Cui, L.-F.; Li, X.; Wang, L.-S. On the Structure

and Chemical Bonding of Si62-and Si6

2- in NaSi6- Upon Na+ Coordination. J. Chem. Phys. 2006, 124,

124305. 15. Alexandrova, A. N.; Koyle, E.; Boldyrev, A. I. Theoretical Study of Hydrogenation of Doubly-Aromatic

B7-. J. Mol. Model. 2006, 12, 569-576.

14. Alexandrova, A. N.; Boldyrev, A. I. Search for the Lix0/+1/-1 Lowest Energy Structures Using Ab Initio

Gradient Embedded Genetic Algorithm (GEGA). Elucidation of the Chemical Bonding in the Lithium Clusters. J. Chem. Theory Comput. 2005, 1, 566-580.

13. Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H.-J.; Wang, L.-S. Doubly-Antiaromatic All-Boron Ligand B62-

in the LiB6- molecule. Ab Initio and Photoelectron Spectroscopic Study. J. Chem. Phys. 2005, 122,

054313. 12. Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H.-J.; Wang, L.-S. Cu3C4

- - a New Sandwich Molecule with Two Revolving C2

2—Units. J. Phys. Chem. A 2005, 109, 562, Featured on the Journal Cover. 11. Alexandrova, A. N.; Boldyrev, A. I.; Fu, Y.-J.; Yang, X.; Wang, X.-B.; Wang, L.-S. Structure of the

NaxClx+1- (x=1-4) Clusters via Ab Initio Genetic Algorithm and Photoelectron Spectroscopy. J. Chem.

Phys. 2004, 121, 5709. 10. Alexandrova, A. N.; Zhai, H.-J.; Wang, L.-S.; Boldyrev, A. I. Molecular Wheel B8

2- as a New Inorganic Ligand: Photoelectron Spectroscopy and Ab Initio Characterization of the LiB8

- Anion. Inorg. Chem. 2004, 43, 3552.

9. Alexandrova, A. N.; Boldyrev, A. I. Arachno-, Nido- and Closo-Aromatic Isomers of the Li6B6H6 Molecule. Inorg. Chem. 2004, 43, 3588.

8. Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H.-J.; Wang, L.-S. Electronic Structure, Isomerism, and Chemical Bonding in B7

- and B7. J. Phys. Chem. A 2004, 108, 3509. 7. Zhai, H.-J.; Alexandrova, A. N.; Boldyrev, A. I.; Boldyrev, A. I. Hepta- and Octacoordinate Boron in

Molecular Wheels of Eight- and Nine-Atom Boron Clusters: Observation and Confirmation. Angew. Chem. Int. Ed. 2003, 42, 6004.

6. Zhai, H.-J.; Wang, L.-S.; Alexandrova, A. N.; Boldyrev, A. I.; Zakrzewski, V. Photoelectron Spectroscopy and Ab Initio Study of B3

- and B4- Anions and Their Neutrals. J. Phys. Chem. A 2003, 107, 9319.

5. Alexandrova, A. N.; Birch, K. A.; Boldyrev, A. I. Flattening the B6H62- Octahedron. Ab Initio Prediction of

the New Family of Planar All-Boron Aromatic Molecules. J. Am. Chem. Soc. 2003, 125, 10786. 4. Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H.-J.; Wang, L.-S.; Steiner, E.; Fowler, P. W. Structure and

Bonding in B6- and B6: Planarity and Antiaromaticity. J. Phys. Chem. A 2003, 107, 1359.

3. Elliott, B. M.; Alexandrova, A. N.; Boldyrev, A. I. Hydrogen Trioxide Anion: A Possible Atmospheric Intermediate and Path of Oxygen-Rich Molecules. J. Phys. Chem. A 2003, 107, 1203.

2. Alexandrova, A. N.; Boldyrev, A. I. s-Aromaticity and s-Antiaromaticiy in Alkaline Metal and Alkaline Earth Metal Small Clusters. J. Phys. Chem. A 2003, 107, 554.

