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    158. Reilley, D. J.; Arraf, Z.; Alexandrova, A. N. Contrasting Effects of Inhibitors Li+ and Be2+ on Catalytic Cycle of Glycogen Synthase Kinase-3β. 2021, submitted.

    157. Hennefarth, M. R.; Alexandrova, A. N. Advances in Optimizing Enzyme Electrostatic Preorganization. 2021, Curr. Opin. Struct. Biol.,accepted.

    156. Bím, D.; Alexandrova, A. N. Electrostatic Regulation of Blue Copper Sites. 2021, submitted.

    155. 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. 2021, submitted.

    154. Vargas, S.; Hennefarth, M. R.; Liu, Z.; Alexandrova, A. N. Machine Learning to Predict Reaction Barriers from the Reactant State Electron Density. 2021, submitted.

    153. 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, 2021, submitted.

    152. 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

    151. Shumilov, K. D.; Mehmedovic, Z.; Yin, H.; Poths, P.; Nuryyeva, S.; Liepuoniute, I.; Jang, C.; Alexandrova, A. N. Understanding hardness of doped WB4.2. 2021, J. Phys. Chem. C, 125, 9486-9496. Download

    150. Urwin, D. J.; Alexandrova, A. N. Regularization of Least Squares Problems in CHARMM Parameter Optimization by Truncated Singular Value Decompositions. 2021, J. Chem. Phys., 154, 184101. Download

    149. Reilley, D. J.; Wang, J.; Dokholyan, N. V.; Alexandrova, A. N. Titr-DMD - A Rapid, Coarse-Grained Quasi-All-Atom Constant pH Molecular Dynamics Framework. 2021, J. Chem. Theor. Comput., accepted.

    148. Mehta, R.; Rivera, D. D.; Reilley, D. J.; Thomas, P. W.; Hinojosa, A.; Tan, D.; Stewart, A. C.; Crowder, M. W.; Alexandrova, A. N.; Fast, W.; Que E. L. Visualizing the dynamic metallation state of NDM-1 in bacteria using a reversible fluorescent probe. 2021, J. Am. Chem. Soc., accepted. Download

    147. Bím, D.; Alexandrova, A. N. Local Electric Fields as a Natural Switch of Heme-Iron Protein Reactivity. 2021 ACS Catal.,11, 6534-6546. Download, ChemRxiv

    146. Urwin, D. J.; Alexandrova, A. N. Dihedral Parameterization of PAH-DNA Adduct Covalent Bonds in the CHARMM Molecular Mechanics Force Field. 2021, submitted.

    145. 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. 2021, submitted.

    144. Hennefarth, M. R.; Alexandrova, A. N. Heterogeneous Intramolecular Electric Field as a Descriptor of Diels-Alder Reactivity. 2021, J. Phys. Chem. A, 125, 1289-1298. Dowloan, ChemRxiv

    143. 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, arXiv:2010.04207

    142. 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

    141. 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. 2021, submitted.

    140. Sun, G.; Fuller, J. T.; Alexandrova, A. N.; Sautet, P. Reaction induced catalyst restructuring as a major player for methane dissociaiton on alumina supported Pt clusters. 2021, ACS Catal., 11, 1877-1885. Download

    139. Guo, H.; Dickerson, C. E.; Shin, A. J.; Zhao, C.; Atallah, T. L.; Caram, J. R.; Campbell, W. C.; Alexandrova, A. N. Surface Chemical Trapping of Optical Cycling Centers. 2021, Phys. Chem. Chem. Phys., 23, 211-218. Special Issue on Quantum Computing and Quantum Information Storage, Download.

    138. 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

    137. 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. 2020, J. Am. Chem. Soc., 142, 18093-18102. Download.

    136. 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.

    135. Zandkarimi, B.; Gorey, T. J.; Li, G.; Munarriz, J.; Anderson, S. L.; Alexandrova, A. N. Alloying with Sn Suppresses Sintering of Size-Selected Sub-Nano Pt Clusters on SiO2 with and without Adsorbates. 2020, Chem. Mater., 32, 8595-8605. Dowload.

    134. Munarriz, J.; Robinson, P. J.; Alexandrova, A. N. Towards a Single Chemical Model to Understand Lanthanide Hexaborides. 2020, Angew. Chem. Int. Ed., 59, 22684-22689. Download

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

    132. Zandkarimi, B.; Alexandrova, A. N. Can Fluxionality of Subnanometer Cluster Catalysts Solely Cause Non-Arrhenius Behavior in Catalysis? 2020, J. Phys. Chem. C, 124, 19556-19562special virtual issue "Metal Clusters, Nanoparticles, and the Physical Chemistry of Catalysis", Download.

