Publications

Yang, Z.; Alexandrova, A. N.; Sautet, P. Modeling CO₂ Hydrogenation to Methanol on an Ensemble of Inverse ZrO₂ on Cu Catalytic Sites: Mechanism, Reactivity and Deactivation. 2026, submitted.

Ihiri, F.; Garcia-Garibay, M. A.; Alexandrova, A. N. Quantum-Chemically Informed Representation Learning for Molecular Crystals Property Prediction via Multimodal Graph Neural Networks. 2026, submitted.

Laderer, W. T.; Alexandrova, A. N. Prospect to Boost Catalytic Activity of Precious Metals by Adsorption Atop Topological Insulators. 2026, submitted.

Gericke, A.; Erbez, J.; Chen, X.; Khan, A.; Chen, Z.; Lee, Y.; Hong, S. ; Heinlein, J.; Schroeder, E.; Bac, S.; Novak, J.; Blum, M.; Nemsak, S.; Christopher, P.; Cargnello, M.; Hoffman, A.; Bare, S.; Tenney, S.; Yang, J. C.; Alexandrova, A. N.; Head, A. Tracking of Rhodium Particle Size and Oxidation State Dynamics on Rutile TiO₂ by Ambient-Pressure XPS. 2026, submitted.

Ihiri, F.; Balan, H.; Sureshan, K.; Alexandrova, A.; García-Garibay, M. A. Machine Learning Prediction of Topochemical Azide-Alkyne Cycloaddition in Molecular Crystals. 2026, submitted.

Wan, C.; Zhang, Z.; Weng, Zheng; Sun, S.; Huang, W.-H.; Liu, E.; Chen, Z.; Wang, Y.; Zhang, A.; Lin, Y.; Yeh, M.-H.; Alexandrova, A. N.; Jia, Q.; Huang, Y.; Duan, X. Cation-Limited Hydroxide Anion Diffusion Drives Asymmetric Hydrogen Kinetics on Transition-Metal Decorated Platinum Surface. 2026, submitted.

Sun, S.; Hao, Y.; Huang, C.-J.; Chen, C. A.; Green, J.; Roshandel, H.; He, J.; Laderer, W.; Tran, M.; Diaconescu, P. L.; Alexandrova, A. N.; Batista, C. D.; Cao, H.; Ni, N. Bimeron crystal with a giant symmetry-governed in-plane topological Hall effect. 2026, submitted.

Ajmera, P.; Guion, D.; Barnes, S.; Sadun, A. A.; Alexandrova, A. N. Molecular Mechanism of Mitochondrial Complex I Disruption by m.14484T>C Underlying Leber Hereditary Optic Neuropathy. 2026, submitted.

Biswas, S.; Isakov, A.; Dias, N.; Finn, M.; Cokas, J.; Epshteyn, A.; Alexandrova, A. N.; Ahmed, M.; Kaiser, R. Low Temperature Non-Oxidative Coupling of Methane on Atomically Dispersed Titanium-Aluminum-Boron Nanopowder. 2026, J. Am. Chem. Soc., accepted.

Marino, S.; Han, Y.; Samira, S.; Berry, R.; Gordon, M.; Alexandrova, A. N.; Christopher, P. Turnovers drive supported metal nanoparticle catalyst surface reconstruction to kinetically trapped metastable structures. 2026, submitted.

Cabezas-Escares, J.; Echeverri, A.; Muñoz, F.; Alexandrova, A. N. Phonon-induced electronic degeneracy breaking: a SSAdNDP interpretation. 2026, submitted.

Lewis, L.; Badve, P.; Vaca, I.; Ajmera, P.; Lee, Y.; Alexandrova, A. N.; Meier, K.; Shafaat, H.A protein-based model of carbon monoxide dehydrogenase exhibits tunable covalency across cluster oxidation and ligand-bound states. 2026, Chem. Sci., accepted.

Sola, M.; Ottosson, H.; Radenkovic, S.; Alexandrova, A. N. Conceptual inflation in (anti)aromaticity: The need for a unified taxonomy. 2025, submitted.

