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    280. Wojcik, P.; Zhou, H.; Khvorost, T.; Zhu, G.-Z.; Lao, G.; Caram, J. R.; Alexandrova, A. N.; Hudson, E. R.; Campbell, W. C.; Krylov, A. I. Unraveling vibronic interactions in molecules functionalized with optical cycling centers. 2025, submitted.

    279. Isenberg, N.; Lee, Y.; Colombo Tedesco, C.; Chen, Z.; Alexandrova, A.; Tassone, C.; Rallo, R. Ripening of Rh nanoparticle catalysts in reverse water-gas shift via a machine learning model combining physics, theory, and experiment. 2025, submitted.

    278. Wei, Y.; Sautet, P.; Alexandrova, A. N. Temperature-Dependent Adsorbate-Induced Surface Roughening Onset in Electrochemical CO2 Reduction on Copper. 2025, submitted.

    277. Masubuchi, T.; Rublev, P.; Han, Y.; Perez, P. J.; Boebinger, M.; Hwang, S.; Saravanan, L.; Belnap, D. M.; Alexandrova, A. N.; Anderson, S. L. Highly active hydrogen evolution reaction (HER) catalysts formed by energetic Ptn cluster deposition: Deposition dynamics and the HER mechanism. 2025, submitted.

    276. Han, Y.; Wei, Y.; Goswami, A.; Alexandrova, A. N. Uncovering the true Active Sites in Ni-N-C Catalysts for CO₂ Electroreduction. 2025, J. Am. Chem. Soc., accepted.

    275. Chaturvedi, S. S.; Goswami, A.; Quan, J.; Petersen, A.; Ajmera, P.; Alexandrova, A. N. Distinct Electric Fields Enable Common Catalytic Function in Structurally Diverse Enzymes. 2025, J. Am. Chem. Soc., 147, 32225–32237. Download

    274. Lu, J.; Sawaya, M. R.; Chaturvedi, S. S.; Guion, D.; Lutter, L.; Ge, P.; Houk, K.; Murrali, M. G.; Cooper, G. I. D.; Jiang, Y. X.; Cheng, X.; Cascio, D.; Boyer, D. R.; Williams, C. K.; Magaki, S.; Feigon, J.; Harran, P. G.; Alexandrova, A. N.; Eisenberg, D. S. How mock-amyloid fibrils formed by a small molecule disassemble stable pathological MSA α-synuclein fibrils. 2025, submitted.

    273. Ross, R.; Han, Y.; Jeong, H.-Y.; Ynzunza, J.; Lavroff, R. H.; Banerjee, A.; Prajapati, A.; Morales-Giuo, C.; Velazquez, J.; Alexandrova, A. N.; Hahn, C. Solution and Active Site Speciation Drive Selectivity for Electrocatalytic Reactive Carbon Capture in Diethanolamine over Ni-N-C Catalysts. 2025, submitted.

    272. Baidun, M.; Kolganov, A.; Alexandrova, A. N.; Pidko, E. Hydride Accessibility and Reactivity in the Configurational and Stoichiometric Space of β-Ga2O3 for CO2 Hydrogenation. 2025, J. Phys. Chem. Lett., accepted.

    271. Vargas, S.; Gee, W.; Doyle, A.; Alexandrova, A. N. Multi-level QTAIM-Enriched Graph Neural Networks for Resolving Properties of Transition Metal Complexes. 2025, submitted.

    270. Isakov, A.; Poths, P.; Cummings, E.; Alexandrova, A. N. Role of Sn content in the activity and selectivity of PtSn/SiO2 clusters for ethane dehydrogenation. 2025, J. Phys. Chem. C, accepted.

    269. Choi J.; Banerjee, A.; Ross, R. D.; Chiu, S.; Zhang, Z.; Sacci, R.; Veith, G.; Hahn, C.; Alexandrova, A. N.; Morales-Guio, C. Amine Identity Modifies Corrosion Rates of Copper Catalysts in the Electrochemical Upgrading of CO2 from Amine Capture Solutions. 2025, J. Phys. Chem. C, accepted.

    268. Mir, A.; Banerjee, A.; Ihiri, F.; Chiu, S.; Alexandrova, A. N.; Morales-Guio, C.; Yang, J. Optimizing CO2-Loaded Aqueous Amine Solutions for Higher Electrocatalytic CO2 Reduction Activity. 2025, J. Am. Chem. Soc., accepted.

    267. Kogan, S.; Alexandrova, A. N.; Morgan, H. W. T. 5d orbital covalency controls the high-pressure polymorphism of BaO. 2025, Chem. Eur. J., accepted.

