Publications

Jiang, X.; Weng, G.; Zhang, P.; William T. Laderer,W. T.; Alexandrova, A. N.; Vojtech Vlcek, V. Role of Bismuth Topological and Trivial Surface States in Molecular Adsorption. 2026, submitted.

Khunaizi, H. A.; Raviprolu, V. T.; Au, S.; Liu, L.; Cook, E.; Wright, A.; Nelson, Y. A.; Rublev, P.; Wei, Y.; Wang, X.; Kirlikovali, K. O.; Farha, O. K.; Caram, J. R.; Alexandrova, A. N.; Golovin, K.; Spokoyny, A. M. Boron Cluster Oriented Superhydrophobic Surfaces. 2026, submitted.

van der Merwe, M.; Lee, Y.; Lahn, L.; Steigert, A.; Wibowo, E.P.; Hsieh, T.-E.; Frisch, J.; Gorgoi, M.; Efimenko, A.; Henschel, T.; Wilks, R. G.; Alexandrova, A. N.; Kasian, O.; Bär, M. Garcia-Diez, R. Activity-enhancement of TiO₂-supported Ir-based OER electrocatalysts by controlled design of the Ir|Ti interface. 2026, submitted.

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

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. Angew. Chem. Int. Ed. 2026, accepted.

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.

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.

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.

Ajmera, P.; Guion, D.; Barnes, S.; Sadun, A. A.; Alexandrova, A. N. Molecular Basis of Mitochondrial Complex I Disruption by m.14484T>C-Induced Leber Hereditary Optic Neuropathy. bioRxiv 2026. Download

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.

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

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.

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. ChemRxiv 2026. Download

Wei, Y.; Alexandrova, A. N. What Can Raman Spectroscopy Really Say about the Adsorbed CO on Roughened Cu Electrodes in CO₂ Electroreduction Conditions? Faraday Discuss. 2026. Download

Lewis, L. C.; Badve, P.; Vaca, I. P.; Ajmera, P.; Lee, Y.; Alexandrova, A. N.; Meier, K. K.; Shafaat, H. S. A Protein-Based Model of Carbon Monoxide Dehydrogenase Exhibits Tunable Covalency across Cluster Oxidation and Ligand-Bound States. Chem. Sci. 2026. Download

Biswas, S.; Isakov, A.; Dias, N.; Finn, M. T.; Cokas, J.; Epshteyn, A.; Alexandrova, A. N.; Ahmed, M.; Kaiser, R. I. Low-Temperature Non-Oxidative Coupling of Methane on Atomically Dispersed Titanium–Aluminum–Boron Nanopowder. J. Am. Chem. Soc. 2026, 148 (9), 10205–10215. Download

Ross, R. D.; Han, Y.; Jeong, H.-Y.; Ynzunza, J. M.; Lavroff, R. H.; Banerjee, A.; Prajapati, A.; Morales-Guio, C. G.; Velázquez, J. M.; Alexandrova, A. N.; Hahn, C. Solution and Active Site Speciation Drive Selectivity for Electrocatalytic Reactive Carbon Capture in Diethanolamine over Ni–N–C Catalysts. J. Am. Chem. Soc. 2026, 148 (4), 3962–3975. Download

Wójcik, 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. J. Chem. Phys. 2026, 164 (1), 014306. Download

Ghoshal, S.; Ezeakunne, C.; Lee, Y.; Alexandrova, A. N.; Kattel, S. The Crucial Role of Hydrogen Ligation in the Stability of Single Atoms on Rutile TiO₂: A First-Principles Study. ACS Appl. Mater. Interfaces 2026, 18 (7), 12156. Download

Wei, J.; Zhang, Z.; Gee, W.; Wei, Y.; Zhou, Y.-W.; Herran, M.; Sautet, P.; Alexandrova, A. N.; Roldan Cuenya, B.; Kley, C. S. Role of Surface Hydroxyls in Atomic-Scale Copper Restructuring during CO Electroreduction. J. Am. Chem. Soc. 2025, 147 (49), 45178–45188. Download

Zhou, H.; Wójcik, 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. Phys. Rev. Res. 2025, 7 (4), 043180. Download

Wei, Y.; Sautet, P.; Alexandrova, A. N. Temperature-Dependent Adsorbate-Induced Surface Roughening Onset in Electrochemical CO₂ Reduction on Copper. J. Phys. Chem. Lett. 2025, 16 (47), 12193–12201. Download

Masubuchi, T.; Rublev, P.; Han, Y.; Perez, J. P. L.; 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. J. Am. Chem. Soc. 2025, 147 (52), 48192–48208. Download

Weng, G.; Alexandrova, A. N. Bulk-Boundary Correspondence of Semimetal Ru₃Sn₇ and Topological Surface States on Chemically Realistic Terminations. Adv. Mater. Interfaces 2025, 12 (23), 2500711. 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. J. Am. Chem. Soc. 2025, 147 (35), 32225–32237. Download

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. ACS Catal., 2026, accepted

Lao, G.; Khvorost, T.; Macias, A., Jr.; Morgan, H. W. T.; Lavroff, R. H.; Choi, R.; Zhou, H.; Usvyat, D.; Zhu, G.-Z.; García-Garibay, M. A.; Alexandrova, A. N.; Hudson, E. R.; Campbell, W. C. Bottom-Up Approach to Making Larger Hydrocarbon Molecules Capable of Optical Cycling. Nat. Chem. 2026, 18, 84–91. Download.

Choi, J.; Banerjee, A.; Ross, R. D.; Zhang, Z.; Chiu, S.; Sacci, R. L.; Veith, G. M.; Hahn, C.; Alexandrova, A. N.; Morales-Guio, C. G. Amine Structure Governs Corrosion Rates of Copper Catalysts in Electrochemical Reactive Capture of CO₂. J. Phys. Chem. C 2025, 129 (36), 16009–16020. Download

Isakov, A.; Poths, P.; Cummings, E.; Zandkarimi, B.; Alexandrova, A. N. Role of Sn Content in the Activity and Selectivity of PtSn/SiO₂ Clusters for Ethane Dehydrogenation. J. Phys. Chem. C 2025, 129 (36), 16020–16026. Download

Lavroff, R. H.; Kats, D.; Maschio, L.; Bogdanov, N. A.; Alavi, A.; Alexandrova, A. N.; Usvyat, D. Aperiodic Defects in Periodic Solids. J. Chem. Phys. 2025, 163 (8), 084105. Download

Chen, X.; Lee, Y.; Hong, S.; Schroeder, E. K.; Gericke, S. M.; Barber, G. D.; Chen, Z.; Hesse, S. A.; Tassone, C. J.; Rioux, R. M.; Christopher, P.; Bare, S. R.; Li, M.; Zakharov, D. N.; Alexandrova, A. N.; Head, A. R.; Zhou, G.; Yang, J. C. Defect-Driven Redox Interplay on Anatase TiO₂: Surface-Structure Dependent Activation for CO₂ Hydrogenation Catalysis. J. Am. Chem. Soc. 2025, 147 (47), 43273–43285. Download

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

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

Mir, A. Q.; Banerjee, A.; Ihiri, F.; Chiu, S.; Alexandrova, A. N.; Morales-Guio, C.; Yang, J. Y. Optimizing CO₂-Loaded Aqueous Amine Solutions for Higher Electrocatalytic CO₂ Reduction Activity. J. Am. Chem. Soc. 2025, 147 (43), 39123–39133. Download

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

Baidun, M. S.; Kolganov, A. A.; Alexandrova, A. N.; Pidko, E. A. Hydride Accessibility and Reactivity in the Configurational and Stoichiometric Space of β-Ga₂O₃ for CO₂ Hydrogenation. J. Phys. Chem. Lett. 2025, 16 (30), 7732–7737. Download

Biswas, S.; Cokas, J.; Gee, W.; Paul, D.; Dias, N.; Morgan, H. W. T.; Finn, M. T.; Hudak, B. M.; Godbold, P. M.; Klug, C. A.; 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. Nat. Commun. 2025, 16, 6793. Download

Kareem, H.; Lee, Y.; Saqib, M.; Tran, D. T.; Alexandrova, A. N.; Wachsman, E. D.; Chu, D.; Baker, D. R. 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. ACS Catal. 2025, 15 (15), 12576–12589. 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. Chem. Eur. J. 2025, 31 (50), 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. arXiv 2025, arXiv:2503.11374. Download

Laderer, W. T.; Jiang, X.; Vlcek, V.; Morgan, H. W. T.; Alexandrova, A. N. Topological Perturbation to a Standard Dehydrogenation Catalyst, Pt₃Sn. Chem. Sci. 2025, 16, 13704–13714. Download

Morgan, H. W. T.; Tran Tan, H. B.; Elwell, R.; Alexandrova, A. N.; Hudson, E. R.; Derevianko, A. Theory of Internal Conversion of the ²²⁹Th Nuclear Isomer in Solid-State Hosts. Phys. Rev. Lett. 2025, 134 (25), 253801. Download

Alexandrova, A. N.; Christopher, P. Heterogeneous Catalysis: Optimal Performance at a Phase Boundary? Matter 2025, 8 (10), 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. Dalton Trans. 2025, 54 (27), 10574–10580. Download.