Ajmera, P.; Farley, L.; Minnetian, N.; King, R. P.; Jayasekara, H.; Chaturvedi, S. S.; Yang, J.; Alexandrova, A. N.; Rovis, T. Designing an Artificial Metalloenzyme for Re-based CO₂ Photoreduction. 2025, submitted.

Ghoshal, S.; Ezeakunne, C.; Lee, Y.; Alexandrova, A. N.; Kattel, S. The Crucial Role of Hydrogen Ligation on the Stability of Single-Atoms on Rutile TiO₂: A First-Principles Study. 2026, ACS Apple. Mater. Interf., accepted.

Zhou, H.; Wojcik, P.; Zhu, G.-Z.; Lao, G.; Khvorost, T.; Caram, J. R.; Campbell, W. C.; Alexandrova, A. N.; Krylov, A. I.; Hudson, E. R. Vibronic coupling limits the use of high-lying electronic states in complex molecules for laser cooling. 2025, Phys. Rev. Res. 7, 043180. Download

Wei, Y.; Alexandrova, A. N. What can Raman spectroscopy really say about the adsorbed CO on roughened Cu electrodes in CO₂ electroreduction conditions? 2025, Faraday Discuss., accepted.

Weng, G.; Alexandrova, A. N. Bulk-Boundary Correspondence of Semimetal Ru₃Sn₇ and Topological Surface States on Chemically Realistic Terminations. Adv. Mater. Interf. 2025, 60, 11973-11982 Download.

Chaturvedi, S. S.; Goswami, A.; Qian, 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

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, J. Chem. Phys., accepted.

Wei, Y.; Sautet, P.; Alexandrova, A. N. Temperature-Dependent Adsorbate-Induced Surface Roughening Onset in Electrochemical CO₂ Reduction on Copper. 2025, J. Phys. Chem. Lett., accepted.

Isenberg, N.; Lee, Y.; Colombo Tedesco, C.; Chen, Z.; Alexandrova, A. N.; 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.

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

Choi J.; Banerjee, A.; Ross, R. D.; Chiu, S.; Zhang, Z.; Sacci, R.; Veith, G.; Hahn, C.; Alexandrova, A. N.; Morales-Guio, C. Amine Structure Governs Corrosion Rates of Copper Catalysts in Electrochemical Reactive Capture of CO₂. 2025, J. Phys. Chem. C, 129, 16009–16019. Download

Isakov, A.; Poths, P.; Cummings, E.; Alexandrova, A. N. Role of Sn content in the activity and selectivity of PtS_n/SiO₂ clusters for ethane dehydrogenation. 2025, J. Phys. Chem. C, 129, 16020–16026. Download

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. Download

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., 147, 38636–38646. Download

 Lu, J.; Sawaya, M. R.; Chaturvedi, S. S.; Guion, D.; Lutter, L.; Ge, P.; Hou, 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.

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, J. Am. Chem. Soc., accepted.

Vargas, S.; Gee, W.; Doyle, A.; Alexandrova, A. N. Multi-level QTAIM-Enriched Graph Neural Networks for Resolving Properties of Transition Metal Complexes. 2025, Digital Discovery, 4, 3378-3388. Download

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., 147, 39123–39133. Download

Wei, J.; Zhang, Z.; Wei, Y.; 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, J. Am. Chem. Soc., accepted, DOI: 10.1021/jacs.5c14516.

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

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., 16, 7732–7737. Download

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., 16, 6793. Download

Kareem, H.; Lee, Y.; Saqib, M.; Tran, D.; Alexandrova, A. N.; Wachsman, E.; Baker, D. Bimetallic-GDC Nanowire Catalyst as a Cathode Surface Modifier for Enhancing the Oxygen Reduction Reaction and Suppressing Cation Segregation in Low-Temperature Solid Oxide Fuel Cells. 2025, ACS Catal., 15, 12576–12589. Download.

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, Download.

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.

Kogan, S.; Alexandrova, A. N.; Morgan, H. W. T. 5d orbital covalency controls the high-pressure polymorphism of BaO. 2025, Chem. Eur. J., 31, e202501536. Download

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.

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.

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.