    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. 2020, Chem. Mater., 15, 6800-6809. Download.

    130. Zhang, R.; AthariBorojeny, M.; Collinge, G.; Iablokov, V.; Shumilov, K.; Alexandrova, A. N.; Kruse, N.; McEwen, J.-S. Promoting the cleavage of C-O bonds at the interface between a metal oxide cluster and a Co(0001) support. 2020, ACS Catal., accepted.

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

    128. Guo, H.; Sautet, P.; Alexandrova, A. N. Reagent Triggers Isomerisation of Fluxional Cluster Catalysts via Dynamic Coupling. 2020, J. Phys. Chem. Lett., 11, 3089-3094. Download

    127. 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

    126. Fuhr, A.; Alexandrova, A. N.; Sautet, P. Stoichiometry-Controllable Optical Defects in CuxIn2-xSy Quantum Dots for Energy Harvesting. 2020, J. Mater. Chem. A., 8, 12556-12565. Download

    125. 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

    124. 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, Oxidation State, and Size Effect Fight. 2020, J. Phys. Chem. C, 124, 10057-10066. Download

    123. 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

    122. 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

    121. 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. 2020, Biophys. J., 118, 2979-2988. Download

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

    119. 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. 2020, Angew. Chem. Int. Ed., VIP article, 59, 10996-110022. Download.

    118. 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

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

    116. Zhai, H.; Sautet, P.; Alexandrova, A. N. Global Optimization of Adsorbate Covered Supported Cluster Catalysts: the Case of Pt7H10CH3 on alpha-Al2O3. 2020, ChemCatChem, 12, 762-770. Download

    115. Deng, J.; Iniguez, 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. 2020, Nat. Comm., accepted.

    114. 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, 12, 1307-1315, Highly Important Paper - Front Cover. Download

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

    112. 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

    111. 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

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

    109. Axtell, J.;Messina, M.; Liu, J.-Y.; Galaktionova, D.; Schwan, L. J.; Porter, T.; Savage, M.; Wixtron, A.; Rheingold, A.; Kubia, C.; Winkler, J.; Gray, H.; Kral, P.; Alexandrova, A. N.; Spokoyny, A. Photooxidative Generation of Dodecaborate-Based Weakly Coordinating Anions. 2019, Inorg. Chem., 58, 10516-10526. Download

    108. Gorey, T.; Zandkarimi, B.; Li, G.; Baxter, E.; 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. 2019, J. Phys. Chem. C, 123, 16194-16209. Download

    107. Zandkarimi, B.; Alexandrova, A. N. Surface-supported cluster catalysis: ensembles of metastable states run the show. 2019, WIRES, advanced review, DOI: 10.1002/wcms.1420. Download

    106. Fuller, J.; Wilson, T. R.; Eberhart, M. E.; Alexandrova, A. N. Charge Density in Enzyme Active Site as a Descriptor of Electrostatic Preorganization. 2019, J. Chem. Inf. Model., 59, 2367-2373. Download

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

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

    103. 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. 2019, ACS Appl. Mater. Interf., 11, 10351-10355. Download

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

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

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

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

    98. Aubry, T. J.; Axtell, J. C.; Basile, V. M.; Winchell, K. J.; Lindmut, 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. 2019, Adv. Mater., 31, Article Number 1805647. Download

    97. Jimenez-Izal, E.; Gates, B.; Alexandrova, A. N. The messy story of clusters in catalysis. 2019 Physics Today, 72, 38-43. Invited Article

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

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

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

    93. Thomas, J. C.; Goronzy, D. P.; Serino, A. C.; Auluck, H. S.; Irving, O. R.; Jimenez-Izal, E.; Sautet, P.; Alexandrova, A. N.; Base, T.; Weiss, P. S. Acid-Base Control of Valency within Carbonedithiol Self-Assembled Monolayers: Molecules Do the Can-Can. 2018, ACS Nano, 12, 2211-2221. Download

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

    91. Dyck, O.; Kim, S.; Jimenez-Izal, E.; Alexandrova, A. N.; Kalinin, S. V.; Jesse, S. Building Structures Atom-by-Atom via Electron Beam Manipulation. 2018, Small, 20, 1801771. Download

    90. 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. 2018, J. Phys. Chem. C, 122, 1631-1644. Download

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

    88. Jimenez-Izal, E.; Alexandrova, A. N. Computational Design of Clusters for Catalysis. 2018, Ann. Rev. Phys. Chem., invited article, 69, 377-400. Download

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

    86. Robinson, P. J.; Liu, G.; Ciborowski, S.; Martinez-Martinez, C.; Chamorro, J. R.; McQueen, T. M.; Bowen, K. H.; Alexandrova, A. N. Mystery of Three Borides: Promiscuous Metal-Boron Bonding Governing Superhard Structures. 2017, Chem. Mater., 29, 9892-9896. Download.