    266. Brower, R. S.; Wuille Bille, B.; Chiu, S.; Perryman, J. T.; Yao, L.; Agboola, F.; Nagasaka, C. A.; Xie, Y.; Gomez, R.; Kumari, A.; Neumann, E.; Alexandrova, A. N.; McCrory, C. C. L.; Velázquez, J. M. Selective Electrochemical Reduction of CO2 to Oxalate in Non-Aqueous Solutions using Trace Metal Pb on Carbon Supports Enhanced by a Tailored Microenvironment. 2025, Adv. Energy Mater., DOI: 10.1002/aenm.202501286 Download.

    265. Wei, J.; Zhang, Z.; Gee, W.; Zhou, Y.-W.; Herran, M.; Sautet, P.; Alexandrova, A. N.; Roldan Cuenya, B.; Kley, C. S. Surface hydroxyls promote kinetic trapping and reconstruction of copper during CO electroreduction. 2025, submitted.

    264. Chen. X.; Lee, Y.; Hong, S.; Schroeder, E.; Gericke, S.; Greg, B.; Chen, Z.; Hesse, S.; Tassone, C.; Rioux, R.; Christopher, P.; Bare, S.; Li, M.; Zakharov, D.; Alexandrova, A. N.; Head, A.; Zhou, G.; Yang, J. Defect-driven redox interplay on anatase TiO2: surface-structure dependent activation for CO2 hydrogenation catalysis. 2025, J. Am. Chem. Soc., accepted

    263. Chiu, S.; Alexandrova, A. N. Cation Effects on CO2 Delivery to Cu Electrode in Reactive Capture of CO2. 2025, J. Phys. Chem. Lett., 16, 6032-6039 Download

    262. Laderer, W. T.; Jiang, X.; Vlcek, V.; Morgan, H. W. T.; Alexandrova, A. N. Topological perturbation to a standard dehydrogenation catalyst, Pt3Sn. 2025, Chem. Sci., DOI: 10.1039/D5SC02518D Download.

    261. Goswami, A.; Zhang, Z.; Alexandrova, A. N. CO2 Electroreduction on Borated Copper Surfaces: Boron Active Sites, not Copper. 2025, submitted.

    260. Morgan, H. W. T.; Terhune, J. E. S.; Elwell, R.; Tan, H. B. T.; Perera, U. C.; Derevianko, A.; Hudson, E. R.; Alexandrova, A. N. A spinless crystal for a high-performance solid-state 229Th nuclear clock. 2025, submitted.

    259. Morgan, H. W. T.; Tan, H. B. T.; Derevianko, A.; Elwell, R.; Terhune, J. E. S.; Hudson, E. R.; Alexandrova, A. N. Design of new thorium nuclear clock materials based on polyatomic ions. 2025, Dalton Trans., DOI: 10.1039/D5DT00736D. Download.

    258. Alexandrova, A. N.; Christopher, P. Heterogeneous catalysis: Optimal performance at a phase boundary? 2025, Matter, 102209. Download

    257. Yang, Z.; Kumari, S.; Alexandrova, A. N.; Sautet, P. Catalytic Activity of Ensemble of Sites for CO2 Hydrogenation to Methanol on a ZrO2 on Cu Inverse Catalyst. 2025, J. Am. Chem. Soc., 147, 15294-15306 Download.

    256. Terhune, J. E. S; Elwell, R.; Tran Tan, H. B. et. al. Photoinduced quenching of the 229Th isomer in a solid-state host. 2025, Phys. Rev. Res., 7, L022062 Download.

    255. Lee, Y.; Chen, X.; Gericke, S.; Li, M.; Zakharov, D.; Head, A.; Yang, J.; Alexandrova, A. N. Machine-Learning-Driven Exploration of Surface Reconstructions of Reduced Rutile TiO2. 2025, Angew. Chem. Int. Ed., 64, e202501017 Download.

    254. Morgan, H. W. T.; Tran Tran, H. B.; Elwell, R.; Alexandrova, A. N.; Hudson, E. R.; Derevianko, A. Theory of internal conversion of the thorium-229 nuclear isomer in solid-state hosts. 2025, Phys. Rev. Lett., 134, 253801 Download.

    253. Zhou, H.; Khvorost, T.; Alexandrova, A. N. Caram. J. R. Vibronic Engineering for Quantum Functional Groups. 2025, Acc. Chem. Res., i58, 1181-1191 Download.

    252. Ajmera, P.; Vargas, S.; Chaturvedi, S. S.; Hennefarth, M. R.; Alexandrova, A. N. PyCPET - Computing Heterogeneous 3D Protein Electric Fields and Their Dynamics. 2025, J. Chem. Theor. Comput., 21, 4299-4308 Download.