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

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.

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.

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

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.

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.

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 Pt_nGe_x/alumina (n=4,7,11) model catalysts. 2025, J. Catal., 448, 116196 Download.

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.

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.

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.

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.

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

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

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

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.

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. Download

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

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

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

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

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

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

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.

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

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

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

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

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

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

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

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.

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.

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 ²F_7/2 to ²F_5/2 Absorption in Ytterbium(III) Complexes. 2024, Chem. Sci., 15, 12451-12458. Download.

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

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

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

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

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

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

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

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

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

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

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

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

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.

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

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

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

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.

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

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.

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.

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.

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.

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.

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

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

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.

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.

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

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

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

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.

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

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

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

Zhang, Z.; Masubuchi, T.; Sautet, P.; Anderson, S. L.; Alexandrova, A. N. Hydrogen Evolution on FTO-Supported Pt_n Clusters: Ensemble of Hydride States Governs the Size Dependent Reactivity. 2023, Angew. Chem. Int. Ed., 62, e2-2218210. Download, ChemRxiv

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

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 Pt_n clusters: High, size-dependent activity controlled by fluxional Pt hydride species. 2023, J. Am. Chem. Soc., 145, 5834-5845. Download, ChemRxiv

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

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

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.

Poths, P.; Hong, Z.; Li, G.; Anderson, S. L.; Alexandrova, A. N. “Magic” sinter-resistant cluster sizes of Pt_n Supported on Alumina. 2022, J. Phys. Chem. Lett. 13, 11044-11050. Download, ChemRxiv

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

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

Munarriz, J.; Zhang, Z.; Sautet, P.; Alexandrova, A. N. Graphite-supported Pt_n Cluster Electrocatalysts: Major Change of Active Sites as a Function of the Applied Potential. 2022, ACS Catal., 12, 14517-14526. Download. ArXiv

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

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.

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

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

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

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

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

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

Mitra, D.; Lasner, Z.; Zhu, G.-Z.; Dickerson, C. E.; Augenbraun, B. L.; Alexandrova, A. N.; Campbell, W. C.; Caram, J. R.; Hudson, E. R.; Doyle, J. M. Pathway Towards Optical Cycling and Laser Cooling of Functionalized Arenes. 2022, J. Phys. Chem. Lett., 13, 7029-7035. Download, ArXiv

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

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

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

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

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

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

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

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

Bím, D.; Navráti, M.; Gutten, O.; Konvalinka, J.; Kutil, Z.; Navráti, V.; Alexandrova A. N.; Barinka, C.; Rulisek, L. Predicting 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

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

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

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.

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

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

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

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

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.

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.

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

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

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.

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

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

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

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

Shumilov, K. D.; Mehmedovic, Z.; Yin, H.; Poths, P.; Nuryyeva, S.; Liepuoniute, I.; Jang, C.; Alexandrova, A. N. Understanding hardness of doped WB_4.2. 2021, J. Phys. Chem. C, 125, 9486-9496. Download

Dickerson, C. E.; Guo, H.; Zhu, G.; Hudson, E. R.; Caram, J. R.; Campbell, W. C.; Alexandrova, A. N. Optical Cycling Functionalization of Arenes, 2021, J. Phys. Chem. Lett., 12, 3989-3995. Download

Dickerson, C. E.; Guo, H.; Shin, A. J.; Augenbraun, B. L.; Caram, J. R.; Campbell, W. C.; Alexandrova, A. N. Franck-Condon tuning of optical cycling centers by organic functionalization. 2021, Phys. Rev. Lett., 126, 123002. Download, arXiv:2010.04207

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

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. Download, ChemRxiv

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

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

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

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

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.

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.

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.

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.

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.

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

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.

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

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

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

Fuhr, A.; Alexandrova, A. N.; Sautet, P. Stoichiometry-Controllable Optical Defects in Cu_xIn_2-xS_y Quantum Dots for Energy Harvesting. 2020, J. Mater. Chem. A., 8, 12556-12565. Download

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

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

Liu, G.; Poths, P.; Zhang, X.; Zu, Z.; Marshall, M.; Alexandrova, A. N.; Bowen, K. H. CO₂ Hydrogenation to Formate and Formic Acid by Bimetallic Palladium-Copper Hydride Clusters. 2020, J. Am. Chem. Soc., 142, 7930-7936. One of the most cited papers in JACS in 2020-2021. Download

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

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.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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.