Terhune, J. E. S.; Elwell, R.; Tan, H. B. T.; Pineda, S. V.; Bilous, P. V.; Seiferle, B.; Habs, D.; Peik, E.; Tkalya, E. V.; Thirolf, P. G.; Beeks, K.; Alexandrova, A. N.; Hudson, E. R. Photoinduced Quenching of the ²²⁹Th Isomer in a Solid-State Host. Phys. Rev. Res. 2025, 7 (2), L022062. Download

Chiu, S.; Alexandrova, A. N. Cation Effects on CO₂ Delivery to Cu Electrode in Reactive Capture of CO₂. J. Phys. Chem. Lett. 2025, 16 (24), 6032–6039. Download

Weng, G.; Alexandrova, A. N. Unraveling the Surface Termination and Evolution of Surface States for Electrocatalyst PtSn₄ in Alkaline HER. ACS Catal. 2025, 15 (12), 10448–10458. Download

Brower, R. S.; Wuille Bille, B.; Chiu, S.; Perryman, J. T.; Yao, L.; Agboola, F. O.; Nagasaka, C. A.; Xie, Y.; Gomez-Caballero, R.; Kumari, A.; Neumann, E. K.; Alexandrova, A. N.; McCrory, C. C. L.; Velázquez, J. M. Selective Electrochemical Reduction of CO₂ to Metal Oxalates in Nonaqueous Solutions Using Trace Metal Pb on Carbon Supports Enhanced by a Tailored Microenvironment. Adv. Energy Mater. 2025, 15 (28), 2501286. 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 PtₙGeₘ/Alumina (n = 4,7,11) Model Catalysts. J. Catal. 2025, 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 Electroreduction on Copper. Nat. Commun. 2025, 16, 4064. Download

Yang, Z.; Kumari, S.; Alexandrova, A. N.; Sautet, P. Catalytic Activity of an Ensemble of Sites for CO₂ Hydrogenation to Methanol on a ZrO₂-on-Cu Inverse Catalyst. J. Am. Chem. Soc. 2025, 147 (18), 15294–15306. Download

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

Ajmera, P.; Vargas, S.; Chaturvedi, S. S.; Hennefarth, M.; Alexandrova, A. N. PyCPET—Computing Heterogeneous 3D Protein Electric Fields and Their Dynamics. J. Chem. Theory Comput. 2025, 21 (8), 4299–4308. Download

Zhou, H.; Khvorost, T.; Alexandrova, A. N.; Caram, J. R. Vibronic Engineering for Quantum Functional Groups. Acc. Chem. Res. 2025, 58 (8), 1181–1191. Download

Prajapati, A.; Hahn, C.; Weidinger, I. M.; 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 Electrocatalytic Systems. Nat. Commun. 2025, 16, 2593. Download

Wan, C.; Zhang, Z.; Wang, S.; Sun, Q.; Liu, E.; Pu, H.; Zhang, A.; Chen, Z.; Shah, A. H.; Fu, X.; Alexandrova, A. N.; Jia, Q.; Huang, Y.; Duan, X. Reorganizing the Pt Surface Water Structure for Highly Efficient Alkaline Hydrogen Oxidation Reaction. J. Am. Chem. Soc. 2025, 147 (14), 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. Low-Temperature Direct Oxidation of Propane to Propylene Oxide Using Supported Subnanometer Cu Clusters. ACS Catal. 2025, 15 (7), 5760–5769. Download

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. Proposal and Theoretical Investigation of ²²⁹Th-Doped Nonlinear Optical Crystals for Compact Solid-State Clocks. Appl. Phys. Lett. 2025, 126 (11), 111101. Download

Eberhart, M. E.; Alexandrova, A. N.; Ajmera, P.; Bím, D.; Chaturvedi, S.; Vargas, S.; Wilson, T. R. Methods for Theoretical Treatment of Local Fields in Proteins and Enzymes. Chem. Rev. 2025, 125 (7), 3772–3813. Download

Green, J.; Morgan, H. W. T.; Mandigo-Stoba, M.; Laderer, W. T.; Wey, K.-Y.; Prado, A. G.; Jozwiak, C.; Bostwick, A.; Rotenberg, E.; Gutiérrez, C.; Alexandrova, A. N.; Ni, N. Mapping the Three-Dimensional Fermiology of the Triangular Lattice Magnet. Phys. Rev. B 2025, 111 (8), 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. Phys. Rev. Res. 2025, 7 (1), 013052. Download

Wójcik, P.; Khvorost, T.; Lao, G.; Zhu, G.-Z.; Macias, A., Jr.; Caram, J. R.; Campbell, W. C.; García-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. J. Phys. Chem. A 2025, 129 (8), 1929–1940. Download

Zhang, C.; von der Wense, L.; Doyle, J. F.; Higgins, J. S.; Ooi, T.; Friebel, H. U.; Ye, J.; 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. Nature 2024, 636, 603–608. Download

Zhang, Z.; Gee, W.; Lavroff, R. H.; Alexandrova, A. N. GOCIA: A Grand Canonical Global Optimizer for Clusters, Interfaces, and Adsorbates. Phys. Chem. Chem. Phys. 2025, 27 (2), 696–706. Download

Weng, G.; Alexandrova, A. N. Understanding the Finite Size and Surface Relaxation Effects on the Surface States of Bi₂Se₃ Family Topological Insulators. J. Phys. Chem. C 2024, 128 (48), 20659–20669. Download

Lavroff, R. H.; Cummings, E.; Sawant, K.; Zhang, Z.; Sautet, P.; Alexandrova, A. N. Cu-Supported ZnO under Conditions of CO₂ Reduction to Methanol: Why 0.2 ML Coverage? J. Phys. Chem. Lett. 2024, 15 (47), 11745–11752. Download

Eberhart, M. E.; Wilson, T. R.; Jones, T. E.; Alexandrova, A. N. Electric Fields Imbue Enzyme Reactivity by Aligning Active Site Fragment Orbitals. Proc. Natl. Acad. Sci. U.S.A. 2024, 121 (44), e2411976121. Download

Vargas, S.; Chaturvedi, S. S.; Alexandrova, A. N. Machine-Learning Prediction of Protein Function from the Portrait of Its Intramolecular Electric Field. J. Am. Chem. Soc. 2024, 146 (41), 28375–28383. Download

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

Shin, A. J.; Zhao, C.; Shen, Y.; Dickerson, C. E.; Li, B.; Roshandel, H.; Bím, D.; Atallah, T. L.; Oyala, P. H.; He, Y.; Alson, L. K.; Kerr, T. A.; Alexandrova, A. N.; Diaconescu, P. L.; Campbell, W. C.; Caram, J. R. Toward Liquid Cell Quantum Sensing: Ytterbium Complexes with Ultranarrow Absorption. Science 2024, 385 (6709), 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. J. Phys. Chem. Lett. 2024, 15 (31), 8007–8017. Download

Li, B. Y.; Duong, T.; Neuhauser, D.; Alexandrova, A. N.; Caram, J. R. A Simple Algorithm for Converting Random Number Generator Outputs to Universal Distributions to Aid Teaching and Research in Modern Physical Chemistry. ChemRxiv 2024. Dowload

Elwell, R.; Schneider, C.; Jeet, J.; Terhune, J. E. S.; Morgan, H. W. T.; Alexandrova, A. N.; Tran Tan, H. B.; Derevianko, A.; Hudson, E. R. Laser Excitation of the ²²⁹Th Nuclear Isomeric Transition in a Solid-State Host. Phys. Rev. Lett. 2024, 133 (1), 013201. Download 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 ²F₇/₂ to ²F₅/₂ Absorption in Ytterbium(III) Complexes. Chem. Sci. 2024, 15 (31), 12451–12458. Download.