    251. Lao, G.; Khvorost, T.; Macias, Jr., A.; Morgan, H. W. T.; Lavroff, R. H.; Choi, R.; Zhou, H.; Usvyat, D.; Zhu, G.-Z.; Garcia-Garibay, M. A.; Alexandrova, A. N.; Hudson, E. R.; Campbell, W. C. Bottom-up approach to scalable growth of molecules capable of optical cycling. 2025, Nature Chem., accepted.

    250. Morgan, H. W. T.; Elwell, R.; Terhune, J. E. S; Tran Tan, H. B.; Perera, U. C. Derevianko, A.; Alexandrova, A. N.; Hudson, E. R. 229Th-doped nonlinear optical crystals for compact solid-state clocks. 2025, Appl. Phys. Lett., 126, 111101. Downloand



    249. Green, J.; Morgan, H. W. T.; Mandigo-Stoba, M.; Gutierez, C.; Alexandrova, A. N.; Ni, N. Mapping the fermiology of the triangular lattice antiferromagnet EuAg4Sb2. 2025, Pys. Rev. B, 111, 085139. Editor's Choice. Download



    248. Shah, A. H.; Poths, P.; Wan, C.; Wang, S.; Liu, Y.; Alexandrova, A. N.; Huang, Y.; Duan, X. Specific adsorption of weakly hydrated alkali metal cations on platinum and the anomalous effect of Rb+ on hydrogen evolution reaction. 2025, submitted.

    247. Zhang, Z.; Gee, W.; Lavroff, R. H.; Alexandrova, A. N. GOCIA: Global Optimizer for Clusters, Interfaces, and Adsorbates. 2025, Phys. Chem. Chem. Phys., 27, 696-706. 2025 HOT Article Download

    246. Prajapati, A.; Hahn, C.; Weidinger, I.; Shi, Y.; Lee, Y.; Alexandrova, A. N.; Thompson, D.; Bare, S. R.; Chen, S.; Yan, S.; Kornienko, N. Best Practices for In-Situ and Operando Techniques within Heterogeneous Catalytic Systems. 2025, Nat. Comm., 16, 2593. Download



    245. Cheng, D.; Nguyen, K.-L. C.; Sumaria, V.; Wei Z.; Zhang, Z.; Gee, W.; Li, Y.; Morales-Guio, C. G.; Heyde, M.; Roldan Cuenya, B.; Alexandrova, A. N.; Sautet, P. Structure Sensitivity and Catalyst Restructuring for CO2 Electro-reduction on Copper. 2025, Nat. Comm., 16, 4064 Download.

    244. Li, B. Y.; Duong, T.; Neuhauser, D.; Alexandrova, A. N.; Caram, J. R. Simple Algorithm for Converting Random Number Generator Outputs to Universal Distributions to Aid Teaching and Research in Modern Physical Chemistry. 2025, submitted.

    243. Kareem, H.; Lee, Y.; Saqib, M.; Tran, D.; Alexandrova, A. N.; Wachsman, E.; Baker, D. High Performance PtNi Nanowire Catalysts as Cathode Surface Modifiers for Suppressing Cation Segregation in Low Temperature Solid Oxide Fuel Cells. 2025, ACS Catal., accepted.

    242. Li, G.; Chiu, S.; Morgan, H. W. T.; Fuchs, A. T.; Isakov, A.; Poths, P.; Zhang, Z.; Alexandrova, A. N.; Anderson, S. L. Size-dependent effects of Ge addition on the coking and sintering tendency of PtnGex/alumina (n=4,7,11) model catalysts. 2025, J. Catal., 448, 116196 Download.

    241. Wan, C.; Zhang, Z.; Wang, S.; Sun, Q.; Liu, E.; Pu, H.; Zhang, A.; Chen, Z.; Shah, A. H.; Alexandrova, A. N.; Jia, Q.; Huang, Y.; Duan, X. Reorganizing Pt surface water structure for highly efficient alkaline hydrogen oxidation reaction. 2025, J. Am. Chem. Soc., 147, 12162-12169. Download

    240. Lavroff, R. H.; Kats, D.; Maschio, L.; Bogdanov, N.; Alavi, A.; Alexandrova, A. N.; Usvyat, D. Aperiodic fragments in periodic solids: Eliminating the need for supercells and background charges in electronic structure calculations of defects. 2025, J. Chem. Phys., accepted.

    239. Weng, G.; Alexandrova, A. N. Unraveling the Surface Termination and Evolution of Surface States for Electrocatalyst PtSn4 in Alkaline HER. 2025, ACS Catal., 15, 10448-10458 Download.

    238. Biswas, S.; Cokas, J.; Paul, D.; Dias, N.; Finn, M. T.; Hudak, B. M.; Epshteyn, A.; Alexandrova, A. N.; Ahmed, M.; Kaiser, R. I. Unconventional Low Temperature Decomposition of a Saturated Hydrocarbon over Atomically-Dispersed Titanium-Aluminum-Boron Catalyst. 2025, Nat. Comm., accepted.