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

    84. Morgensern, A.; Jaszai, M.; Eberart, M. E.; Alexandrova, A. N. Quantified Electrostatic Preorganization in Enzymes Using the Geometry of the Electron Charge Density. 2017, Chem. Sci., DOI: 10.1039/C7S01301A. Download

    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. 2017, ACS Catal., 7, 3322-3335. Download

    82. Cui, Z.; Jimenez-Izal, E.; Alexandrova, A. N. Prediciton of Two-dimensional Phase of Boron with Anisotropic Electric Conductivity. 2017, J. Phys. Chem. Lett., 8, 1224-1228. Download

    81. Robinson, P. J.; Zhang, X.; McQueen, T. M.; Bowen, K. H.; Alexandrova, A. N. SmB6- Cluster Anion: Covalency Involving f-Orbitals. 2017, J. Phys. Chem. A, 121, 1849-1854. Download

    80. Zhai, H.; Alexandrova, A. N. Fluxionality of Catalytic Clusters: When It Matters and How to Address It. 2017, ACS Catal, 7, 1905-1911. Download

    79. Ugalde, J. M.; Bultinck, P.; Bickelhaupt, F. M.; Alexandrova, A. N. The 4th International Conference on Chemical Bonding. 2016 J. Phys. Chem. A, 120, 9353-9356. Download

    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. 2016, J. Chem. Theor. Comput., 12, 6213-6226. Download

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

    76. Zhang, X.; Ganrefoer, G.; Alexandrova, A. N.; Bowen, K. Photoelectron Spectroscopic and Computational Study of the PtMgH3,5- Cluster Anions. 2016, Phys. Chem. Chem. Phys., 18, 19345-19349. Download

    75. Messina, M.; Axtell, J.; Wang, Y.; Chong, P.; Wixtrom, A.; Kirlikovali, K.; Upton, B.; Hunter, B.; Shaafat, O.; Khan, S.; Winkler, J.; Gray, H.; Alexandrova, A. N.; Maynard, H. D.; Spokoyny, A. M. Visible Light-Induced Olefin Activation Using 3D Aromatic Boron-Rich Cluster Photooxidants. 2016, J. Am. Chem. Soc., 138, 6952-6955. Highlighted in Science magazine. Download

    74. Gallup, N. M.; Alexandrova, A. N. Use of QM/DMD as a Multiscale Approach to Modelling Metalloenzymes. 2016, Methods in Enzymology, 577, 319-399. Download

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

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

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

    70. Jimenez-Izal, E.; Alenxadrova, A. N.* sigma-aromaticity in polyhydride complexes of Ir, Os, and Pt. 2016, Phys. Chem. Chem. Phys., 18, 11644-11652. Invited article for the special issue on aromaticity. Download.

    69. Qiu, Z.; Zeng, G.; Ha, M.-A.; Hou, B.; Mechlenburg, M.; Shi, H.; Alexandrova, A. N.; Cronin, S. B. Microscopic study of atomic layer deposition of TiO2 on GaAs and its photocatalytic applications. 2015, Chem. Mater., 27, 7977-7981. Download.

    68. Zhang, X.; Robinson, P. J.; Alexandrova, A. N.*; Bowen, K. H.* Photoelectron Spectroscopic and Theoretical Study of the [HPd(nu2-H2]- Cluster Anion. 2015, J. Chem. Phys., 143, 094307. Download.

    67. Robinson, P. J.; Alexandrova, A. N.* Assessing the bonding properties of individual molecular orbitals. 2015, J. Phys. Chem. A, 119, 12862-12867. Download.

    66. Qiu, J.; Zeng, G.; Ha, M.-A.; Ge, M.; Lin, Y.; Hettick, M.; Alexandrova, A. N.; Javery, A.; Cronin, S. B.* Artificial Photosynthesis on TiO2-Passivated InP Nanopillars. 2015, Nano Lett, 15, 6177-6181. Download.