Chaturvedi, S. S.; Vargas, S.; Ajmera, P.; Alexandrova, A. N. Directed Evolution of Protoglobin Optimizes the Enzyme Electric Field. J. Am. Chem. Soc. 2024, 146 (24), 16670–16680. Download

Zhang, Z.; Gee, W.; Sautet, P.; Alexandrova, A. N. H and CO Co-Induced Roughening of Cu Surface in CO₂ Electroreduction Conditions. J. Am. Chem. Soc. 2024, 146 (23), 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. Phys. Rev. Mater. 2024, 8 (5), 054205. PRM Editors’ Suggestion Download

Qie, B.; Wang, Z.; Jiang, J.; Zhang, Z.; Jacobse, P. H.; Lu, J.; Li, X.; Liu, F.; Alexandrova, A. N.; Louie, S. G.; Crommie, M. F.; Fischer, F. R. Synthesis and Characterization of Low-Dimensional N-Heterocyclic Carbene Lattices. Science 2024, 384 (6698), 895–901. Download

Khvorost, T.; Wójcik, P.; Chang, C.; Calvillo, M.; Dickerson, C.; Lao, G.; Hudson, E. R.; Krylov, A. I.; Alexandrova, A. N. Dual Optical Cycling Centers Mounted on an Organic Scaffold: New Insights from Quantum Chemistry Calculations and Symmetry Analysis. J. Phys. Chem. Lett. 2024, 15 (21), 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. Phys. Rev. B 2024, 109 (14), 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. Digital Discovery 2024, 3 (5), 987–998. Download

Poths, P.; Vargas, S.; Sautet, P.; Alexandrova, A. N. Thermodynamic Equilibrium versus Kinetic Trapping: Thermalization of Cluster Catalyst Ensembles Can Extend Beyond Reaction Time Scales. ACS Catal. 2024, 14 (8), 5403–5415. Download

Shah, A. H.; Zhang, Z.; Wan, C.; Wang, S.; Zhang, A.; Wang, L.; Alexandrova, A. N.; Huang, Y.; Duan, X. Platinum Surface Water Orientation Dictates Hydrogen Evolution Reaction Kinetics in Alkaline Media. J. Am. Chem. Soc. 2024, 146 (14), 9623–9630. Download

Akopov, G.; Hu, S.; Shumilov, K. D.; Hamilton, S. G.; Pangilinan, L. E.; Mehmedović, Z.; Yin, H.; Robinson, P. J.; Roh, I.; Kavner, A.; Alexandrova, A. N.; Tolbert, S. H.; Kaner, R. B. Hardening in Tungsten Tetraboride with the Addition of Carbon, Zirconium, and Silicon: Intrinsic vs Extrinsic Effects. Chem. Mater. 2024, 36 (7), 3233–3245. Download

Weng, G.; Laderer, W.; Alexandrova, A. N. Understanding the Adiabatic Evolution of Surface States in Tetradymite Topological Insulators under Electrochemical Conditions. J. Phys. Chem. Lett. 2024, 15 (10), 2529–2535. Download

Salcedo, A.; Alexandrova, A. N.; Loffreda, D.; Michel, C. The Role of Oxidizing Conditions in the Dispersion of Supported Platinum Nanoparticles on Ceria. J. Phys. Chem. C 2024, 128 (9), 3805–3814. Download

White, K. E.; Avery, E. M.; Cummings, E.; Hong, Z.; Langecker, J.; Vetushka, A.; Dušek, M.; Macháček, J.; Višňák, J.; Endres, J.; Bastl, Z.; Mete, E.; Alexandrova, A. N.; Baše, T.; Weiss, P. S. Competing Intermolecular and Molecule–Surface Interactions: Dipole–Dipole-Driven Patterns in Mixed Carborane Self-Assembled Monolayers. Chem. Mater. 2024, 36 (4), 2085–2095. Download.

Cheng, D.; Alexandrova, A. N.; Sautet, P. H-Induced Restructuring on Cu(111) Triggers CO Electroreduction in an Acidic Electrolyte. J. Phys. Chem. Lett. 2024, 15 (4), 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. Proc. Natl. Acad. Sci. U.S.A. 2024, 121 (14), 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. J. Phys. Chem. Lett. 2024, 15 (2), 590–597. Dowload

Morgan, H. W. T.; Laderer, W. T.; Alexandrova, A. N. δ-Bonding and Spin–Orbit Coupling Make SrAg₄Sb₂ a Topological Insulator. Chem. Eur. J. 2024, 30 (17), e202303679. Download

Zelevinsky, T.; Izmaylov, A. F.; Alexandrova, A. N. Physical Chemistry of Quantum Information Science. J. Phys. Chem. A 2023, 127 (49), 10357–10359. Download

Kumari, S.; Alexandrova, A. N.; Sautet, P. Nature of Zirconia on a Copper Inverse Catalyst under CO₂ Hydrogenation Conditions. J. Am. Chem. Soc. 2023, 145 (48), 26350–26362. Download

Cendejas, M. C.; Paredes Mellone, O. A.; 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. J. Am. Chem. Soc. 2023, 145 (47), 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, A. J.; Osborn, D. L.; Pfaendtner, J.; Roux, B.; Schmid, F.; Schmidt, J. R.; Schneider, W. F.; 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 Emerging Researchers in Physical Chemistry Volume 2. J. Phys. Chem. B 2023, 127 (43), 9211–9214. Download

Yu, Y.; Koh, H.; Zhang, Z.; Yang, Z.; Alexandrova, A. N.; Agarwal, M.; Stach, E. A.; Xie, J. Kinetic Pathways of Fast Lithium Transport in Solid Electrolyte Interphases with Discrete Inorganic Components. Energy Environ. Sci. 2023, 16 (12), 5904–5915. Download

Sun, Q.; Dickerson, C. E.; Dai, J.; Pope, I. M.; Cheng, L.; Neuhauser, D.; Alexandrova, A. N.; Mitra, D.; Zelevinsky, T. Probing the Limits of Optical Cycling in a Predissociative Diatomic Molecule. Phys. Rev. Res. 2023, 5 (4), 043070. Download

Dickerson, C. E.; Alexandrova, A. N.; Narang, P.; Philbin, J. P. Single molecule superradiance for optical cycling. Under revision for Phys. Rev. Lett. 2023.

Roshandel, H.; Vargas, S.; Lai, A.; Alexandrova, A. N.; Diaconescu, P. L. Prediction of Reaction Orthogonality Using Machine Learning. ChemRxiv 2023. Download

Fuller, J. T., III; Barnes, S.; Sadun, L. A.; Ajmera, P.; Alexandrova, A. N.; Sadun, A. A. Coenzyme Q10 Trapping in Mitochondrial Complex I Underlies Leber’s Hereditary Optic Neuropathy. Proc. Natl. Acad. Sci. U.S.A. 2023, 120 (39), 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. J. Am. Chem. Soc. 2023, 145 (31), 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 Reaction. Nat. Mater. 2023, 22, 1022–1029. Download

Zito, A. M.; Clarke, L. E.; Barlow, J. M.; Bím, D.; Zhang, Z.; Ripley, K. M.; Li, C. J.; Kummeth, A.; Leonard, M. E.; Alexandrova, A. N.; Brushett, F. R.; Yang, J. Y. Electrochemical Carbon Dioxide Capture and Concentration. Chem. Rev. 2023, 123 (13), 8069–8098. Download

Nguyen, 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. J. Phys. Chem. A 2023, 127 (25), 5324–5334. Download

Chaturvedi, S. S.; Bím, D.; Christov, C. Z.; Alexandrova, A. N. From Random to Rational: Improving Enzyme Design through Electric Fields, Second Coordination Sphere Interactions, and Conformational Dynamics. Chem. Sci. 2023, 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. Chem. Sci. 2023, 14 (24), 6679–6687. Download

Lavroff, R. H.; Wang, J. T. L.; White, M. G.; Sautet, P.; Alexandrova, A. N. Mechanism of Stoichiometrically Governed Titanium Oxide Brownian Tree Formation on Stepped Au(111). J. Phys. Chem. C 2023, 127 (17), 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. Angew. Chem. Int. Ed. 2023, 62 (20), e202218575. Download

Zhang, Z.; Masubuchi, T.; Sautet, P.; Anderson, S. L.; Alexandrova, A. N. Hydrogen Evolution on Electrode-Supported Ptₙ Clusters: Ensemble of Hydride States Governs the Size-Dependent Reactivity. Angew. Chem. Int. Ed. 2023, 62 (20), e202218210. Download

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. J. Phys. Chem. C 2023, 127 (11), 5376–5384. Download

Kumari, S.; Masubuchi, T.; White, H. S.; Alexandrova, A. N.; Anderson, S. L.; Sautet, P. Electrocatalytic Hydrogen Evolution at Full Atomic Utilization over ITO-Supported Sub-Nano-Ptₙ Clusters: High, Size-Dependent Activity Controlled by Fluxional Pt Hydride Species. J. Am. Chem. Soc. 2023, 145 (10), 5834–5845. Download

Poths, P.; Zandkarimi, B.; Alexandrova, A. N.; Jimenez-Izal, E. Pt:Ge Ratio as a Lever of Activity and Selectivity Control of Supported PtGe Clusters in Thermal Dehydrogenation. ChemCatChem 2023, 15 (6), e202201533. Download

Poths, P.; Li, G.; Masubuchi, T.; Morgan, H. W. T.; Zhang, Z.; Alexandrova, A. N.; Anderson, S. L. Got Coke? Self-Limiting Poisoning Makes an Ultra Stable and Selective Sub-Nano Cluster Catalyst. ACS Catal. 2023, 13 (2), 1533–1544. Download

Eberhart, M. E.; Wilson, T. R.; Johnston, N. W.; Alexandrova, A. N. Geometry of Charge Density as a Reporter on the Role of the Protein Scaffold in Enzymatic Catalysis: Electrostatic Preorganization and Beyond. J. Chem. Theory Comput. 2023, 19 (3), 694–704. Download, Front cover article.