    237. Eberhart, M. E.; Alexandrova, A. N.; Ajmera, P.; Bím, D.; Chaturvedi, S.; Vargas, S.; Wilson, T Methods for Theoretical Treatment of Local Fields in Proteins and Enzymes. 2025, Chem. Rev., accepted. Download



    236. Pineda, S.V.; Chhetri, P.; Bara, S.; Elskens, Y.; Casci, S.; Alexandrova, A.N.; Au, M.; Athanasakis-Kaklamanakis, M.; Bartokos, M.; Beeks, K.; Bernerd, C.; Claessens, A.; Chrysalidis, K.; Cocolios, T.E.; Correia, J.G.; De Witte, H.; Elwell, R.; Ferrer, R.; Heinke, R.; Hudson, E.R.; Ivandikov, F.; Kudryavtsev, Yu.; Köster, U.; Kraemer, S.; Laatiaoui, M.; Lica, R.; Merckling, C.; Morawetz, I.; Morgan, H.W.T.; Moritz, D.; Pereira, L.M.C.; Raeder, S.; Rothe, S.; Schaden, F.; Scharl, K.; Schumm, T.; Stegemann, S.; Terhune, J.; Thirolf, P.G.; Tunhuma, S.M.; Van Den Bergh, P.; Van Duppen, P.; Vantomme, A.; Wahl, U.; Yue, Z. Radiative Decay of the 229mTh Nuclear Clock Isomer in Different Host Materials. 2025, Phys. Rev. Res., 7, 013052. Download

    235. Lavroff, R. H.; Cummings, E.; Sawant, K.; Zhang, Z.; Sautet, P.; Alexandrova, A. N. Cu-supported ZnO in Conditions of CO2 Reduction to Methanol: Why 0.2 ML Coverage? 2024, J. Phys. Chem. Lett., 15, 11745-11752. Download

    234. Wojcik, P.; Khvorost, T.; Lao, G.; Zhu, G.-Z.; Macias Jr., A.; Caram, J. R.; Campbell, W. C.; Garcia-Garibay, M. A.; Hudson, E. R.; Alexandrova, A. N.; Krylov, A. I. Photoswitching molecules functionalized with optical cycling centers provide a novel platform for studying chemical transformations in ultracold molecules. 2024, J. Phys. Chem. A, 129, 1929-1940. Download

    233. Elwell, R.; Terhune, J. E. S.; Morgan, H. W. T.; Alexandrova, A. N.; Tran Tan, H. B.; Derevianko, A.; Hudson, E. R. 229ThF4 thin films for solid-state nuclear clocks. 2024, Nature, 636, 603-608. Download

    232. Vargas, S.; Chaturvedi, S.; Alexandrova, A. N. Machine-learning prediction of protein function from the portrait of its intramolecular electric field. 2024, J. Am. Chem. Soc., 146, 28375-28383. Download

    231. Eberhart, M. E.; Wilson, T. R.; Jones, T.; Alexandrova, A. N. Electric fields imbue enzyme reactivity by aligning active site fragment orbitals. 2024, Proc. Natl. Acad. Sci., i121, e2411976121. Download

    230. Weng, G.; Alexandrova, A. N. Understanding the Finite Size and Suface Relaxation Effects on the Surface States of Bi2Se3 Family Topological Insulator. 2024, J. Phys. Chem. C, 128, 20659-20669. Download

    229. Elwell, R.; Schneider, C.; Jeet, J.; Terhune, J. E. S.; Morgan, H. W. T.; Alexandrova, A. N.; Tan, H. B. T.; Derevianko, A.; Hudson, E. R. Laser excitation of the 229Th nuclear isomeric transition in a solid-state host. 2024, Phys. Rev. Lett., 133, 013201. Dowload PRL Editors' Suggestion.

    228. Zhang, Z.; Gee, W.; Sautet, P; Alexandrova, A. N. H and CO Co-induced Surface Roughening on Cu in CO2 Electroreduction Conditions. 2024, J. Am. Chem. Soc., 146, 16119-16127. Download

    227. Chaturvedi, S. S.; Vargas, S.; Ajmera, P.; Alexandrova, A. N. Directed Evolution of Protoglobin Optimizes the Enzyme Electric Field. 2024, J. Am. Chem. Soc., 146, 16670-16680. Download

    226. Khvorost, T.; Wojcik, P.; Chang, C.; Calvillo, M.; Dickerson, C. E.; Krylov, A. I.; Alexandrova, A. N. Dual optical cycling centers mounted on an organic scaffold. 2024, J. Phys. Chem. Lett., i15, 5665-5673. Download

