Publications

Jiang, X.; Weng, G.; Zhang, P.; William T. Laderer,W. T.; Alexandrova, A. N.; Vlcek, V. Role of Bismuth Topological and […]

Khunaizi, H. A.; Raviprolu, V. T.; Au, S.; Liu, L.; Cook, E.; Wright, A.; Nelson, Y. A.; Rublev, P.; Wei,

van der Merwe, M.; Lee, Y.; Lahn, L.; Steigert, A.; Wibowo, E.P.; Hsieh, T.-E.; Frisch, J.; Gorgoi, M.; Efimenko, A.;

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

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

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

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,

Ajmera, P.; Guion, D.; Barnes, S.; Sadun, A. A.; Alexandrova, A. N. Molecular Basis of Mitochondrial Complex I Disruption by

Wan, C.; Zhang, Z.; Weng, Zheng; Sun, S.; Huang, W.-H.; Liu, E.; Chen, Z.; Wang, Y.; Zhang, A.; Lin, Y.; Yeh,

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,

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.

Marino, S.; Han, Y.; Samira, S.; Berry, R.; Gordon, M.; Alexandrova, A. N.; Christopher, P. Turnovers Drive Supported Metal Nanoparticle

Wei, Y.; Alexandrova, A. N. What Can Raman Spectroscopy Really Say about the Adsorbed CO on Roughened Cu Electrodes in

Lewis, L. C.; Badve, P.; Vaca, I. P.; Ajmera, P.; Lee, Y.; Alexandrova, A. N.; Meier, K. K.; Shafaat, H.

Biswas, S.; Isakov, A.; Dias, N.; Finn, M. T.; Cokas, J.; Epshteyn, A.; Alexandrova, A. N.; Ahmed, M.; Kaiser, R.

Ross, R. D.; Han, Y.; Jeong, H.-Y.; Ynzunza, J. M.; Lavroff, R. H.; Banerjee, A.; Prajapati, A.; Morales-Guio, C. G.;

Wójcik, P.; Zhou, H.; Khvorost, T.; Zhu, G.-Z.; Lao, G.; Caram, J. R.; Alexandrova, A. N.; Hudson, E. R.; Campbell,

Ghoshal, S.; Ezeakunne, C.; Lee, Y.; Alexandrova, A. N.; Kattel, S. The Crucial Role of Hydrogen Ligation in the Stability

Wei, J.; Zhang, Z.; Gee, W.; Wei, Y.; Zhou, Y.-W.; Herran, M.; Sautet, P.; Alexandrova, A. N.; Roldan Cuenya, B.;

Zhou, H.; Wójcik, P.; Zhu, G.-Z.; Lao, G.; Khvorost, T.; Caram, J. R.; Campbell, W. C.; Alexandrova, A. N.; Krylov,

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

Masubuchi, T.; Rublev, P.; Han, Y.; Perez, J. P. L.; Boebinger, M.; Hwang, S.; Saravanan, L.; Belnap, D. M.; Alexandrova,

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

Chaturvedi, S. S.; Goswami, A.; Qian, J.; Petersen, A.; Ajmera, P.; Alexandrova, A. N. Distinct Electric Fields Enable Common Catalytic

Isenberg, N.; Lee, Y.; Colombo Tedesco, C.; Chen, Z.; Alexandrova, A. N.; Tassone, C.; Rallo, R. Ripening of Rh nanoparticle catalysts

Lao, G.; Khvorost, T.; Macias, A., Jr.; Morgan, H. W. T.; Lavroff, R. H.; Choi, R.; Zhou, H.; Usvyat, D.;

Choi, J.; Banerjee, A.; Ross, R. D.; Zhang, Z.; Chiu, S.; Sacci, R. L.; Veith, G. M.; Hahn, C.; Alexandrova,

Isakov, A.; Poths, P.; Cummings, E.; Zandkarimi, B.; Alexandrova, A. N. Role of Sn Content in the Activity and Selectivity

Lavroff, R. H.; Kats, D.; Maschio, L.; Bogdanov, N. A.; Alavi, A.; Alexandrova, A. N.; Usvyat, D. Aperiodic Defects in

Chen, X.; Lee, Y.; Hong, S.; Schroeder, E. K.; Gericke, S. M.; Barber, G. D.; Chen, Z.; Hesse, S. A.;