Poths, P.; Hong, Z.; Li, G.; Anderson, S. L.; Alexandrova, A. N. “Magic” Sinter-Resistant Cluster Sizes of Ptₙ Supported on Alumina. J. Phys. Chem. Lett. 2022, 13 (47), 11044–11050. Download

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) Phenoxides. J. Phys. Chem. Lett. 2022, 13 (47), 11029–11035. Download

Wilson, T. R.; Morgenstern, A.; Alexandrova, A. N.; Eberhart, M. E. Bond Bundle Analysis of Ketosteroid Isomerase. J. Phys. Chem. B 2022, 126 (46), 9443–9456. Front journal cover article. Download

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. ACS Catal. 2022, 12 (23), 14517–14526. Download

Morgan, H. W. T.; Alexandrova, A. N. Electron Counting and High-Pressure Phase Transformations in Metal Hexaborides. Inorg. Chem. 2022, 61 (46), 18701–18709. Download

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

Shah, A. H.; Zhang, Z.; Huang, Z.; Wang, S.; Zhong, G.; Wan, C.; Alexandrova, A. N.; Huang, Y.; Duan, X. The Role of Alkali Metal Cations and Platinum-Surface Hydroxyl in the Alkaline Hydrogen Evolution Reaction. Nat. Catal. 2022, 5 (10), 923–933. Download

Zhang, Z.; Wei, Z.; Sautet, P.; Alexandrova, A. N. Hydrogen-Induced Restructuring of a Cu(100) Electrode in Electroreduction Conditions. J. Am. Chem. Soc. 2022, 144 (42), 19284–19293. Download

Barlow, J. M.; Clarke, L. E.; Zhang, Z.; Bím, D.; Ripley, K. M.; Zito, A.; Brushett, F. R.; Alexandrova, A. N.; Yang, J. Y. Molecular Design of Redox Carriers for Electrochemical CO₂ Capture and Concentration. Chem. Soc. Rev. 2022, 51, 8415–8433. Download

Dickerson, C. E.; Chang, C.; Guo, H.; Alexandrova, A. N. Fully Saturated Hydrocarbons as Hosts of Optical Cycling Centers. J. Phys. Chem. A 2022, 126 (51), 9644–9650. Download, Special Issue – Physical Chemistry of Quantum Information Science

Zito, A. M.; Bím, D.; Vargas, S.; Alexandrova, A. N.; Brushett, F. R.; Yang, J. Y. Computational and Experimental Design of Quinones for Electrochemical CO₂ Capture and Concentration. ACS Sustainable Chem. Eng. 2022, 10 (34), 11387–11395. Download

Hassan, I. S.; Fuller, J. T.; Dippon, V. N.; Ta, A. N.; Danneman, M. W.; McNaughton, B. R.; Alexandrova, A. N.; Rovis, T. Tuning Through-Space Interactions via the Secondary Coordination Sphere of an Artificial Metalloenzyme Leads to Enhanced Rh(III)-Catalysis. Chem. Sci. 2022, 13, 9220–9224. Download

Mitra, D.; Lasner, Z. D.; Zhu, G.-Z.; Dickerson, C. E.; Augenbraun, B. L.; Bailey, A. D.; Alexandrova, A. N.; Campbell, W. C.; Caram, J. R.; Hudson, E. R.; Doyle, J. M. Pathway toward Optical Cycling and Laser Cooling of Functionalized Arenes. J. Phys. Chem. Lett. 2022, 13 (30), 7029–7035. Download

Zhu, G.-Z.; Mitra, D.; Augenbraun, B. L.; Dickerson, C. E.; Frim, M. J.; Lao, G.; Lasner, Z. D.; Alexandrova, A. N.; Campbell, W. C.; Caram, J. R.; Doyle, J. M.; Hudson, E. R. Functionalizing Aromatic Compounds with Optical Cycling Centres. Nat. Chem. 2022, 14 (9), 995–999. Download

Zhang, Z.; Kummeth, A. L.; Yang, J. Y.; Alexandrova, A. N. Inverse Molecular Design of Alkoxides and Phenoxides for Aqueous Direct Air Capture of CO₂. Proc. Natl. Acad. Sci. U.S.A. 2022, 119 (25), e2123496119. Download

Lavroff, R. H.; Morgan, H. W. T.; Zhang, Z.; Poths, P.; Alexandrova, A. N. Ensemble Representation of Catalytic Interfaces: Soloists, Orchestras, and Everything In-Between. Chem. Sci. 2022, 13 (27), 8003–8016. Download

Zhang, Z.; Zandkarimi, B.; Munarriz, J.; Dickerson, C. E.; Alexandrova, A. N. Fluxionality of Subnano Clusters Reshapes the Activity Volcano of Electrocatalysis. ChemCatChem 2022, 14 (15), e202200345, special issue Catalysts and Reactors under Dynamic Conditions for Energy Storage and Conversion, Download

Poths, P.; Alexandrova, A. N. Theoretical Perspective on Operando Spectroscopy of Fluxional Nanocatalysts. J. Phys. Chem. Lett. 2022, 13 (19), 4321–4334. Download

Singh, S.; Romero, A. H.; Mella, J. D.; Eremeev, V.; Muñoz, E.; Alexandrova, A. N.; Rabe, K. M.; Vanderbilt, D.; Muñoz, F. High-Temperature Phonon-Mediated Superconductivity in Monolayer Mg₂B₄C₂. npj Quantum Mater. 2022, 7, 37. Download

Xian, W.; Hennefarth, M. R.; Lee, M. W.; Do, T.; Lee, E. Y.; Alexandrova, A. N.; Wong, G. C. L. Histidine-Mediated Ion Specific Effects Enable Salt Tolerance of a Pore-Forming Marine Antimicrobial Peptide. Angew. Chem. Int. Ed. 2022, 61 (25), e202108501. Download

Poths, P.; Sun, G.; Sautet, P.; Alexandrova, A. N. Interpreting the Operando X-ray Absorption Near-Edge Structure of Supported Cu and CuPd Clusters in Conditions of Oxidative Dehydrogenation of Propane: Dynamic Changes in Composition and Size. J. Phys. Chem. C 2022, 126 (4), 2529–2540. Download

Bím, D.; Navrátil, M.; Gutten, O.; Konvalinka, J.; Kutil, Z.; Culka, M.; Navrátil, V.; Alexandrova, A. N.; Bařinka, C.; Rulíšek, L. Predicting Effects of Site-Directed Mutagenesis on Enzyme Kinetics by QM/MM and QM Calculations: A Case of Glutamate Carboxypeptidase II. J. Phys. Chem. B 2022, 126 (1), 132–143. Download

Guo, H.; Poths, P.; Sautet, P.; Alexandrova, A. N. Oxidation Dynamics of Supported Catalytic Cu Clusters: Coupling to Fluxionality. ACS Catal. 2022, 12 (1), 818–827. Download

Wilson, T. R.; Alexandrova, A. N.; Eberhart, M. E. Electron Density Geometry and the Quantum Theory of Atoms in Molecules. J. Phys. Chem. A 2021, 125 (50), 10622–10631. Download

Lavroff, R. H.; Pennington, D. L.; Hua, A. S. Recent Innovations in Solid-State and Molecular Qubits for Quantum Information Applications. J. Phys. Chem. Lett. 2021, 12 (44), 10879–10894. (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. J. Phys. Chem. A 2021, 125 (42), 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 under Ambient Conditions. Angew. Chem. Int. Ed. 2021, 60 (51), 26630–26635. Very Important Paper. Download

Vargas, S.; Hennefarth, M. R.; Liu, Z.; Alexandrova, A. N. Machine Learning to Predict Diels–Alder Reaction Barriers from the Reactant State Electron Density. J. Chem. Theory Comput. 2021, 17 (10), 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. J. Phys. Chem. B 2021, 125 (33), 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. Chem. Sci. 2021, 12 (34), 11406–11413. Download

Hennefarth, M. R.; Alexandrova, A. N. Advances in Optimizing Enzyme Electrostatic Preorganization. Curr. Opin. Struct. Biol. 2022, 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. J. Chem. Theory Comput. 2021, 17 (7), 4538–4549. Download

Mehta, R.; Rivera, D. D.; Reilley, D. J.; Tan, D.; Thomas, P. W.; Hinojosa, A.; Stewart, A. C.; Cheng, Z.; Thomas, C. A.; Crowder, M. W.; Alexandrova, A. N.; Fast, W.; Que, E. L. Visualizing the Dynamic Metalation State of New Delhi Metallo-β-lactamase-1 in Bacteria Using a Reversible Fluorescent Probe. J. Am. Chem. Soc. 2021, 143 (22), 8314–8323. Download