    225. Vargas, S.; Gee, W.; Alexandrova, A. N. High-throughput Quantum Theory of Atoms in Molecules (QTAIM) for Geometric Deep Learning of Molecular and Reaction Properties. 2024, Digital Discovery, DOI: 10.1039/D4DD00057A. Download

    224. Shin, A. J.; Zhao, C.; Shen, Y.; Dickerson, C. E.; Li, B.; Bím, D.; Alson, L. K.; Atallah, T. L.; Alexandrova, A. .; Diaconescu, P. L.; Campbell, W. C.; Caram, J. Toward liquid cell quantum sensing: Ytterbium complexes with ultra-narrow absorption. 2024, Science, 385, 651-656. Download

    223. Green, J.; Emmanouilidou, E.; Morgan, H. W. T.; Laderer, W. T.; Hu, C.; Loera, J.; Alexandrova, A. N.; Ni, N. Fermiology and transport properties of the candidate topological crystalline insulator SrAg4Sb2. 2024, Pys. Rev. Mater., 8, 054205. PRM Editors' Suggestion Download

    222. Choi, J.; Chiu, S.; Banerjee, A.; Sacci, R. L.; Veith, G. M.; Stieber, C.; Hahn, C.; Alexandrova, A. N.; Morales-Guio, C. G.; Corrosion and enhanced hydrogen evolution in electrochemical reduction of ammonium carbamate on transition metal surfaces. 2024, J. Phys. Chem. Lett., 15, 8007-8017. Download

    221. Weng, G.; Laderer, W.; Alexandrova, A. N. Understanding the Adiabatic Evolution of Surface States in Tetradymite Topological Insulators under Electrochemical Conditions. 2024, J. Phys. Chem. Lett., 15, 2732-2739. Download

    220. Urwin, D. J.; Tran, E.; Alexandrova, A. N. Relative Genotoxicity of Polycyclic Aromatic Hydrocarbons via Free Energy Perturbation Approaches. 2024, Proc. Natl. Acad. Sci., 121 (37) e2322155121. Download

    219. Akopov, G.; Hu, S.; Shumilov, K.; Hamilton, S.; Pangilinan, L.; Mehmedović, Z.; Yin, H.; Robinson, P. J.; Roh, I.; Kavner, A.; Alexandrova, A. N.; Tolbert, S.; Kaner, R. Hardening in Tungsten Tetraboride with the Addition of Carbon, Zirconium and Silicon: Intrinsic vs Extrinsic Effects. 2024, Chem. Mater., 36, 3233-3245. Download

    218. Salcedo, A.; Alexandrova, A. N.; Loffreda, D.; Michel, C. The Role of Oxidizing Conditions in the Dispersion of Supported Platinum Nanoparticles Explored by Ab Initio Modeling. 2024, J. Phys. Chem. C, 128, 3805-3814. Download

    217. Qie, B.; Wang, Z.; Jiang, J.; Zhang, Z.; Jacobse, P.; Lu, J.; Li, X.; Liu, F.; Alexandrova, A. N.; Louie, S.; Crommie, M.; Fischer, F. Synthesis and Characterization of Low Dimensional N-Heterocyclic Carbene Lattices. 2024, Science, 384, 6698. Download

    216. Poths, P.; Vargas, S.; Sautet, P.; Alexandrova, A. N. Thermodynamic equilibrium versus kinetic trapping: thermalization of cluster catalyst ensembles can extend beyond reaction timescales. 2024, ACS Catal., 14, 5403-5415. Download

    215. Zhu, G.-Z.; Lao, G.; Dickerson, C. E.; Caram, J. R.; Campbell, W. C.; Alexandrova, A. N. Hudson, E. R. Extending the Large Molecule Limit: The Role of Fermi Resonance in Developing a Quantum Functional Group. 2024, J. Phys. Chem. Lett., 15, 590-597. Dowload

    214. Cheng, D.; Alexandrova, A. N.; Sautet, P. H-induced restructuring on Cu(111) triggers CO electro-reduction in acidic electrolyte. 2024, J. Phys. Chem. Lett., 15, 1056-1061. Download

    213. Lavroff, R. H.; Munarriz, J.; Dickerson, C. E.; Munoz, F.; Alexandrova, A. N. Chemical Bonding Dictates Drastic Critical Temperature Difference in Two Seemingly Identical Superconductors. 2024, Proc. Natl. Acad. Sci. USA, 121, e2316101121. Download

    212. Cabezas-Escares, J.; Barrera, N. F.; Lavroff, R. H.; Alexandrova, A. N. Cardenas, C.; Munoz, F. Electronic Structure and Vibrational Stability of Copper-substituted Lead Apatite (LK-99). 2024, Phys. Rev. B, 109, 144515. Download