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

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

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

Mir, A. Q.; Banerjee, A.; Ihiri, F.; Chiu, S.; Alexandrova, A. N.; Morales-Guio, C.; Yang, J. Y. Optimizing CO₂-Loaded Aqueous

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

Baidun, M. S.; Kolganov, A. A.; Alexandrova, A. N.; Pidko, E. A. Hydride Accessibility and Reactivity in the Configurational and

Biswas, S.; Cokas, J.; Gee, W.; Paul, D.; Dias, N.; Morgan, H. W. T.; Finn, M. T.; Hudak, B. M.;

Kareem, H.; Lee, Y.; Saqib, M.; Tran, D. T.; Alexandrova, A. N.; Wachsman, E. D.; Chu, D.; Baker, D. R.

Shah, A. H.; Poths, P.; Wan, C.; Wang, S.; Liu, Y.; Alexandrova, A. N.; Huang, Y.; Duan, X. Specific adsorption of

Kogan, S.; Alexandrova, A. N.; Morgan, H. W. T. 5d Orbital Covalency Controls the High-Pressure Polymorphism of BaO. Chem. Eur.

Morgan, H. W. T.; Terhune, J. E. S.; Elwell, R.; Tan, H. B. T.; Perera, U. C.; Derevianko, A.; Hudson,

Laderer, W. T.; Jiang, X.; Vlcek, V.; Morgan, H. W. T.; Alexandrova, A. N. Topological Perturbation to a Standard Dehydrogenation

Morgan, H. W. T.; Tran Tan, H. B.; Elwell, R.; Alexandrova, A. N.; Hudson, E. R.; Derevianko, A. Theory of

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,

Terhune, J. E. S.; Elwell, R.; Tan, H. B. T.; Pineda, S. V.; Bilous, P. V.; Seiferle, B.; Habs, D.;

Chiu, S.; Alexandrova, A. N. Cation Effects on CO₂ Delivery to Cu Electrode in Reactive Capture of CO₂. J. Phys.

Weng, G.; Alexandrova, A. N. Unraveling the Surface Termination and Evolution of Surface States for Electrocatalyst PtSn₄ in Alkaline HER.

Brower, R. S.; Wuille Bille, B.; Chiu, S.; Perryman, J. T.; Yao, L.; Agboola, F. O.; Nagasaka, C. A.; Xie,

Li, G.; Chiu, S.; Morgan, H. W. T.; Fuchs, A. T.; Isakov, A.; Poths, P.; Zhang, Z.; Alexandrova, A. N.;

Cheng, D.; Nguyen, K.-L. C.; Sumaria, V.; Wei, Z.; Zhang, Z.; Gee, W.; Li, Y.; Morales-Guio, C. G.; Heyde, M.;

Yang, Z.; Kumari, S.; Alexandrova, A. N.; Sautet, P. Catalytic Activity of an Ensemble of Sites for CO₂ Hydrogenation to

Lee, Y.; Chen, X.; Gericke, S. M.; Li, M.; Zakharov, D. N.; Head, A. R.; Yang, J. C.; Alexandrova, A.

Ajmera, P.; Vargas, S.; Chaturvedi, S. S.; Hennefarth, M.; Alexandrova, A. N. PyCPET—Computing Heterogeneous 3D Protein Electric Fields and Their

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

Prajapati, A.; Hahn, C.; Weidinger, I. M.; Shi, Y.; Lee, Y.; Alexandrova, A. N.; Thompson, D.; Bare, S. R.; Chen,

Wan, C.; Zhang, Z.; Wang, S.; Sun, Q.; Liu, E.; Pu, H.; Zhang, A.; Chen, Z.; Shah, A. H.; Fu,

Halder, A.; Warburton, R. E.; Sun, G.; Cheng, L.; Assary, R. S.; Seifert, S.; Homer, M.; Greeley, J.; Alexandrova, A.