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

    64. Nandula, A.; Trinh, Q. T.; Saeys, M.;* Alexandrova, A. N.* Origin of Extraordinary Stability of Square Planar Carbon in Surface Carbides of Co and Ni, and Beyond. 2015, Angew. Chem. Int. Ed., VIP paper, 54, 5312-5316. Download

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

    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. 2015, Biochemistry, 54, 6490-6500. Download

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

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

    59. Nedd, S.; Alexandrova, A. N.* Pd-catalyzed formation of coumarine. A theoretical study. 2015, Phys. Chem. Chem. Phys., 17, 1347-1353. Download

    58. Alexandrova, A. N.;* Bouchard, L.-S. Sub-nano clusters: the last frontier of inorganic chemistry. 2015 Adv. Chem. Phys., 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

    57. Ha, M.-A.; Dadras, J.; Alexandrova, A. N.* Rutile-deposited Pt-Pd clusters: a hypothesis regarding the stability at 50/50 ratio. 2014, ACS Catal., 4, 3570-3580. Invited article to be included in the special issue on computational catalysis. Download.

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

    55. Li, Z.; Gibson, R.; Le, T.; Poddar, T.; Smith, Q. A.; Santsiero, B. D.; Czernin, J.; Alexandrova, A. N.; Jung, M. E.; Radu, C. C.; Lavie, A. Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability. 2014, J. Med. Chem., 57, 9480-9494. Download

    54. Shen, L.; Dadras, J.; Alexandrova, A. N.* Pure and Zn-Doped Pt Clusters Go Flat and Upright on MgO(100). 2014, Phys. Chem. Chem. Phys., special issue on Size Selected Clusters and Particles: from Physical Chemistry to Catalysis, 16, 264366-26442. Cover Article. Download

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

    52. Zhang, X.; Liu, G.; Gantefoer, G.; Bowen, K. H.;* Alexandrova, A. N.* ZnPtH5-, a sigma-Aromatic Cluster. 2014, J. Phys. Chem. Lett., 4, 1596-1601. Highlighted in Chemistry World, UK. Download

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

    50. Zhang, X.; Bowen, K. H.;* Alexandrova, A. N.* PtAl- and PtAl22- Ions: Theoretical and Photoelectron Spectroscopic Characterization. 2014, J. Chem. Phys., 140, 164316. Download

    49. 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). 2013, Chem. Phys. Lett., 588, 37-42. Download

    48. Alexandrova, A. N.;* Huber, S.;* Tavassoli, A.* The 3rd Transatlantic Frontiers in Chemistry Symposium 2013 Chem. Eur. J., 19, 15777-15783. Invited Article Download

    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. 2013 J. Med. Chem., 56, 6696-6708. Download

    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. 2013 J. Phys. Chem. Lett., 4, 2250-2255. Download

    45. Sparta, M.; Valdez, C. E.; Alexandrova, A. N.* Metal-dependent activity of Fe and Ni acireductone dioxygenases: how two electrons reroute the catalytic pathway. 2013 J. Mol. Biol., 245, 3007-3018. Featured on the Journal Cover. Download

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

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

    42. Schmidt, N. W.; Lis, M.; Alexandrova, A. N.;* Tew, G. N. ;* Wong, G. L.* Engineering principles of peptide induced me mebrane curvature from quantum mechanical models and syntheti c molecular transporter sequences. 2012 J. Am. Chem. Soc., 134, 19207-19216. Download

    41. Sparta, M.; Alexandrova, A. N.* How metal substitution affects the enzymatic activity of COMT. 2012 PLoS ONE, 7, e47172. Download

    40. Ramachandran, S.; Temple, B.; Alexandrova, A. N.; Chaney, S. G.; Dokholyan, N. V.* Recognition of Platinum-DNA adducts by HM GB1a. 2012 Biochemistry, 51, 7608-7617. Download

    39. Valdez, C. E.; Alexandrova, A. N.* Why Urease is a di-Nickel Enzyme, whereas the CcrA beta-Lactamase is a di-Zinc Enzyme. 2012 J. Phys. Chem. B., 116, 10649-19656. Download

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

    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. Selected AB42-/- (A = C, Si, Ge; B = Al, Ga, In) Ions: A Battle between Covalency and Aromaticity, and Prediction of Square Planar Si in S iIn42-/-. 2012 Phys. Chem. Chem. Phys. 14, 14815-14821. Invited article. Featured on Journal Cover. Highlighted in UCLA Newsroom. Download

    36. Zhang, J.;* Sergeeva, A. P.; Sparta, M.; Alexandrova, A. N.* Photo-driven Molecular Wankel Engine B13 +. 2012 Angew. Chem. Int. Ed. 51, 8512-8515. Designated as the VIP article. Highlighted in Nature Nanotechnology, Chemistry World, Russian News Portal lenta.ru, NextBigFuture, PDAON.com, and other media worldwide. Download

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

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

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

    32. Alexandrova, A. N.* Quantum Mechanical Insights into Biological Processes at the Electronic Level. In Computational Mod eling of Biological Systems: From Moleucles to Pathways, Springer Science+Business Media, LLC, 2012.