    211. Shah, A. H.; Zhang, Z.; Wan, C.; Wang, S.; Wang, L.; Alexandrova, A. N.; Huang, Y.; Duan, X. The platinum-surface water orientation dictates hydrogen evolution reaction kinetics in alkaline media. 2024, J. Am. Chem. Soc., 146, 9623-9630. Download

    210. White, K. E.; Avery, E. M.; Cummings, E.; Hong, X.; Langecker, J.; Vetushka, A.; Dusek, M.; Machacek, J.; Visnak, J.; Endres, J.; Bastl, Z.; Mete, E.; Alexandrova, A. N.; Base, T.; Weiss, P.S. Competing Intermolecular and Molecule-Surface Interactions: Dipole-Dipole Driven Patterns in Mixed Carborane Self-Assembled Monolayers. 2024, Chem. Mater., 36, 2085-2095. Download.

    209. Li, B. Y.; Dickerson, C. E.; Shin, A. J.; Zhao, C.; Shen, Y.; He, Y.; Diaconescu, P. L.; Alexandrova, A. N.; Caram, J. R. Elucidating Ultranarrow 2F7/2 to 2F5/2 Absorption in Ytterbium(III) Complexes. 2024, Chem. Sci., 15, 12451-12458. Download.

    208. Dickerson, C. E.; Alexandrova, A. N.; Narang, P.; Philbin, J. P. Single molecule superradiance for optical cycling. 2024, submitted.

    207. Roshandel, H.; Vargas, S.; Lai, A.; Alexandrova, A. N.; Diaconescu, P. L. Prediction of Reaction Orthogonality using Machine Learning. 2025, submitted.

    206. Zelevinski, T.; Izmaylov, A. F.; Alexandrova, A. N. Physical Chemistry of Quantum Information Science. J. Phys. Chem. A 2023, 127, 10357-10359.

    205. Alexandrova, A. N.; Biteen, J. S.; Coriani, S.; Geiger, F. M.; Gewirth, A. A.; Goward, G. R.; Guo, H.; Huang, L.; Li, J.-F.; Liedl, T.; Link, S.; Liu, Z.-P.; Maiti, S.; Orr-Ewing, S. J.; Osborn, D. L.; Pfaendtner, J.; Roux, B.; Schmid, F.; Schmidt, J. R.; Schneider, W. L.; Slipchenko, L. V.; Solomon, G. C.; van Bokhoven, J. A.; Van Speybroeck, V.; Ye, S.; Crawford, T. D.; Zanni, M. T.; Hartland, G. V.; Shea, J. E. Early-Career and sResearchers in Physical Chemistry Volume 2. J. Phys. Chem. B 2023, 127, 9211-9214.

    204. Morgan, H. W. T.; Laderer, W.; Alexandrova, A. N. δ-bonding and spin-orbit coupling make SrAg4Sb2 a topological insulator. 2023, Chem. Eur. J., DOI: 10.1002/chem.202303679.

    203. Kumari, S.; Alexandrova, A. N.; Sautet, P. Nature of Zirconia on Copper Inverse Catalyst under CO2 Hydrogenation Conditions. 2023, J. Am. Chem. Soc., 145, 26350-26362. Download.

    202. Cendejas, M. C.; Mellone, O. A. P.; Kurumbail, U.; Zhang, Z.; Jansen, J. H.; Ibrahim, F.; Dong, S.; Vinson, J.; Alexandrova, A. N.; Sokaras, D.; Bare, S. R.; Hermans, I. Tracking Active Phase Behavior on Boron Nitride during the Oxidative Dehydrogenation of Propane Using Operando X-Ray Raman Spectroscopy. 2023, J. Am. Chem. Soc., 145, 25686-25694. Download.

    201. Chaturvedi, S. S.; Bim, D.; Christov, C. Z.; Alexandrova, A. N. From Random to Rational: Improving Enzyme Design through Electric Fields, Second Coordination Sphere Interactions, and Conformational Dynamics. 2023, Chem. Sci., 14, 10997-11011. Download.



    200. Sun, Q.; Dickerson, C. E.; Dai, J.; Pope, I.; Cheng, L.; Neuhauser, D.; Alexandrova, A. N.; Mitra, D.; Zelevinsky, T. Probing the limits of optical cycling in a predissociative diatomic molecule. 2023, Phys. Rev. Res., 5, 043070. Download.

    199. Yu, Y.; Koh, H.; Zhang, Z.; Yang, Z.; Alexandrova, A. N.; Stach, E. A.; Xie, J. Kinetic Pathways of Fast Lithium Transport in Solid Electrolyte Interphases with Discrete Inorganic Components. 2023, Energy & Environ. Sci., 16, 5904-5915. Dowload.

    198. 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. 2023, J. Am. Chem. Soc., 145, 17265-17273. Download.

    197. 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. 2023, Proc. Natl. Acad. Sci., 120, e2304884120. Download.