Morgan, H. W. T.; Elwell, R.; Terhune, J. E. S.; Tran Tan, H. B.; Perera, U. C.; Derevianko, A.; Alexandrova,

Eberhart, M. E.; Alexandrova, A. N.; Ajmera, P.; Bím, D.; Chaturvedi, S.; Vargas, S.; Wilson, T. R. Methods for Theoretical

Green, J.; Morgan, H. W. T.; Mandigo-Stoba, M.; Laderer, W. T.; Wey, K.-Y.; Prado, A. G.; Jozwiak, C.; Bostwick, A.;

Pineda, S. V.; Chhetri, P.; Bara, S.; Elskens, Y.; Casci, S.; Alexandrova, A. N.; Au, M.; Athanasakis-Kaklamanakis, M.; Bartokos, M.;

Wójcik, P.; Khvorost, T.; Lao, G.; Zhu, G.-Z.; Macias, A., Jr.; Caram, J. R.; Campbell, W. C.; García-Garibay, M. A.;

Zhang, C.; von der Wense, L.; Doyle, J. F.; Higgins, J. S.; Ooi, T.; Friebel, H. U.; Ye, J.; Elwell,

Zhang, Z.; Gee, W.; Lavroff, R. H.; Alexandrova, A. N. GOCIA: A Grand Canonical Global Optimizer for Clusters, Interfaces, and

Weng, G.; Alexandrova, A. N. Understanding the Finite Size and Surface Relaxation Effects on the Surface States of Bi₂Se₃ Family

Lavroff, R. H.; Cummings, E.; Sawant, K.; Zhang, Z.; Sautet, P.; Alexandrova, A. N. Cu-Supported ZnO under Conditions of CO₂

Eberhart, M. E.; Wilson, T. R.; Jones, T. E.; Alexandrova, A. N. Electric Fields Imbue Enzyme Reactivity by Aligning Active

Vargas, S.; Chaturvedi, S. S.; Alexandrova, A. N. Machine-Learning Prediction of Protein Function from the Portrait of Its Intramolecular Electric

Urwin, D. J.; Tran, E.; Alexandrova, A. N. Relative Genotoxicity of Polycyclic Aromatic Hydrocarbons Inferred from Free Energy Perturbation Approaches.

Shin, A. J.; Zhao, C.; Shen, Y.; Dickerson, C. E.; Li, B.; Roshandel, H.; Bím, D.; Atallah, T. L.; Oyala,

Choi, J.; Chiu, S.; Banerjee, A.; Sacci, R. L.; Veith, G. M.; Stieber, C.; Hahn, C.; Alexandrova, A. N.; Morales-Guio,

Li, B. Y.; Duong, T.; Neuhauser, D.; Alexandrova, A. N.; Caram, J. R. A Simple Algorithm for Converting Random Number

Elwell, R.; Schneider, C.; Jeet, J.; Terhune, J. E. S.; Morgan, H. W. T.; Alexandrova, A. N.; Tran Tan, H.

Li, B. Y.; Dickerson, C. E.; Shin, A. J.; Zhao, C.; Shen, Y.; He, Y.; Diaconescu, P. L.; Alexandrova, A.

Chaturvedi, S. S.; Vargas, S.; Ajmera, P.; Alexandrova, A. N. Directed Evolution of Protoglobin Optimizes the Enzyme Electric Field. J.

Zhang, Z.; Gee, W.; Sautet, P.; Alexandrova, A. N. H and CO Co-Induced Roughening of Cu Surface in CO₂ Electroreduction

Green, J.; Emmanouilidou, E.; Morgan, H. W. T.; Laderer, W. T.; Hu, C.; Loera, J.; Alexandrova, A. N.; Ni, N.

Qie, B.; Wang, Z.; Jiang, J.; Zhang, Z.; Jacobse, P. H.; Lu, J.; Li, X.; Liu, F.; Alexandrova, A. N.;

Khvorost, T.; Wójcik, P.; Chang, C.; Calvillo, M.; Dickerson, C.; Lao, G.; Hudson, E. R.; Krylov, A. I.; Alexandrova, A.

Cabezas-Escares, J.; Barrera, N. F.; Lavroff, R. H.; Alexandrova, A. N.; Cardenas, C.; Munoz, F. Electronic Structure and Vibrational Stability

Vargas, S.; Gee, W.; Alexandrova, A. N. High-Throughput Quantum Theory of Atoms in Molecules (QTAIM) for Geometric Deep Learning of

Poths, P.; Vargas, S.; Sautet, P.; Alexandrova, A. N. Thermodynamic Equilibrium versus Kinetic Trapping: Thermalization of Cluster Catalyst Ensembles Can

Shah, A. H.; Zhang, Z.; Wan, C.; Wang, S.; Zhang, A.; Wang, L.; Alexandrova, A. N.; Huang, Y.; Duan, X.