1. Zhai, H.-J.; Wang, L.-S.; Alexandrova, A. N.; Boldyrev, A. I. Electronic Structure and Chemical Bonding of B5

- and B5 by Photoelectron Spectroscopy and Ab Initio Calculations. J. Chem. Phys. 2002, 117, 7917.


Presentations at Professional Meetings 2022:

(Oral, Invited) Gordon Research Conference, New London, NH, USA 2021:

(Oral, Invited) PacifiChem, Honolulu, HI, Symposium “New Horizon of Main Group and Transition-metal Aromatics”

(Oral, Invited) PacifiChem, Honolulu, HI, Symposium “Advanced Functional Clusters and Nanostructured Materials”

(Oral, Invited) WATOC, Vancouver, Canada (Oral, Invited) CECAM Frontiers of Quantum and Classical Modeling of Metals in Biological Systems,

Paris, France (Oral, Invited) 167h International Conference on Theoretical Aspects of Catalysis, Lyon, France

2020: (Oral, Invited) Spring ACS Meeting, Symposium “Elucidation of Mechanisms & Kinetics on Surfaces”,

Philadelphia, PA, USA (Keynote) Spring ACS Meeting, Symposium “Bringing Surface Science to Catalysis”, Philadelphia, PA,

USA (Keynote) Spring ACS Meeting, Symposium “Activation of light (C1-C4) hydrocarbons. Theory &

Experiments”, Philadelphia, PA, USA (Oral) Spring ACS Meeting, Symposium “Advances in Understanding Dynamic Structural Evolution

During Catalysis using Experiment & Theory”, Philadelphia, PA, USA (Oral) Spring ACS Meeting, Symposium “Well-Defined Materials for Heterogeneous Catalysis: Synthesis,

Characterization & Performance Studies”, Philadelphia, PA, USA (Oral) Spring ACS Meeting, Symposium “Computational design of artificial metalloenzymes through

quantum mechanical and mixed quantum-classical approaches”, Philadelphia, PA, USA (Oral) #STEMToo Seminar, San Diego State Univesity, students’ invited participant (Plenary) S3C - Symposium on Size-Selected Clusters, Davos, Switzerland

2019:

(Oral, Invited) Fall National ACS Meeting, Symposium dedicated to the 75th Birthday of Prof. Henry F. Schaefer III, San Diego, CA

(Oral, Invited) Fall National ACS Meeting, Symposium “Amorphous Materials: Challenges and Opportunities”, San Diego, CA

(Oral, Invited) Fall National ACS Meeting, Symposium “Women make COMP”, San Diego, CA (Plenary) 18th International Conference on Density Functional Theory and its Applications, Alicante,

Spain (Oral, Invited) Catalytic Reactivity in Complex Environments Workshop, Pacific Northwest National

Laboratory, Richland, WA (Plenary) 7th Annual OpenMolcas Developers’ Workshop, Minneapolis, MN (Keynote) The 4th Symposium of the Chinese Computational Catalysis Network (C3N-4), Xi’an, China (Oral, Invited) Spring National ACS Meeting, Symposium “Model Catalysis: Materials Complexity

Frontiers”, Orlando, FL (Oral, Invited) Spring National ACS Meeting, Symposium “Advances in Selective Oxidation Catalysis” in

honor to the recipient of the 2019 National Ipatieff Prize, Ive Hermans, Orlando, FL (Oral, Invited) Spring National ACS Meeting, Symposium “Through the Lens of Inorganic Chemistry:

Understanding Heterogeneous Processes in Energy Conversion and Storage”, Orlando, FL


2018:

(Oral, Invited) Aromaticity 2018, Riviera Maya, Yucatan, Mexico (Plenary) European Symposium on Chemical Bonding, Oviedo, Spain (Oral, Invited) Fall National ACS Meeting, Symposium “Understanding Catalytic Sites on Amorphous and

Disordered Materials”, Boston, MA (Oral) 6th International Conference on Chemical Bonding, Lihue, HI (Oral, Invited) International Congress of Quantum Chemistry (ICQC), Menton, France (Oral, Invited) Spring National ACS Meeting, Symposium “Insights into Structure, Function, Dynamics

and Evolution of Enzymatic Mechanisms from Computational Simulation”, New Orleans, LA (Oral, Invited) Spring National ACS Meeting, Symposium “Activation of light (C1-C4) hydrocarbons.