    31. Alexandrova, A. N.;* Jorgensen, W. L. On the Mechanism and Rate of Spontaneous Decomposition of Amino Acids. 2011, J. Phys. Chem. B, 115, 13624-1363. Download.

    30. Zhang, J.; Alexandrova, A. N.* Structure, stability, and mobility of small Pd clusters on stoicheometric and defective TiO2 (110) surfaces. 2011, J. Chem. Phys., 135, 174702. One of 6 article selected for publication in the Virtual Journal of Nanoscale Science & Technology (an edited compilation of links to articles covering a focused area of frontier research, published by the AIP and the APS), in the area of surfaces and interfaces, 2011, 24, 20. Download.

    29. Huynh, M.; Alexandrova, A. N.* Persistent Covalency and Planarity in the BnAl6-n2- and LiBnAl6-n- (n=1-6) Cluster Ions. 2011, J. Phys. Chem. Lett., 2, 2046-2051. Download

    28. Sparta, M.; Alexandrova, A. N.* Computational design and characterization of artificial enzymes for Kemp elimination. 2011, Molecular Simulation (Recent Advances in Molecular Simulations, special issue), Invited Article, 37, 557-571. Download

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

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

    25. Alexandrova, A. N.* H(H2O)n Clusters - Microsolvation of Hydrogen Atom via Molecular ab initio Gradient Embedded Genetic Algorithm (GEGA). 2010, J. Phys. Chem. A, 114, 12591-12599. Features in the virtual issue of JPC dedicated to the 150th Birthday of Marie Curie - 66 prominent women physical chemists. Download

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

    23. Alexandrova, A. N.;* Tully, J. C.; Granucci, G. Photochemistry of DNA Fragments via Semiclassical Nonadiabatic Dynamics. 2010, J. Phys. Chem. B 114, 12116-12128. Download

    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. Download

    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. Download

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

    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., 3, 1987-1992, 2007 Download

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

    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., 250, 2811, 2006. Download

    16. Zubarev, D. Yu.; Alexandrova, A. N.; Boldyrev, A. I.; Cui, L.-F.; Li, X.; Wang, L.-S. Alteration of Si62- Structure upon Na+ Coordination in NaSi6-. J. Chem. Phys., 124, 124305, 2006. Download

    15. Alexandrova, A. N.; Koyle, E.; Boldyrev, A. I. Theoretical Study of Hydrogenation of Doubly-Aromatic B7- . J. Mol. Model., 2006, 12, 569-576. Download

    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., 1, 566, 2005. Download

    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., 122, 054313, 2005. Download

    12. Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H.-J.; Wang, L.-S. Cu3C4- - a New Sandwich Molecule with Two Revolving C22--Units. J. Phys. Chem. A, 109, 562, 2005 (Featured on the Cover). Download

    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., 121, 5709, 2004. Download

    10. Alexandrova, A. N.; Zhai, H.-J.; Wang, L.-S.; Boldyrev, A. I. Molecular Wheel B82- as a New Inorganic Ligand: Photoelectron Spectroscopy and Ab Initio Characterization of the LiB8- Anion. Inorg. Chem., 43, 3552, 2004. Download

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

    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, 108, 3509, 2004. Download

    7. Zhai, H.-J.; Alexandrova, A. N.; Wang, L.-S.; Boldyrev, A. I. Hepta- and Octacoordinate Boron in Molecular Wheels of Eight- and Nine-Atom Boron Clusters: Observation and Confirmation. Angew. Chem. Int. Ed., 42, 6004, 2003. Download

    6. Zhai, H.-J.; Wang, L.-S.; Alexandrova, A. N.; Boldyrev, A. I.; Zakzewski, V. G. Photoelectron Spectroscopy and Ab Initio Study of B3- and B4- Anions and Their Neutrals. J. Phys. Chem. A, 107, 9319, 2003. Download

    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. Communications, 125, 10786, 2003. Download

    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, 107, 1359, 2003. Download

    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, 107, 1203, 2003. Download

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

    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., 117, 7917, 2002. Download