Akopov, G.; Hu, S.; Shumilov, K. D.; Hamilton, S. G.; Pangilinan, L. E.; Mehmedović, Z.; Yin, H.; Robinson, P. J.;

Weng, G.; Laderer, W.; Alexandrova, A. N. Understanding the Adiabatic Evolution of Surface States in Tetradymite Topological Insulators under Electrochemical

Salcedo, A.; Alexandrova, A. N.; Loffreda, D.; Michel, C. The Role of Oxidizing Conditions in the Dispersion of Supported Platinum

White, K. E.; Avery, E. M.; Cummings, E.; Hong, Z.; Langecker, J.; Vetushka, A.; Dušek, M.; Macháček, J.; Višňák, J.;

Cheng, D.; Alexandrova, A. N.; Sautet, P. H-Induced Restructuring on Cu(111) Triggers CO Electroreduction in an Acidic Electrolyte. J. Phys.

Lavroff, R. H.; Munarriz, J.; Dickerson, C. E.; Munoz, F.; Alexandrova, A. N. Chemical Bonding Dictates Drastic Critical Temperature Difference

Zhu, G.-Z.; Lao, G.; Dickerson, C. E.; Caram, J. R.; Campbell, W. C.; Alexandrova, A. N.; Hudson, E. R. Extending

Morgan, H. W. T.; Laderer, W. T.; Alexandrova, A. N. δ-Bonding and Spin–Orbit Coupling Make SrAg₄Sb₂ a Topological Insulator. Chem.

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

Kumari, S.; Alexandrova, A. N.; Sautet, P. Nature of Zirconia on a Copper Inverse Catalyst under CO₂ Hydrogenation Conditions. J.

Cendejas, M. C.; Paredes Mellone, O. A.; Kurumbail, U.; Zhang, Z.; Jansen, J. H.; Ibrahim, F.; Dong, S.; Vinson, J.;

Alexandrova, A. N.; Biteen, J. S.; Coriani, S.; Geiger, F. M.; Gewirth, A. A.; Goward, G. R.; Guo, H.; Huang,

Yu, Y.; Koh, H.; Zhang, Z.; Yang, Z.; Alexandrova, A. N.; Agarwal, M.; Stach, E. A.; Xie, J. Kinetic Pathways

Sun, Q.; Dickerson, C. E.; Dai, J.; Pope, I. M.; Cheng, L.; Neuhauser, D.; Alexandrova, A. N.; Mitra, D.; Zelevinsky,

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

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

Fuller, J. T., III; Barnes, S.; Sadun, L. A.; Ajmera, P.; Alexandrova, A. N.; Sadun, A. A. Coenzyme Q10 Trapping

Zhang, Z.; Hermans, I.; Alexandrova, A. N. Off-Stoichiometric Restructuring and Sliding Dynamics of Hexagonal Boron Nitride Edges in Conditions of

Wan, C.; Zhang, Z.; Dong, J.; Xu, M.; Pu, H.; Baumann, D.; Lin, Z.; Wang, S.; Huang, J.; Shah, A.

Zito, A. M.; Clarke, L. E.; Barlow, J. M.; Bím, D.; Zhang, Z.; Ripley, K. M.; Li, C. J.; Kummeth,

Nguyen, H. M.; Morgan, H. W. T.; Chantarojsiri, T.; Kerr, T. A.; Yang, J. Y.; Alexandrova, A. N.; Leonard, N.

Chaturvedi, S. S.; Bím, D.; Christov, C. Z.; Alexandrova, A. N. From Random to Rational: Improving Enzyme Design through Electric

Morgan, H. W. T.; Alexandrova, A. N. Structures of LaH₁₀, EuH₉, and UH₈ Superhydrides Rationalized by Electron Counting and Jahn–Teller

Lavroff, R. H.; Wang, J. T. L.; White, M. G.; Sautet, P.; Alexandrova, A. N. Mechanism of Stoichiometrically Governed Titanium

Cheng, D.; Wei, Z.; Zhang, Z.; Broekmann, P.; Alexandrova, A. N.; Sautet, P. Restructuring and Activation of Cu(111) under Electrocatalytic

Zhang, Z.; Masubuchi, T.; Sautet, P.; Anderson, S. L.; Alexandrova, A. N. Hydrogen Evolution on Electrode-Supported Ptₙ Clusters: Ensemble of