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

Urwin, D. J.; Yang, J. Y.; Hennefarth, M. R.; Alexandrova, A. N. Regularization of Least-Squares Problems in CHARMM Parameter Optimization by Truncated Singular Value Decompositions. J. Chem. Phys. 2021, 154 (18), 184101. Download

Shumilov, K. D.; Mehmedović, Z.; Yin, H.; Poths, P.; Nuryyeva, S.; Liepuoniute, I.; Jang, C.; Winardi, I.; Alexandrova, A. N. Understanding the Hardness of Doped WB₄.₂. J. Phys. Chem. C 2021, 125 (17), 9486–9496. Download

Dickerson, C. E.; Guo, H.; Zhu, G.-Z.; Hudson, E. R.; Caram, J. R.; Campbell, W. C.; Alexandrova, A. N. Optical Cycling Functionalization of Arenes. J. Phys. Chem. Lett. 2021, 12 (16), 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. Phys. Rev. Lett. 2021, 126 (12), 123002. Download

Zandkarimi, B.; Poths, P.; Alexandrova, A. N. When Fluxionality Beats Size Selection: Acceleration of Ostwald Ripening of Sub-Nano Clusters. Angew. Chem. Int. Ed. 2021, 60 (21), 11973–11982. Download

Hennefarth, M. R.; Alexandrova, A. N. Heterogeneous Intramolecular Electric Field as a Descriptor of Diels–Alder Reactivity. J. Phys. Chem. A 2021, 125 (5), 1289–1298. Download

Sun, G.; Fuller, J. T., III; Alexandrova, A. N.; Sautet, P. Global Activity Search Uncovers Reaction-Induced Concomitant Catalyst Restructuring for Alkane Dissociation on Model Pt Catalysts. ACS Catal. 2021, 11 (3), 1877–1885. Download

Zhang, R.; Athariboroujeny, M.; Collinge, G. B.; Iablokov, V.; Shumilov, K. D.; Kovarik, L.; 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. ACS Catal. 2020, 10 (24), 14722–14731. Download

Zhang, Z.; Cui, Z.-H.; Jimenez-Izal, E.; Sautet, P.; Alexandrova, A. N. Hydrogen Evolution on Restructured B-Rich WB: Metastable Surface States and Isolated Active Sites. ACS Catal. 2020, 10 (23), 13867–13877. Download

Munarriz, J.; Robinson, P. J.; Alexandrova, A. N. Towards a Single Chemical Model for Understanding Lanthanide Hexaborides. Angew. Chem. Int. Ed. 2020, 59 (50), 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. Phys. Chem. Chem. Phys. 2021, 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.; Munárriz, J.; Kaner, R. B.; Alexandrova, A. N.; Houk, K. N.; Tolbert, S. H.; Rubin, Y. Fjord-Edge Graphene Nanoribbons with Site-Specific Nitrogen Substitution. J. Am. Chem. Soc. 2020, 142 (42), 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 Subnano Pt Clusters on SiO₂ with and without Adsorbates. Chem. Mater. 2020, 32 (19), 8595–8605. Dowload

Zandkarimi, B.; Alexandrova, A. N. Can Fluxionality of Subnanometer Cluster Catalysts Solely Cause Non-Arrhenius Behavior in Catalysis? J. Phys. Chem. C 2020, 124 (36), 19589–19599. special 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. ACS Catal. 2020, 10 (17), 9915–9924. Download

Deng, J.; Lin, S.-C.; Fuller, J. T., III; Iñiguez, J. A.; Xiang, D.; Yang, D.; Chan, G.; Chen, H. M.; Alexandrova, A. N.; Liu, C. Ambient Methane Functionalization Initiated by Electrochemical Oxidation of a Vanadium(V)-Oxo Dimer. Nat. Commun. 2020, 11, 3686. Download

Goronzy, D. P.; Staněk, J.; Avery, E.; Guo, H.; Bastl, Z.; Dušek, M.; Gallup, N. M.; Gün, S.; Kučeráková, M.; Levandowski, B. J.; Macháček, J.; Šícha, V.; Thomas, J. C.; Yavuz, A.; Houk, K. N.; Danişman, M. F.; Mete, E.; Alexandrova, A. N.; Baše, T.; Weiss, P. S. Influence of Terminal Carboxyl Groups on the Structure and Reactivity of Functionalized m-Carboranethiolate Self-Assembled Monolayers. Chem. Mater. 2020, 32 (15), 6800–6809. Download

Alexandrova, A. N.; Liu, Z.-P.; Schmidt, J. R.; Schneider, W. F.; Solomon, G. C. Characteristics of Impactful Computational Contributions to The Journal of Physical Chemistry C. J. Phys. Chem. C 2020, 124 (25), 13509–13510. Editorial. Download

Venegas, J. M.; Zhang, Z.; Agbi, T. O.; McDermott, W. P.; Alexandrova, A. N.; Hermans, I. Why Boron Nitride Is Such a Selective Catalyst for the Oxidative Dehydrogenation of Propane. Angew. Chem. Int. Ed. 2020, 59 (38), 16527–16535. VIP article, Download

Reilley, D. J.; Fuller, J. T., III; Nechay, M. R.; Victor, M.; Li, W.; Ruberry, J. D.; Mujika, J. I.; Lopez, X.; Alexandrova, A. N. Toxic and Physiological Metal Uptake and Release by Human Serum Transferrin. Biophys. J. 2020, 118 (12), 2979–2988. Download

Fuhr, A. S.; Alexandrova, A. N.; Sautet, P. Stoichiometry-Controllable Optical Defects in CuₓIn₂₋ₓSᵧ Quantum Dots for Energy Harvesting. J. Mater. Chem. A 2020, 8 (25), 12556–12565. Download

Zandkarimi, B.; Sun, G.; Halder, A.; Seifert, S.; Vajda, S.; Sautet, P.; Alexandrova, A. N. Interpreting the Operando XANES of Surface-Supported Subnanometer Clusters: When Fluxionality, Oxidation State, and Size Effect Fight. J. Phys. Chem. C 2020, 124 (18), 10057–10066. Download

Sun, G.; Alexandrova, A. N.; Sautet, P. Structural Rearrangements of Subnanometer Cu Oxide Clusters Govern Catalytic Oxidation. ACS Catal. 2020, 10 (9), 5309–5317 Download

Liu, G.; Poths, P.; Zhang, X.; Zhu, Z.; Marshall, M.; Blankenhorn, M.; Alexandrova, A. N.; Bowen, K. H. CO₂ Hydrogenation to Formate and Formic Acid by Bimetallic Palladium–Copper Hydride Clusters. J. Am. Chem. Soc. 2020, 142 (17), 7930–7936. One of the most cited papers in JACS in 2020-2021. Download

Guo, H.; Sautet, P.; Alexandrova, A. N. Reagent-Triggered Isomerization of Fluxional Cluster Catalyst via Dynamic Coupling. J. Phys. Chem. Lett. 2020, 11 (8), 3089–3094. Download

Robinson, P. J.; Munarriz, J.; Valentine, M. E.; Granmoe, A.; Drichko, N.; Chamorro, J. R.; Rosa, P. F. S.; McQueen, T. M.; Alexandrova, A. N. Dynamical Bonding Driving Mixed Valency in a Metal Boride. Angew. Chem. Int. Ed. 2020, 59 (27), 10996–11002. Download.

Gorey, T. J.; Zandkarimi, B.; Li, G.; Baxter, E. T.; Alexandrova, A. N.; Anderson, S. L. Coking-Resistant Sub-Nano Dehydrogenation Catalysts: PtₙSnₓ/SiO₂ (n = 4, 7). ACS Catal. 2020, 10 (8), 4543–4558. Download

Liu, J.-Y.; Gong, X.-Q.; Li, R.; Shi, H.; Cronin, S. B.; Alexandrova, A. N. (Photo)Electrocatalytic CO₂ Reduction at the Defective Anatase TiO₂(101) Surface. ACS Catal. 2020, 10 (7), 4048–4058. Download

Zhang, Z.; Zandkarimi, B.; Alexandrova, A. N. Ensembles of Metastable States Govern Heterogeneous Catalysis on Dynamic Interfaces. Acc. Chem. Res. 2020, 53 (2), 447–458. Download

Reilley, D. J.; Hennefarth, M. R.; Alexandrova, A. N. The Case for Enzymatic Competitive Metal Affinity Methods. ACS Catal. 2020, 10 (3), 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: Suppression of Carbon Deposition and Enhanced Thermal Stability. J. Chem. Phys. 2020, 152 (2), 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. J. Chem. Phys. 2019, 151 (19), 194703. Download