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

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

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

Morgenstern, A.; Jaszai, M.; Eberhart, 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

Baxter, E. T.; Ha, M.-A.; Cass, A. C.; Alexandrova, A. N.; Anderson, S. L. Ethylene Dehydrogenation on Pt_4,7,8 clusters on Al₂O₃: Strong Cluster-Size Dependence Linked to Preferred Catalyst Morphologies. 2017, ACS Catal., 7, 3322-3335. Download

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

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

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

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

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

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

Zhang, X.; Ganrefoer, G.; Alexandrova, A. N.; Bowen, K. Photoelectron Spectroscopic and Computational Study of the PtMgH_3,5^– Cluster Anions. 2016, Phys. Chem. Chem. Phys., 18, 19345-19349. Download

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

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

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

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

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.

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

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

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.

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.

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.

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.

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

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

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.

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

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.

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

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

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

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

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.

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

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

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

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

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

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

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

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

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

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

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

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.

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

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

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

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

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

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

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 AB₄^2-/- (A = C, Si, Ge; B = Al, Ga, In) Ions: A Battle between Covalency and Aromaticity, and Prediction of Square Planar Si in S iIn₄^2-/-. 2012 Phys. Chem. Chem. Phys. 14, 14815-14821. Invited article. Featured on Journal Cover. Highlighted in UCLA Newsroom. Download

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

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

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.

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.

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

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.

Huynh, M.; Alexandrova, A. N.* Persistent Covalency and Planarity in the B_nAl_6-n^2- and LiB_nAl_6-n^– (n=1-6) Cluster Ions. 2011, J. Phys. Chem. Lett., 2, 2046-2051. Download

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

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

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

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

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

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

Bopp, J. C.; Alexandrova, A. N.; Elliott, B. M. Herden, T.; Johnson, M. A. Infrared vibrational spectra of O_n^– 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

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

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

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

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

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

Zubarev, D. Yu.; Alexandrova, A. N.; Boldyrev, A. I.; Cui, L.-F.; Li, X.; Wang, L.-S. Alteration of Si₆^2- Structure upon Na⁺ Coordination in NaSi₆^–. J. Chem. Phys., 124, 124305, 2006. Download

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

Alexandrova, A. N.; Boldyrev, A. I. Search for the Li_x^0/+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

Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H.-J.; Wang, L.-S. Doubly-Antiaromatic All-Boron Ligand B₆^2- in the LiB₆^– molecule. Ab Initio and Photoelectron Spectroscopic Study. J. Chem. Phys., 122, 054313, 2005. Download

Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H.-J.; Wang, L.-S. Cu₃C₄^– – a New Sandwich Molecule with Two Revolving C₂^2--Units. J. Phys. Chem. A, 109, 562, 2005 (Featured on the Cover). Download

Alexandrova, A. N.; Boldyrev, A. I.; Fu, Y.-J.; Yang, X.; Wang, X.-B.; Wang, L.S. Structure of the Na_xCl_x+1^– (x=1-4) Clusters via Ab Initio Genetic Algorithm and Photoelectron Spectroscopy. J. Chem. Phys., 121, 5709, 2004. Download

Alexandrova, A. N.; Zhai, H.-J.; Wang, L.-S.; Boldyrev, A. I. Molecular Wheel B₈^2- as a New Inorganic Ligand: Photoelectron Spectroscopy and Ab Initio Characterization of the LiB₈^– Anion. Inorg. Chem., 43, 3552, 2004. Download

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

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

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

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

Alexandrova, A. N.; Birch, K. A.; Boldyrev, A. I. Flattening the B₆H₆^2- Octahedron. Ab Initio Prediction of the New Family of Planar All-Boron Aromatic Molecules. J. Am. Chem. Soc. Communications, 125, 10786, 2003. Download

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

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

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

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