    196. Nguen, H. M.; Morgan, H. W. T.; Chantarojsiri, T.; Kerr, T. A.; Yang, J. Y.; Alexandrova, A. N.; Leonard, N. G. Charge and Solvent Effects on the Redox Behavior of Vanadyl Salen-Crown Complexes. 2023, J. Phys. Chem. A, DOI: 10.1021/acs.jpca.3c00827. Download

    195. 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). 2023, J. Phys. Chem. C, 127, 8030-8040. Download

    194. 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. 2023, Angew. Chem. Int. Ed., 62, e2-2218210. Download, ChemRxiv

    193. 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. 2023, J. Am. Chem. Soc., 145, 5834-5845. Download, ChemRxiv

    192. 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. 2023, Chem. Sci., 14, 6679-6687. Download

    191. 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 shell tailors local chemical environment on platinum surface for alkaline hydrogen evolution reactio. 2023, Nature Mater., DOI: 10.1038/s41563-023-01584-3. Download

    190. Cheng, D.; Wei, Z.; Zhang, Z.; Broekmann, P.; Alexandrova, A. N.; Sautet, P. Restructuring and activation of Cu (111) under electrocatalytic reduction conditions. 2023, Angew. Chem. Int. Ed., 62, e202218575. Download

    189. 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. 2023, ChemCatChem, 15, e202201533. Download, ChemRxiv

    188. Poths, P.; Morgan, H. W. T.; Li, G.; Fuchs, A.; Anderson, S. L.; Alexandrova, A. N. Promoter-Poison Partnership Protects Platinum Performance in Coked Cluster Catalysts. 2023, J. Phys. Chem. C, 127, 5376-5384. Download, ChemRxiv

    187. Halder, A.; Warburton, R. E.; Sun, G.; Cheng, L.; Assary, R. S.; Seifert, S.; Homer, M.; Greeley, J.; Alexandrova, A. N.; Sautet, P.; Curtiss, L. A.; Vajda, S. Direct conversion of propane to propylene oxide using supported subnanometer Cu clusters. 2025, ACS Catal, accepted.

    186. 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. 2023, Chem. Rev., DOI: 10.1021/acs.chemrev.2c00681. Download

    185. 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. 2023, J. Chem. Theor. Comput., 19, 694-704. Download, Front cover article.

    184. 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. Download, ChemRxiv

    183. 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. Download, ArXiv

    182. 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. Download, Special Issue - Physical Chemistry of Quantum Information Science. ArXiv

    181. Morgan, H. W. T.; Alexandrova, A. N. Electron Counting and High-Pressure Phase Transformations in Metal Hexaborides. 2022, Inorg. Chem., 61, 18701-18709. Download. ArXiv

    180. 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. ArXiv

    179. Zito, A. M.; Bím, D.; Vargas, S.; Alexandrova, A. N.;Yang, J. Y. Computational and Experimental Design of Quinones for Electrochemical CO2 Capture and Concentration. 2022, ACS Sus. Chem. Eng., 10, 11387-11395. Download

    178. Zhang, Z.; Wei, Z.; Sautet, P.; Alexandrova, A. N. Hydrogen-Induced Restructuring of a Cu(100) Electrode in Electroreduction Conditions. 2022, J. Am. Chem. Soc., 144, 19284-19293. Download. ChemRxiv

    177. 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. Chemrxiv

    176. Ramey, G.; Vargas, S.; De Alwis, D.; Alexandrova, A. N.; Distefano III, J.; Bloomingdale, P. An Artificial Intelligence Framework for Optimal Drug Design. 2022, bioRxiv.

    175. 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, ChemRxiv

    174. 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. 2022, Chem. Sci., DOI: 10.1039/D2SC01367C. Download, ChemRxiv

    173. 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. 2022, Nature Catal., 5, 923-933. Download



    172. 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

    171. Zhu, G.-Z.; Augenbraun, B. L.; Dickerson, C. E.; Frim, M.; Lao, G.; Lasner, Z.; Mitra, D.; Alexandrova, A. N.; Campbell, W. C.; Caram, J. R.; Doyle, J. M.; Hudson, E. R. Functionalizing Aromatic Compounds with Optical Cycling Centers. 2022, Nature Chem., 14, 995-999. Download, ArXiv

    170. Poths, P.; Alexandrova, A. N. Theoretical perspective on operando spectroscopy of fluxional nano-catalysts. 2022, J. Phys. Chem. Lett., 13, 4321-4334. Download

    169. 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. 2022, Proc. Natl. Acad. Sci., 119, e2123496119. Download, Chemrxiv