Theory and experiments”, New Orleans, LA 2017:

(Oral, Invited) "Optimization and Optimal Control for Complex Energy and Property Landscapes" Workshop, IPAM, UCLA, Los Angeles, CA

(Oral, Invited) Fall National ACS Meeting, Symposium “Metal-support Interactions”, Washington DC (Oral, Invited) Fall National ACS Meeting, Symposium “Experimental and Computational Advances in

Understanding Enzyme Specificity and Promiscuity”, Washington DC (Oral, Invited) Fall National ACS Meeting, Symposium “New Paradigm for Catalyst Design: From

Enzymatic Function to Functional Mimics”, Washington DC (Oral, Invited) American Conference on Theoretical Chemistry, Boston, MA (Oral) 5th International Conference on Chemical Bonding, Lihue, HI (Oral, Invited) SoCal Theochem 2.0, UC Irvine, Irvine, CA (Oral, Invited) Spring MRS Meeting, Symposium “MGI Approaches to Accelerated Materials Discovery”,

Phoenix, AZ (Oral, Invited) Spring National ACS Meeting, Symposium “Quantum Dynamics in Large Scale Systems”,

San Francisco, CA (Oral, Invited) Spring National ACS Meeting, Symposium “Catalytic Materials from Molecular Insight”,

San Francisco, CA – Chosen as the Best Presentation of the session (Oral, Invited) Spring National ACS Meeting, Symposium “Methods for Modeling Materials Chemistry”,

San Francisco, CA (Oral, Invited) Sustainable Chemistry/ACAlNet meeting, UCSB, Santa Barbara, CA

2016: (Oral, Invited) Workshop “Collective Variables in Quantum Mechanics”, Institute for Pure and Applied

Mathematics (IPAM), UCLA (Oral, Invited) Fall National ACS Meeting, Symposium “PHYS: Advanced Potential Energy Surfaces”,

Philadelphia, PA (Oral, Contributed) Fall National ACS Meeting, Symposium “COMP: Materials Chemistry”, Philadelphia,

PA (Oral, Contributed) Fall National ACS Meeting, Symposium “CATL: Computational Catalysis”,

Philadelphia, PA (Oral) 4th International Conference on Chemical Bonding, Lihue, HI (Oral, Invited) Rencontres des Chimistes Théoriciens Francophones (RCTF2016), Lyon, France (Oral) 16th International Conference on Theoretical Aspects of Catalysis, Zakopane, Poland (Oral, Invited) Multiscale Modelling of Condensed Phase and Biological Systems, Manchester, UK (Invited Keynote Lecture) Spring National ACS Meeting, Symposium “Computational Chemistry Across

Catalysis”, San Diego, CA


(Oral, Invited) Spring National ACS Meeting, Symposium WCC ACS Award Symposium, San Diego, CA (Oral, Invited) Spring National ACS Meeting, Symposium “Catalysis at the Sub-Nanometer Scale”, San

Diego, CA (Oral, Invited) Spring National ACS Meeting, Symposium “Computational Materials Chemistry”, San

Diego, CA (Oral, Invited) Gordon Research Conference: Metals in Biology, Ventura, CA

2015:

(Oral, Invited) Pacifichem 2015, Symposium “Frontiers of Metal Clusters and Nanostructures: From Fundamental Properties to Functionalities”, Honolulu, HI

(Oral, Invited) John Tully Retirement Symposium, Yale University, New Haven, CT (Oral, Invited) Fall National ACS Meeting, Symposium “Physical Chemistry of Clusters and

Nanoparticles”, Boston, MA (Oral) 3rd International Conference on Chemical Bonding, Lihue, HI (Oral, invited) Symposium honoring Jack Simons’ 70th Birthday. Salt lake City, UT (Oral, invited) Symposium for the 43rd John Stauffer Distinguished Lecture in the Sciences honoring Prof.