Poths, P.; Morgan, H. W. T.; Li, G.; Fuchs, A.; Anderson, S. L.; Alexandrova, A. N. Promoter–Poison Partnership Protects Platinum

Kumari, S.; Masubuchi, T.; White, H. S.; Alexandrova, A. N.; Anderson, S. L.; Sautet, P. Electrocatalytic Hydrogen Evolution at Full

Poths, P.; Zandkarimi, B.; Alexandrova, A. N.; Jimenez-Izal, E. Pt:Ge Ratio as a Lever of Activity and Selectivity Control of

Poths, P.; Li, G.; Masubuchi, T.; Morgan, H. W. T.; Zhang, Z.; Alexandrova, A. N.; Anderson, S. L. Got Coke?

Eberhart, M. E.; Wilson, T. R.; Johnston, N. W.; Alexandrova, A. N. Geometry of Charge Density as a Reporter on

Poths, P.; Hong, Z.; Li, G.; Anderson, S. L.; Alexandrova, A. N. “Magic” Sinter-Resistant Cluster Sizes of Ptₙ Supported on

Lao, G.; Zhu, G.-Z.; Dickerson, C. E.; Augenbraun, B. L.; Alexandrova, A. N.; Caram, J. R.; Hudson, E. R.; Campbell,

Wilson, T. R.; Morgenstern, A.; Alexandrova, A. N.; Eberhart, M. E. Bond Bundle Analysis of Ketosteroid Isomerase. J. Phys. Chem.

Munarriz, J.; Zhang, Z.; Sautet, P.; Alexandrova, A. N. Graphite-Supported Ptₙ Cluster Electrocatalysts: Major Change of Active Sites as a

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

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

Shah, A. H.; Zhang, Z.; Huang, Z.; Wang, S.; Zhong, G.; Wan, C.; Alexandrova, A. N.; Huang, Y.; Duan, X.

Zhang, Z.; Wei, Z.; Sautet, P.; Alexandrova, A. N. Hydrogen-Induced Restructuring of a Cu(100) Electrode in Electroreduction Conditions. J. Am.

Barlow, J. M.; Clarke, L. E.; Zhang, Z.; Bím, D.; Ripley, K. M.; Zito, A.; Brushett, F. R.; Alexandrova, A.

Dickerson, C. E.; Chang, C.; Guo, H.; Alexandrova, A. N. Fully Saturated Hydrocarbons as Hosts of Optical Cycling Centers. J.

Zito, A. M.; Bím, D.; Vargas, S.; Alexandrova, A. N.; Brushett, F. R.; Yang, J. Y. Computational and Experimental Design

Hassan, I. S.; Fuller, J. T.; Dippon, V. N.; Ta, A. N.; Danneman, M. W.; McNaughton, B. R.; Alexandrova, A.

Mitra, D.; Lasner, Z. D.; Zhu, G.-Z.; Dickerson, C. E.; Augenbraun, B. L.; Bailey, A. D.; Alexandrova, A. N.; Campbell,

Zhu, G.-Z.; Mitra, D.; Augenbraun, B. L.; Dickerson, C. E.; Frim, M. J.; Lao, G.; Lasner, Z. D.; Alexandrova, A.

Zhang, Z.; Kummeth, A. L.; Yang, J. Y.; Alexandrova, A. N. Inverse Molecular Design of Alkoxides and Phenoxides for Aqueous

Lavroff, R. H.; Morgan, H. W. T.; Zhang, Z.; Poths, P.; Alexandrova, A. N. Ensemble Representation of Catalytic Interfaces: Soloists,

Zhang, Z.; Zandkarimi, B.; Munarriz, J.; Dickerson, C. E.; Alexandrova, A. N. Fluxionality of Subnano Clusters Reshapes the Activity Volcano

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

Singh, S.; Romero, A. H.; Mella, J. D.; Eremeev, V.; Muñoz, E.; Alexandrova, A. N.; Rabe, K. M.; Vanderbilt, D.;

Xian, W.; Hennefarth, M. R.; Lee, M. W.; Do, T.; Lee, E. Y.; Alexandrova, A. N.; Wong, G. C. L.