    168. Zhang, Z.; Zandkarimi, B.; Munarriz, J.; Dickerson, C. E.; Alexandrova, A. N. Fluxionality of Subnano Clusters Reshapes the Activity Volcano of Electrocatalysis. 2022, ChemCatChem, special issue Catalysts and Reactors under Dynamic Conditions for Energy Storage and Conversion, DOI: 10.1002/cctc.202200345 Download, Chemrxiv

    167. Singh, S.; Romero, A. H.; Mella, J. D.; Eremeev, V. Munoz, E.; Alexandrova, A. N.; Rabe, K. M.; Vanderbilt, D; Munoz, F. High-temperature phonon-mediated superconductivity in monolayer Mg2B4C2. 2022, npj Quantum Materials, 37. Download arXiv

    166. 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. 2022, Chem. Sci., 13, 9220-9224. Download

    165. 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. 2022, Angew. Chem. Int. Ed., DOI: 10.1002/anie.202108501. Download



    164. 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. 2022, ACS Catalysis, 13, 1533-1544. Download

    163. Guo, H.; Poths, P.; Sautet, P.; Alexandrova, A. N. Oxidation Dynamics of Supported Catalytic Cu Clusters: Coupling to Fluxionality. 2022, ACS Catalysis, 12, 818-827. Download

    162. 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. 2022, J. Phys. Chem. C, 126, 1972–1981. Download

    161. Bím, D.; Navráti, M.; Gutten, O.; Konvalinka, J.; Kutil, Z.; Navráti, V.; Alexandrova A. N.; Barinka, C.; Rulisek, L. Predictii ng Effects of Site-Directed Mutagenesis on Enzyme Kinetics by QM/MM and QM Calculations: A Case of Glutamate Carboxypeptidase II. 2022, J. Phys. Chem. B, 126, 132-143. Download

    160. Hennefarth, M. R.; Alexandrova, A. N. Advances in Optimizing Enzyme Electrostatic Preorganization. 2022, Curr. Opin. Struct. Biol., 72, 1-8. Download

    159. Ortiz, J. V.; Alexandrova, A. N.; Simons, J. Tribute to Alexander I. Boldyrev. 2021 J. Phys. Chem. A, 125, 9261-9263. View Alexander I. Boldyrev Festschrift

    158. Wilson, T. R.; Alexandrova, A. N.; Eberhart, M. E. Electron Density Geometry and the Quantum Theory of Atoms in Molecules. 2021, J. Phys. Chem. A, 125, 10622-10631. Download

    157. 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. 2021 J. Phys. Chem. Lett. 12, 10742-10745 (printed also in JPC A/B/C), Introduction to ACS Virtual Issue. Download.

    156. Alexandrova, A. N.; Hartland, G. V. Revising Manuscripts: Trying to Make Everyone Happy. 2021, J. Phys. Chem. A/B/C, DOI: 10.1021/acs.jpca.1c07066, 10.1021/acs.jpcb.1c07067, 10.1021/acs.jpcc.1c07068.

    155. Alexandrova, A. N.; Hartland, G. V. The Art of Reviewing Manuscripts. Viewpoint. 2021, J. Phys. Chem. A/B/C, DOI: 10.1021/acs.jpca.1c06146, 10.1021/acs.jpcb.1c06147, 10.1021/acs.jpcc.1c06148.

    154. Alexandrova, A. N.; Hartland, G. V. Suggesting Reviewers to Improve Your Manuscript. Viewpoint. 2021, J. Phys. Chem. A/B/C, DOI: 10.1021/acs.jpca.1c05521, 10.1021/acs.jpcb.1c05522, 10.1021/acs.jpcc.1c05523.

    153. Reilley, D. J.; Arraf, Z.; Alexandrova, A. N. Contrasting Effects of Inhibitors Li+ and Be2+ on Catalytic Cycle of Glycogen Synthase Kinase-3β. 2021 J. Phys. Chem. B.,125, 9480-9489. Download


    152. Bím, D.; Alexandrova, A. N. Electrostatic Regulation of Blue Copper Sites. 2021, Chem. Sci.,12, 11406-11413. Download

    151. 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, Angew. Chem. Int. Ed., https://doi.org/10.1002/anie.202107720, Very Important Paper. Download

    150. Vargas, S.; Hennefarth, M. R.; Liu, Z.; Alexandrova, A. N. Machine Learning to Predict Reaction Barriers from the Reactant State Electron Density. 2021, J. Chem. Theor. Comput., 17, 6203-6213. Download

    149. 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

    148. 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

    147. 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

    146. 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., 17, 4538-4549. Download

    145. 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., 143, 8314-8323. Download

    144. 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

    143. 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. Dowload, ChemRxiv

    142. 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

    141. 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

    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., 10, 14722-14731. Download

    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. One of the most cited papers in JACS in 2020-2021. 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, Nature Comm., 11, 3686. Download

    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



    Yale:
    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


    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., 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