George Schatz, Los Angeles, CA (Oral, Invited) Spring National ACS Meeting, Symposium dedicated to Don Truhlar, Denver, CO

2014:

(Oral, Invited) New Approaches to Materials Design, Moscow, Russia (Oral) AIChE Annual Meeting, Atlanta, GA – Chosen as the Best Presentation of the session (Oral, Invited) WATOC, Santiago, Chili (Oral) 2nd International Conference on Chemical Bonding, Lihue, HI (Oral, Invited) Gordon Research Conference: Atomic and Molecular Interactions, Stonehill College,

Easton, MA (Oral, Invited) Clusters, nanoparticles and nanostructures in catalysis and beyond, Mini-symposium,

Computational Material Science Laboratory of the Institute of Theoretical and Computational Chemistry (IQTCUB), Universitat de Barcelona, Barcelona, Spain

(Oral, Invited) XI Girona Seminar on Carbon, Metal, and Carbon-Metal Clusters: From Theory to Applications, Girona, Spain

2013:

(Oral, Invited) AIChE Annual Meeting, San Francisco, CA (Oral, Invited) Transatlantic Frontiers of Chemistry. Kloster Seon, Germany (Oral) 1st International Conference on Chemical Bonding, Lihue, HI (Oral, Invited) Workshop on Multiscale Theory and Simulation, Chicago, IL (Poster) North American Catalysis Society Meeting, Louisville, KY (Poster) Gordon Research Conference, Chemical Reactions at Surfaces, Les Diablerets, Switzerland (Invited Keynote Lecture) 3rd Molecular Materials Meeting (M3), Singapore

2012:

(Oral, invited) 7th Singapore International Chemistry Conference (SICC-7). Singapore (Oral, invited) Bridging the gap between ab initio and classical simulations, symposium at the 244th National ACS Meeting, Philadelphia, PA (Invited Keynote Lecture) International Conference of Young Researchers on Advanced Materials,

Singapore (Oral, invited) Quantum Mechanics and Molecular Dynamics of Organic and Biological Reactivity,

satellite to the ICQC, Los Angeles, CA


(Oral, invited) Nonadiabatic Dynamics: Surface Hopping and Beyond, special symposium dedicated to John Tully’s 70th Birthday, the 243th National ACS Meeting, San Diego, CA

2011:

(Oral, invited) Understanding Chemical Reactivity through Computational Chemistry, symposium at the Western Regional American Chemical Society, Pasadena, CA

(Oral, invited) Building Bonds: A Joint China-U.S. Workshop for Women Researchers in Chemistry, Beijing, China

(Oral, invited) Navigating Chemical Compound Space for Materials and Bio Design, a long-term program at the UCLA Institute for Pure and Applied Mathematics.

(Oral, invited) CNSI-JAIST workshop, Los Angeles, CA 2010:

(Oral, invited) 240 National ACS meeting, John Tully 70th Birthday Symposium, Boson, MA (Poster) Gordon Research Conference, New London, NH (Poster) Biophysical Society Meeting, San Francisco

Before 2010:

(Oral, invited) Alexandrova, A. N.; Jorgensen, W. L. Protein Design Processes, Seattle, WA, September 2008.