Poths, P.; Sun, G.; Sautet, P.; Alexandrova, A. N. Interpreting the Operando X-ray Absorption Near-Edge Structure of Supported Cu and

Bím, D.; Navrátil, M.; Gutten, O.; Konvalinka, J.; Kutil, Z.; Culka, M.; Navrátil, V.; Alexandrova, A. N.; Bařinka, C.; Rulíšek,

Guo, H.; Poths, P.; Sautet, P.; Alexandrova, A. N. Oxidation Dynamics of Supported Catalytic Cu Clusters: Coupling to Fluxionality. ACS

Wilson, T. R.; Alexandrova, A. N.; Eberhart, M. E. Electron Density Geometry and the Quantum Theory of Atoms in Molecules.

Lavroff, R. H.; Pennington, D. L.; Hua, A. S. Recent Innovations in Solid-State and Molecular Qubits for Quantum Information Applications.

Ortiz, J. V.; Alexandrova, A. N.; Simons, J. Tribute to Alexander I. Boldyrev. J. Phys. Chem. A 2021, 125 (42),

Deng, J.; Lin, S.-C.; Fuller, J. T.; Zandkarimi, B.; Chen, H. M.; Alexandrova, A. N.; Liu, C. Electrocatalytic Methane Functionalization

Vargas, S.; Hennefarth, M. R.; Liu, Z.; Alexandrova, A. N. Machine Learning to Predict Diels–Alder Reaction Barriers from the Reactant

Reilley, D. J.; Arraf, Z.; Alexandrova, A. N. Contrasting Effects of Inhibitors Li⁺ and Be²⁺ on Catalytic Cycle of Glycogen

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.

Mehta, R.; Rivera, D. D.; Reilley, D. J.; Tan, D.; Thomas, P. W.; Hinojosa, A.; Stewart, A. C.; Cheng, Z.;

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

Urwin, D. J.; Yang, J. Y.; Hennefarth, M. R.; Alexandrova, A. N. Regularization of Least-Squares Problems in CHARMM Parameter Optimization

Shumilov, K. D.; Mehmedović, Z.; Yin, H.; Poths, P.; Nuryyeva, S.; Liepuoniute, I.; Jang, C.; Winardi, I.; Alexandrova, A. N.

Dickerson, C. E.; Guo, H.; Zhu, G.-Z.; Hudson, E. R.; Caram, J. R.; Campbell, W. C.; Alexandrova, A. N. Optical

Dickerson, C. E.; Guo, H.; Shin, A. J.; Augenbraun, B. L.; Caram, J. R.; Campbell, W. C.; Alexandrova, A. N.

Zandkarimi, B.; Poths, P.; Alexandrova, A. N. When Fluxionality Beats Size Selection: Acceleration of Ostwald Ripening of Sub-Nano Clusters. Angew.

Hennefarth, M. R.; Alexandrova, A. N. Heterogeneous Intramolecular Electric Field as a Descriptor of Diels–Alder Reactivity. J. Phys. Chem. A

Sun, G.; Fuller, J. T., III; Alexandrova, A. N.; Sautet, P. Global Activity Search Uncovers Reaction-Induced Concomitant Catalyst Restructuring for

Zhang, R.; Athariboroujeny, M.; Collinge, G. B.; Iablokov, V.; Shumilov, K. D.; Kovarik, L.; Alexandrova, A. N.; Kruse, N.; McEwen,

Zhang, Z.; Cui, Z.-H.; Jimenez-Izal, E.; Sautet, P.; Alexandrova, A. N. Hydrogen Evolution on Restructured B-Rich WB: Metastable Surface States

Munarriz, J.; Robinson, P. J.; Alexandrova, A. N. Towards a Single Chemical Model for Understanding Lanthanide Hexaborides. Angew. Chem. Int.

Guo, H.; Dickerson, C. E.; Shin, A. J.; Zhao, C.; Atallah, T. L.; Caram, J. R.; Campbell, W. C.; Alexandrova,

Li, Y. L.; Zee, C.-T.; Lin, J. B.; Basile, V. M.; Muni, M.; Flores, M. D.; Munárriz, J.; Kaner, R.

Zandkarimi, B.; Gorey, T. J.; Li, G.; Munarriz, J.; Anderson, S. L.; Alexandrova, A. N. Alloying with Sn Suppresses Sintering

Zandkarimi, B.; Alexandrova, A. N. Can Fluxionality of Subnanometer Cluster Catalysts Solely Cause Non-Arrhenius Behavior in Catalysis? J. Phys. Chem.

Hennefarth, M. R.; Alexandrova, A. N. Direct Look at the Electric Field in Ketosteroid Isomerase and Its Variants. ACS Catal.