Wang, S.; Chiang, N.; Guo, H.; Wattanatorn, N.; Barr, K. K.; Alexandrova, A. N.; Weiss, P. S. Photoinduced Carrier Generation and Distribution in Solution-Deposited Titanyl Phthalocyanine Monolayers. Chem. Mater. 2019, 31 (24), 10109–10116. Download

Halder, A.; Ha, M.-A.; Zhai, H.; Yang, B.; Pellin, M. J.; Seifert, S.; Alexandrova, A. N.; Vajda, S. Oxidative Dehydrogenation of Cyclohexane by Cu vs Pd Clusters: Selectivity Control by Specific Cluster Dynamics. ChemCatChem 2020, 12 (5), 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 α-Al₂O₃. ChemCatChem 2020, 12 (3), 762–77 Download

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

Axtell, J. C.; Messina, M. S.; Liu, J.-Y.; Galaktionova, D.; Schwan, L. J.; Porter, T. M.; Savage, M. D.; Wixtrom, A. I.; Rheingold, A. L.; Kubiak, C. P.; Winkler, J. R.; Gray, H. B.; Král, P.; Alexandrova, A. N.; Spokoyny, A. M. Photooxidative Generation of Dodecaborate-Based Weakly Coordinating Anions. Inorg. Chem. 2019, 58 (16), 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. J. Mater. Chem. C 2019, 7 (34), 10700–10707. Download

Gorey, T. J.; Zandkarimi, B.; Li, G.; Baxter, E. T.; Alexandrova, A. N.; Anderson, S. L. Preparation of Size- and Composition-Controlled PtₙSnₓ/SiO₂ (n = 4, 7, 24) Bimetallic Model Catalysts with Atomic Layer Deposition. J. Phys. Chem. C 2019, 123 (26), 16194–16209. Download

Zandkarimi, B.; Alexandrova, A. N. Surface-Supported Cluster Catalysis: Ensembles of Metastable States Run the Show. WIREs Comput. Mol. Sci. 2019, 9 (6), e1420. Download

Jimenez-Izal, E.; Liu, J.-Y.; Alexandrova, A. N. Germanium as Key Dopant to Boost the Catalytic Performance of Small Platinum Clusters for Alkane Dehydrogenation. J. Catal. 2019, 374, 93–100. Download

Reilley, D. J.; Popov, K. I.; Dokholyan, N. V.; Alexandrova, A. N. Uncovered Dynamic Coupling Resolves the Ambiguous Mechanism of Phenylalanine Hydroxylase Oxygen Binding. J. Phys. Chem. B 2019, 123 (21), 4534–4539. Download

Aubry, T. J.; Axtell, J. C.; Basile, V. M.; Winchell, K. J.; Lindemuth, 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 Mobility in a Doped Conjugated Polymer. Adv. Mater. 2019, 31 (11), 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. J. Chem. Inf. Model. 2019, 59 (5), 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. B. Resonant and Selective Excitation of Photocatalytically Active Defect Sites in TiO₂. ACS Appl. Mater. Interfaces 2019, 11 (10), 10351–10355. Download

Fuhr, A. S.; Sautet, P.; Alexandrova, A. N. Heterogeneity in Local Chemical Bonding Explains Spectral Broadening in Quantum Dots with Cu Impurities. J. Phys. Chem. C 2019, 123 (9), 5705–5713. Download

Liu, J.-Y.; Gong, X.-Q.; Alexandrova, A. N. Mechanism of CO₂ Photocatalytic Reduction to Methane and Methanol on Defected Anatase TiO₂(101): A Density Functional Theory Study. J. Phys. Chem. C 2019, 123 (6), 3505–3511. Download

Zandkarimi, B.; Alexandrova, A. N. Dynamics of Subnanometer Pt Clusters Can Break the Scaling Relationships in Catalysis. J. Phys. Chem. Lett. 2019, 10 (3), 460–467. Download

Zhang, Z.; Jimenez-Izal, E.; Hermans, I.; Alexandrova, A. N. Dynamic Phase Diagram of Catalytic Surface of Hexagonal Boron Nitride under Conditions of Oxidative Dehydrogenation of Propane. J. Phys. Chem. Lett. 2019, 10 (1), 20–25. Download

Dai, R.; Lai, A.; Alexandrova, A. N.; Diaconescu, P. L. Geometry Change in a Series of Zirconium Compounds during Lactide Ring-Opening Polymerization. Organometallics 2018, 37 (21), 4040–4047. Download

Jimenez-Izal, E.; Zhai, H.; Liu, J.-Y.; Alexandrova, A. N. Nanoalloying MgO-Deposited Pt Clusters with Si To Control the Selectivity of Alkane Dehydrogenation. ACS Catal. 2018, 8 (9), 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. J. Phys. Chem. C 2018, 122 (22), 11933–11937. Download

Zhai, H.; Alexandrova, A. N. Local Fluxionality of Surface-Deposited Cluster Catalysts: The Case of Pt₇ on Al₂O₃. J. Phys. Chem. Lett. 2018, 9 (7), 1696–1702. Download

Jimenez-Izal, E.; Alexandrova, A. N. Computational Design of Clusters for Catalysis. Annu. Rev. Phys. Chem., invited article, 2018, 69 (1), 377–400. Download

Lei, J.; Yeung, M. T.; Robinson, P. J.; Mohammadi, R.; Turner, C. L.; Yan, J.; Kavner, A.; Alexandrova, A. N.; Kaner, R. B.; Tolbert, S. H. Understanding How Bonding Controls Strength Anisotropy in Hard Materials by Comparing the High-Pressure Behavior of Orthorhombic and Tetragonal Tungsten Monoboride. J. Phys. Chem. C 2018, 122 (10), 5647–5656. Download

Thomas, J. C.; Goronzy, D. P.; Serino, A. C.; Auluck, H. S.; Irving, O. R.; Jimenez-Izal, E.; Deirmenjian, J. M.; Macháček, J.; Sautet, P.; Alexandrova, A. N.; Baše, T.; Weiss, P. S. Acid–Base Control of Valency within Carboranedithiol Self-Assembled Monolayers: Molecules Do the Can-Can. ACS Nano 2018, 12 (3), 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. J. Phys. Chem. C 2018, 122 (3), 1631–1644. Download

Robinson, P. J.; Liu, G.; Ciborowski, S.; Martinez-Martinez, C.; Chamorro, J. R.; Zhang, X.; McQueen, T. M.; Bowen, K. H.; Alexandrova, A. N. Mystery of Three Borides: Differential Metal–Boron Bonding Governing Superhard Structures. Chem. Mater. 2017, 29 (23), 9892–9896. Download

Alexandrova, A. N. Divide-and-Conquer Chemical Bonding Models for Materials: A Tool for Materials Design at the Electronic Level. Chem. Mater. 2017, 29 (20), 8555–8565. invited “Up-and-Coming article”, among the top-20 most downloaded papers in the month of October. 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. Small 2018, 14 (38), 1801771. Download

Ha, M.-A.; Baxter, E. T.; Cass, A. C.; Anderson, S. L.; Alexandrova, A. N. Boron Switch for Selectivity of Catalytic Dehydrogenation on Size-Selected Pt Clusters on Al₂O₃. J. Am. Chem. Soc. 2017, 139 (33), 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. Chem. Sci. 2017, 8, 5010–5018. Download

Baxter, E. T.; Ha, M.-A.; Cass, A. C.; Alexandrova, A. N.; Anderson, S. L. Ethylene Dehydrogenation on Pt₄,₇,₈ Clusters on Al₂O₃: Strong Cluster Size Dependence Linked to Preferred Catalyst Morphologies. ACS Catal. 2017, 7 (5), 3322–3335. Download

Cui, Z.-H.; Jimenez-Izal, E.; Alexandrova, A. N. Prediction of Two-Dimensional Phase of Boron with Anisotropic Electric Conductivity. J. Phys. Chem. Lett. 2017, 8 (6), 1224–1228. Download

Robinson, P. J.; Zhang, X.; McQueen, T.; Bowen, K. H.; Alexandrova, A. N. SmB₆⁻ Cluster Anion: Covalency Involving f Orbitals. J. Phys. Chem. A 2017, 121 (8), 1849–1854. Download

Zhai, H.; Alexandrova, A. N. Fluxionality of Catalytic Clusters: When It Matters and How to Address It. ACS Catal. 2017, 7 (3), 1905–1911. Download

Ugalde, J. M.; Bultinck, P.; Bickelhaupt, F. M.; Alexandrova, A. N. 4th International Conference on Chemical Bonding. J. Phys. Chem. A 2016, 120 (47), 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. J. Chem. Theory Comput. 2016, 12 (12), 6213–6226. Download

Jimenez-Izal, E.; Saeys, M.; Alexandrova, A. N. Metallic and Magnetic 2D Materials Containing Planar Tetracoordinated C and N. J. Phys. Chem. C 2016, 120 (38), 21685–21690. Mark Gordon’s Festchrift issue. Download