(Oral) Alexandrova, A. N.; Jorgensen, W. L. 236 National ACS Meeting, Philadelphia, PA, August 2008. (Poster) Alexandrova, A. N.; Jorgensen, W. L. American Conference on Theoretical Chemistry,

Northwestern University, Evanston, IL, July 2008. (Oral, invited) Alexandrova, A. N.; Jorgensen, W. L. Protein Design Processes, Islamorada, FL, December

2007. (Poster, Invited) Alexandrova, A. N.; Jorgensen, W. L. Protein Design Processes, Islamorada, FL,

December 2007. (Poster, invited) Alexandrova, A. N.; Jorgensen, W. L.; Baker, D. BSM Symposium, Yale University,

August 2007. (Poster) Alexandrova, A. N.; Jorgensen, W. L.; Baker, D. 234th National ACS Meeting, Boston, MA,

August 2007. (Oral, invited) Alexandrova, A. N.; Jorgensen, W. L. Protein Design Processes, Santa Fe, NM, June 2007. (Oral, invited) Alexandrova, A. N.; Jorgensen, W. L.; Baker, D. Northeastern Section YCC ACS

Chemistry Research Conference, Boston, MA, April 2007. (Online, invited) Alexandrova, A. N.; Jorgensen, W. L. The Electronic Computational Chemistry

Conference, April, 2007. (Oral, invited) Alexandrova, A. N.; Jorgensen, W. L. Protein Design Processes, Los Angeles, CA, January

2007. (Poster) Alexandrova, A. N.; Jorgensen, W. L. Academic Employment Initiative, 232 National ACS

Meeting, San Francisco, CA, September 2006. (Poster) Alexandrova, A. N.; Jorgensen, W. L. 232 National ACS Meeting, San Francisco, CA, September

2006. (Oral, invited) Alexandrova, A. N.; Tubert-Brohman, I.; Guimarães, C.; Jorgensen, W. L. Protein Design

Processes, Islamorada, FL, April 2006. (Poster, invited) Alexandrova, A. N.; Tubert-Brohman, I.; Guimarães, C.; Jorgensen, W. L. Protein Design

Processes, Islamorada, FL, April 2006. (Poster) Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H.-J.; Wang, L.-S. 229 National ACS Meeting, San

Diego, CA, March 2005.


(Poster) Elliott, B. M.; Boldyrev, A. I.; Alexandrova, A. N.; Zhai, H.-J.; Yang, X.; Wang, X.-B.; Wang, L.-S. 229 National ACS Meeting, San Diego, CA, March 2005.

(Poster) Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H.-J.; Wang, L.-S. Winter School in Theoretical Chemistry, Helsinki, Finland, December 2004.

(Poster) Alexandrova, A. N.; Boldyrev, A. I. 85 Meeting of the AAAS Pacific Division, Logan, UT, June 2004.

(Poster) Alexandrova, A. N.; Boldyrev, A. I. 59 Joint Regional Meeting of the Northwest and Rocky Mountain Sections of the ACS, Logan, UT, June 2004.

(Poster) Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H.-J.; Wang, L.-S. 227 National ACS Meeting, Anaheim, CA, March 2004.

(Poster) Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H.-J.; Wang, L.-S. 20 Symposium on Molecular Structure, Austin, TX, March 2004.

(Poster) Elliott, B. M.; Boldyrev, A. I.; Alexandrova, A. N.; Zhai, H.-J.; Yang, X.; Wang, X.-B.; Wang, L.-S. 20th Symposium on Molecular Structure, Austin, TX, March 2004.

(Poster) Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H.-J.; Wang, L.-S. 225 National ACS Meeting, New Orleans, LA, USA. March 2003.

(Oral) Alexandrova, A. N.; Kozlova, L. M. B.S./M.S. Diploma Public Defense, June, 2000. (Oral) Alexandrova, A. N.; Chernova, R. K. Undergraduate Student Conference, Saratov, Russia, May,

1998.