Zhang, X.; Ganteför, G.; Alexandrova, A. N.; Bowen, K. Photoelectron Spectroscopic and Computational Study of the PtMgH₃,₅⁻ Cluster Anions. Phys. Chem. Chem. Phys. 2016, 18 (28), 19345–19349. Download

Gallup, N. M.; Alexandrova, A. N. Use of QM/DMD as a Multiscale Approach to Modeling Metalloenzymes. Methods Enzymol. 2016, 577, 319–339. Download

Messina, M. S.; Axtell, J. C.; Wang, Y.; Chong, P.; Wixtrom, A. I.; Kirlikovali, K. O.; Upton, B. M.; Hunter, B. M.; Shafaat, O. S.; Khan, S. I.; Winkler, J. R.; Gray, H. B.; Alexandrova, A. N.; Maynard, H. D.; Spokoyny, A. M. Visible-Light-Induced Olefin Activation Using 3D Aromatic Boron-Rich Cluster Photooxidants. J. Am. Chem. Soc. 2016, 138 (22), 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. J. Phys. Chem. B 2016, 120 (26), 5884–5895. William Gelbart Festschrift issue. Download

Robinson, P. J.; Alexandrova, A. N. Assessing the Bonding Properties of Individual Molecular Orbitals. J. Phys. Chem. A 2015, 119 (51), 12862–12867. Download

Qiu, J.; Zeng, G.; Ha, M.-A.; Hou, B.; Mecklenburg, M.; Shi, H.; Alexandrova, A. N.; Cronin, S. B. Microscopic Study of Atomic Layer Deposition of TiO₂ on GaAs and Its Photocatalytic Application. Chem. Mater. 2015, 27 (23), 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. Biochemistry 2015, 54 (42), 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. Phys. Chem. Chem. Phys. 2016, 18 (46), 31744–31756. Download

Jimenez-Izal, E.; Alexandrova, A. N. σ-Aromaticity in Polyhydride Complexes of Ru, Ir, Os, and Pt. Phys. Chem. Chem. Phys. 2016, 18 (17), 11644–11652. Invited article for the special issue on aromaticity. Download

Zhang, X.; Robinson, P. J.; Ganteför, G.; Alexandrova, A.; Bowen, K. H. Photoelectron Spectroscopic and Theoretical Study of the [HPd(η²-H₂)]⁻ Cluster Anion. J. Chem. Phys. 2015, 143 (9), 094307. Download

Dadras, J.; Jimenez-Izal, E.; Alexandrova, A. N. Alloying Pt Sub-nano-clusters with Boron: Sintering Preventative and Coke Antagonist? ACS Catal. 2015, 5 (10), 5719–5727. Download.

Qiu, J.; Zeng, G.; Ha, M.-A.; Ge, M.; Lin, Y.; Hettick, M.; Hou, B.; Alexandrova, A. N.; Javey, A.; Cronin, S. B. Artificial Photosynthesis on TiO₂-Passivated InP Nanopillars. Nano Lett. 2015, 15 (9), 6177–6181. Download

Ha, M.-A.; Alexandrova, A. N. Oxygen Vacancies of Anatase(101): Extreme Sensitivity to the Density Functional Theory Method. J. Chem. Theory Comput. 2016, 12 (6), 2889–2895 Download

Zhai, H.; Ha, M.-A.; Alexandrova, A. N. AFFCK: Adaptive Force-Field-Assisted ab Initio Coalescence Kick Method for Global Minimum Search. J. Chem. Theory Comput. 2015, 11 (5), 2385–2393. Download

Nechay, M. R.; Valdez, C. E.; Alexandrova, A. N. Computational Treatment of Metalloproteins. J. Phys. Chem. B 2015, 119 (19), 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 Atoms in Surface Carbides of Cobalt and Nickel. Angew. Chem., Int. Ed. 2015, 54 (18), 5312–5316. VIP paper. Download

Dadras, J.; Shen, L.; Alexandrova, A. N. Pt–Zn Clusters on Stoichiometric MgO(100) and TiO₂(110): Dramatically Different Sintering Behavior. J. Phys. Chem. C 2015, 119 (11), 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. J. Mol. Biol. 2014, 426 (24), 4112–4124. Download

Nomme, J.; Li, Z.; Gipson, R. M.; Wang, J.; Armijo, A. L.; Le, T.; Poddar, S.; Smith, T.; Santarsiero, B. D.; Nguyen, H. A.; Czernin, J.; Alexandrova, A. N.; Jung, M. E.; Radu, C. G.; Lavie, A. Structure-Guided Development of Deoxycytidine Kinase Inhibitors with Nanomolar Affinity and Improved Metabolic Stability. J. Med. Chem. 2014, 57 (22), 9480–9494. Download

Valdez, C. E.; Smith, Q. A.; Nechay, M. R.; Alexandrova, A. N. Mysteries of Metals in Metalloenzymes. Acc. Chem. Res. 2014, 47 (10), 3110–3117. Download

Alexandrova, A. N.; Bouchard, L.-S. Sub-Nano Clusters: The Last Frontier of Inorganic Chemistry. In Advances in Chemical Physics; Rice, S. A.; Dinner, A. R., Eds.; John Wiley & Sons: Hoboken, NJ, 2014; Vol. 156, pp 73–100. Invited Article. Download

Ha, M.-A.; Dadras, J.; Alexandrova, A. N. Rutile-Deposited Pt–Pd Clusters: A Hypothesis Regarding the Stability at 50/50 Ratio. ACS Catal. 2014, 4 (10), 3570–3580. Invited Article. Download

Nedd, S.; Alexandrova, A. N. The Mechanism of the Pd-Catalyzed Formation of Coumarins. Phys. Chem. Chem. Phys. 2015, 17 (2), 1347–1353. Download

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

Shen, L.; Dadras, J.; Alexandrova, A. N. Pure and Zn-Doped Pt Clusters Go Flat and Upright on MgO(100). Phys. Chem. Chem. Phys. 2014, 16 (48), 26436–26442. Special issue on Size Selected Clusters and Particles: from Physical Chemistry to Catalysis. Cover Article. Download

Zhang, X.; Ganteför, G.; Bowen, K. H.; Alexandrova, A. N. The PtAl⁻ and PtAl₂⁻ Anions: Theoretical and Photoelectron Spectroscopic Characterization. J. Chem. Phys. 2014, 140 (16), 164316. Download

Zhang, X.; Liu, G.; Ganteför, G.; Bowen, K. H.; Alexandrova, A. N. PtZnH₅⁻, A σ-Aromatic Cluster. J. Phys. Chem. Lett. 2014, 5 (9), 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). Chem. Phys. Lett. 2013, 588, 37–42. Download

Alexandrova, A. N.; Huber, S. M.; Tavassoli, A. The 3rd Transatlantic Frontiers in Chemistry Symposium. Chem. Eur. J. 2013, 19 (47), 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. J. Mol. Biol. 2013, 425 (16), 3007–3018. Featured on the Journal Cover. Download

Murphy, J. M.; Armijo, A. L.; Nomme, J.; Lee, C. H.; Smith, Q. A.; Li, Z.; Campbell, D. O.; Liao, H. I.; Nathanson, D. A.; Austin, W. R.; Lee, J. T.; Darvish, R.; Wei, L.; Wang, J.; Su, Y.; Damoiseaux, R.; Sadeghi, S.; Phelps, M. E.; Herschman, H. R.; Czernin, J.; Alexandrova, A. N.; Jung, M. E.; Lavie, A.; Radu, C. G. Development of New Deoxycytidine Kinase Inhibitors and Noninvasive in Vivo Evaluation Using Positron Emission Tomography. J. Med. Chem. 2013, 56 (17), 6696–6708. Download

Zhang, J.; Alexandrova, A. N. The Golden Crown: A Single Au Atom that Boosts the CO Oxidation Catalyzed by a Palladium Cluster on Titania Surfaces. J. Phys. Chem. Lett. 2013, 4 (14), 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. Spectrochim. Acta, Part A 2013, 103, 1–10. Download

Valdez, C. E.; Sparta, M.; Alexandrova, A. N. The Role of the Flexible L43–S54 Protein Loop in the CcrA Metallo-β-lactamase in Binding Structurally Dissimilar β-Lactam Antibiotics. J. Chem. Theory Comput. 2013, 9 (1), 730–737. Download

Schmidt, N. W.; Lis, M.; Zhao, K.; Lai, G. H.; Alexandrova, A. N.; Tew, G. N.; Wong, G. C. L. Molecular Basis for Nanoscopic Membrane Curvature Generation from Quantum Mechanical Models and Synthetic Transporter Sequences. J. Am. Chem. Soc. 2012, 134 (46), 19207–19216. Download

Sparta, M.; Alexandrova, A. N. How Metal Substitution Affects the Enzymatic Activity of Catechol-O-Methyltransferase. PLoS One 2012, 7 (10), e47172. Download