Invited Lectures 2021:

Highlands in Chemistry seminar, Virginia Tech University, Department of Chemistry 2020:

Iowa State University, Department of Chemistry University of Oregon, Department of Chemistry Claremont Colleges (Harvey Mudd, Pomona, Scripps, Pitzer, Claremont McKenna) Universidad de Chile, Santiago, Chile, Departamento de Fisica

2019: MIT, Department of Chemistry Woodward Colloquium, Harvard University, Department of Chemistry and Chemical Biology Rutgers University, Department of Chemistry University of Utah, Department of Chemistry University of California Davis, Department of Chemistry University of California Santa Barbara, Department of Chemistry George Washington University, Department of Chemistry University of Tennessee, Department of Chemistry

2018:

Molecular Foundry, nanoscience research facility at the Lawrence Berkeley National Laboratory Pennsylvania State University, Department of Chemistry John P. Reeves Distinguished Visiting Scientist Lectureship, Juniata College, Department of Chemistry

2017: Women in Quantum Science & Engineering Lectureship, Pittsburgh Quantum Institute,


2016:

Los Alamos National Laboratory, Division of Theory University of Colorado, Boulder, Department of Chemistry Colorado State University, Department of Chemistry University of Texas in Austin, Department of Chemistry University of Girona, Spain ENS Lyon, Institute of Chemistry, France EPFL Lausanne, Switzerland University of Basel, Switzerland ETH Zurich, Switzerland

2015:

Johns Hopkins University, Department of Chemistry ENS Lyon, Institute of Chemistry, France ETH Zurich, Switzerland University of Nevada, Reno, Department of Chemistry University of California, Riverside, College of Engineering Brown University, Department of Chemistry MIT-Harvard-BU, Greater-Boston-Area Theoretical Chemistry Seminar series (invited by students) University of Wisconsin, Madison, Department of Chemistry

2014: University of California, Berkeley, Department of Chemistry University of Toronto, Department of Chemistry, Canada University of Houston, Department of Chemistry

2013:

Ghent University, Center for Molecular Modeling, Belgium Sorbonne University, the Laboratory of Theoretical Chemistry, Paris, France University of Washington, Department of Chemistry Colorado School of Mines, Department of Chemistry and Geochemistry Rice University, Department of Chemistry Marburg University, Germany University of Amsterdam, Van't Hoff Institute for Molecular Sciences, Netherlands Stanford University, Department of Chemistry California Institute of Technology, Department of Chemistry University of California, San Diego, Department of Chemistry University of North Carolina at Chapel Hill, Department of Biochemistry and Biophysics

2012:

National University of Singapore, Department of Chemical Engineering Unidad Mérida, Departamento de Fisica Aplicada, Mexico University of Pittsburgh, Department of Chemistry Northwestern University, Department of Chemistry University of Chicago, James Franck Institute University of California, Los Angeles, Department of Chemistry and Biochemistry National University of Singapore, Department of Chemical Engineering


2011: Utah State University, Department of Chemistry and Biochemistry University of Southern California, Department of Chemistry

2010:

Arizona State University, Department of Chemistry University of California, Berkeley, Department of Chemistry, Prof. William Lester group California State University, Northridge, Department of Chemistry and Biochemistry

2009:

University of Notre Dame, Department of Chemistry University of Colorado, Boulder, Department of Chemistry and Biochemistry Syracuse University, Department of Chemistry University of Virginia, Department of Chemistry University of California, Los Angeles, Department of Chemistry and Biochemistry

2008:

University of California, Merced, School of Natural Sciences Brown University, Department of Chemistry University of the Virgin Inlands, School of Mathematics and Science University of Maryland at College Park, Energy Research Center, College of Engineering Colorado School of Mines, Department of Chemistry and Geochemistry University of Georgia, Department of Chemistry Massachusetts Institute of Technology, Department of Chemical Engineering Johns Hopkins University, School of Medicine, Department of Biophysics and Biophysical Chemistry Stanford University, Department of Chemical Engineering

2007:

University of Washington, Department of Chemistry University of Vermont, Department of Chemistry University of California, Berkeley, Department of Chemical Engineering Worcester Polytechnic Institute, Department of Chemistry

2006:

Michigan Technological University, Department of Chemistry Illinois Institute of Technology, Department of Chemical and Environmental Engineering San Francisco State University, Department of Chemistry Wichita State University, Department of Chemistry

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