Ramachandran, S.; Temple, B.; Alexandrova, A. N.; Chaney, S. G.; Dokholyan, N. V.* Recognition of Platinum–DNA Adducts by HMGB1a. Biochemistry 2012, 51 (38), 7608–7617. Download

Sparta, M.; Shirvanyants, D.; Ding, F.; Dokholyan, N. V.;* Alexandrova, A. N.* Hybrid Dynamics Simulation Engine for Metalloproteins. Biophys. J. 2012, 103 (4), 767–776. Download

Valdez, C. E.; Alexandrova, A. N.* Why Urease Is a Di-Nickel Enzyme whereas the CcrA β-Lactamase Is a Di-Zinc Enzyme. J. Phys. Chem. B 2012, 116 (35), 10649–10656. Download

Kuznetsov, V. I.; Alexandrova, A. N.;* Hengge, A. C.* Metavanadate at the Active Site of the Phosphatase VHZ. J. Am. Chem. Soc. 2012, 134 (35), 14298–14301. Editor’s Spotlight Article. Download

Alexandrova, A. N.;* Nayhouse, M. J.; Huynh, M. T.; Kuo, J. L.; Melkonian, A. V.; Chavez, G.; Hernando, N. M.; Kowal, M. D.; Liu, C. Selected AB₄²⁻/⁻ (A = C, Si, Ge; B = Al, Ga, In) Ions: A Battle between Covalency and Aromaticity, and Prediction of Square Planar Si in SiIn₄²⁻/⁻. Phys. Chem. Chem. Phys. 2012, 14 (42), 14815–14821. Invited article. Featured on Journal Cover. Highlighted in UCLA Newsroom. Download

Zhang, J.;* Sergeeva, A. P.; Sparta, M.; Alexandrova, A. N.* B₁₃⁺: A Photodriven Molecular Wankel Engine. Angew. Chem., Int. Ed. 2012, 51 (34), 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. Chem. Phys. Lett. 2012, 533, 1–5. Designated as Editor’s Choice and Featured on the Journal Cover. Download

Zhang, J.; Alexandrova, A. N.* Double σ-Aromaticity in a Surface-Deposited Cluster: Pd₄ on TiO₂(110). J. Phys. Chem. Lett. 2012, 3 (6), 751–754. Download

Zhang, J.; Alexandrova, A. N.* Structure, Stability, and Mobility of Small Pd Clusters on the Stoichiometric and Defective TiO₂(110) Surfaces. J. Chem. Phys. 2011, 135 (17), 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; Dokholyan, N., Ed.; Springer: Boston, MA, 2012; pp 117–164. Download

Alexandrova, A. N.;* Jorgensen, W. L. On the Mechanism and Rate of Spontaneous Decomposition of Amino Acids. J. Phys. Chem. B 2011, 115 (46), 13624–13632. Download

Huynh, M. T.; Alexandrova, A. N.* Persistent Covalency and Planarity in the BₙAl₆₋ₙ²⁻ and LiBₙAl₆₋ₙ⁻ (n = 0–6) Cluster Ions. J. Phys. Chem. Lett. 2011, 2 (16), 2046–2051. Download

Shirvanyants, D.; Alexandrova, A. N.; Dokholyan, N. V.* Rigid Substructure Search. Bioinformatics 2011, 27 (9), 1327–1329. Download

Sparta, M.; Alexandrova, A. N.* Computational Design and Characterisation of Artificial Enzymes for Kemp Elimination. Mol. Simul. 2011, 37 (7), 557–571. (Recent Advances in Molecular Simulations, special issue), Invited Article. Download

Alexandrova, A. N.;* Boldyrev, A. I.; Li, X.; Sarkas, H. W.; Hendricks, J. H.; Arnold, S. T.; Bowen, K. H. Lithium Cluster Anions: Photoelectron Spectroscopy and ab Initio Calculations. J. Chem. Phys. 2011, 134 (4), 044322. Download

Alexandrova, A. N.* H·(H₂O)ₙ Clusters: Microsolvation of the Hydrogen Atom via Molecular ab Initio Gradient Embedded Genetic Algorithm (GEGA). J. Phys. Chem. A 2010, 114 (48), 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. Biophys. Chem. 2010, 152 (1–3), 118–127. Download

Alexandrova, A. N.;* Tully, J. C.; Granucci, G. Photochemistry of DNA Fragments via Semiclassical Nonadiabatic Dynamics. J. Phys. Chem. B 2010, 114 (37), 12116–12128. Download

Bopp, J. C.; Alexandrova, A. N.; Elliott, B. M.; Herden, T.; Johnson, M. A. Vibrational Predissociation Spectra of the Oₙ⁻, n = 3–10, 12 Clusters: Even–Odd Alternation in the Core Ion. Int. J. Mass Spectrom. 2009, 283 (1–3), 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 (2), 497–504. Download

Alexandrova, A. N.; Röthlisberger, D.; Baker, D.; Jorgensen, W. L. Catalytic Mechanism and Performance of Computationally Designed Enzymes for Kemp Elimination. J. Am. Chem. Soc. 2008, 130 (47), 15907–15915. Download

Jorgensen, W. L.; Jensen, K. P.; Alexandrova, A. N. Polarization Effects for Hydrogen-Bonded Complexes of Substituted Phenols with Water and Chloride Ion. J. Chem. Theory Comput. 2007, 3 (6), 1987–1992. Download

Alexandrova, A. N.; Jorgensen, W. L. Why Urea Eliminates Ammonia Rather than Hydrolyzes in Aqueous Solution. J. Phys. Chem. B 2007, 111 (4), 720–730. 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. 2006, 250 (21–22), 2811–2866. Download

Zubarev, D. Y.; Alexandrova, A. N.; Boldyrev, A. I.; Cui, L.-F.; Li, X.; Wang, L.-S. On the Structure and Chemical Bonding of Si₆²⁻ and Si₆²⁻ in NaSi₆⁻ upon Na⁺ Coordination. J. Chem. Phys. 2006, 124 (12), 124305. Download

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

Alexandrova, A. N.; Boldyrev, A. I. Search for the Li_x^0/+1/-1 (n = 5–7) Lowest-Energy Structures Using the ab Initio Gradient Embedded Genetic Algorithm (GEGA). Elucidation of the Chemical Bonding in the Lithium Clusters. J. Chem. Theory Comput. 2005, 1 (4), 566–580. Download

Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H.-J.; Wang, L.-S. Photoelectron Spectroscopy and ab Initio Study of the Doubly Antiaromatic B₆²⁻ Dianion in the LiB₆⁻ Cluster. J. Chem. Phys. 2005, 122 (5), 054313. Download

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 2005, 109 (4), 562–570. (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 NaₓClₓ₊₁⁻ (x = 1–4) Clusters via ab Initio Genetic Algorithm and Photoelectron Spectroscopy. J. Chem. Phys. 2004, 121 (12), 5709–5719. Download

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 LiB₈⁻. Inorg. Chem. 2004, 43 (12), 3552–3554. Download

Alexandrova, A. N.; Boldyrev, A. I. Arachno, Nido, and Closo Aromatic Isomers of the Li₆B₆H₆ Molecule. Inorg. Chem. 2004, 43 (12), 3588–3592. 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 2004, 108 (16), 3509–3517. Download

Zhai, H.-J.; Alexandrova, A. N.; Birch, K. A.; Boldyrev, A. I.; Wang, L.-S. Hepta- and Octacoordinate Boron in Molecular Wheels of Eight- and Nine-Atom Boron Clusters: Observation and Confirmation. Angew. Chem., Int. Ed. 2003, 42 (48), 6004–6008. Download

Zhai, H.-J.; Wang, L.-S.; Alexandrova, A. N.; Boldyrev, A. I.; Zakrzewski, V. G. Photoelectron Spectroscopy and Ab Initio Study of B₃⁻ and B₄⁻ Anions and Their Neutrals. J. Phys. Chem. A 2003, 107 (44), 9319–9328. Download

Alexandrova, A. N.; Birch, K. A.; Boldyrev, A. I. Flattening the B₆H₆²⁻ Octahedron. Ab Initio Prediction of a New Family of Planar All-Boron Aromatic Molecules. J. Am. Chem. Soc. 2003, 125 (36), 10786–10787. 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 2003, 107 (9), 1359–1369. Download

Elliott, B. M.; Alexandrova, A. N.; Boldyrev, A. I. Hydrogen Trioxide Anion: A Possible Atmospheric Species. J. Phys. Chem. A 2003, 107 (8), 1203–1211. Download

Alexandrova, A. N.; Boldyrev, A. I. σ-Aromaticity and σ-Antiaromaticity in Alkali Metal and Alkaline Earth Metal Small Clusters. J. Phys. Chem. A 2003, 107 (4), 554–560. 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. 2002, 117 (17), 7917–7924. Download