Deng, J.; Lin, S.-C.; Fuller, J. T., III; Iñiguez, J. A.; Xiang, D.; Yang, D.; Chan, G.; Chen, H. M.;

Goronzy, D. P.; Staněk, J.; Avery, E.; Guo, H.; Bastl, Z.; Dušek, M.; Gallup, N. M.; Gün, S.; Kučeráková, M.;

Alexandrova, A. N.; Liu, Z.-P.; Schmidt, J. R.; Schneider, W. F.; Solomon, G. C. Characteristics of Impactful Computational Contributions to

Venegas, J. M.; Zhang, Z.; Agbi, T. O.; McDermott, W. P.; Alexandrova, A. N.; Hermans, I. Why Boron Nitride Is

Reilley, D. J.; Fuller, J. T., III; Nechay, M. R.; Victor, M.; Li, W.; Ruberry, J. D.; Mujika, J. I.;

Fuhr, A. S.; Alexandrova, A. N.; Sautet, P. Stoichiometry-Controllable Optical Defects in CuₓIn₂₋ₓSᵧ Quantum Dots for Energy Harvesting. J. Mater.

Zandkarimi, B.; Sun, G.; Halder, A.; Seifert, S.; Vajda, S.; Sautet, P.; Alexandrova, A. N. Interpreting the Operando XANES of

Sun, G.; Alexandrova, A. N.; Sautet, P. Structural Rearrangements of Subnanometer Cu Oxide Clusters Govern Catalytic Oxidation. ACS Catal. 2020,

Liu, G.; Poths, P.; Zhang, X.; Zhu, Z.; Marshall, M.; Blankenhorn, M.; Alexandrova, A. N.; Bowen, K. H. CO₂ Hydrogenation

Guo, H.; Sautet, P.; Alexandrova, A. N. Reagent-Triggered Isomerization of Fluxional Cluster Catalyst via Dynamic Coupling. J. Phys. Chem. Lett.

Robinson, P. J.; Munarriz, J.; Valentine, M. E.; Granmoe, A.; Drichko, N.; Chamorro, J. R.; Rosa, P. F. S.; McQueen,

Gorey, T. J.; Zandkarimi, B.; Li, G.; Baxter, E. T.; Alexandrova, A. N.; Anderson, S. L. Coking-Resistant Sub-Nano Dehydrogenation Catalysts:

Liu, J.-Y.; Gong, X.-Q.; Li, R.; Shi, H.; Cronin, S. B.; Alexandrova, A. N. (Photo)Electrocatalytic CO₂ Reduction at the Defective

Zhang, Z.; Zandkarimi, B.; Alexandrova, A. N. Ensembles of Metastable States Govern Heterogeneous Catalysis on Dynamic Interfaces. Acc. Chem. Res.

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

Li, G.; Zandkarimi, B.; Cass, A. C.; Gorey, T. J.; Allen, B. J.; Alexandrova, A. N.; Anderson, S. L. Sn-Modification

Sun, G.; Alexandrova, A. N.; Sautet, P. Pt₈ Cluster on Alumina under a Pressure of Hydrogen: Support-Dependent Reconstruction from First-Principles

Wang, S.; Chiang, N.; Guo, H.; Wattanatorn, N.; Barr, K. K.; Alexandrova, A. N.; Weiss, P. S. Photoinduced Carrier Generation

Halder, A.; Ha, M.-A.; Zhai, H.; Yang, B.; Pellin, M. J.; Seifert, S.; Alexandrova, A. N.; Vajda, S. Oxidative Dehydrogenation

Zhai, H.; Sautet, P.; Alexandrova, A. N. Global Optimization of Adsorbate Covered Supported Cluster Catalysts: The Case of Pt₇H₁₀CH₃ on

Kang, K.; Fuller, J.; Reath, A. H.; Ziller, J. W.; Alexandrova, A. N.; Yang, J. Y. Installation of Internal Electric

Axtell, J. C.; Messina, M. S.; Liu, J.-Y.; Galaktionova, D.; Schwan, L. J.; Porter, T. M.; Savage, M. D.; Wixtrom,

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.

Gorey, T. J.; Zandkarimi, B.; Li, G.; Baxter, E. T.; Alexandrova, A. N.; Anderson, S. L. Preparation of Size- and

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

Jimenez-Izal, E.; Liu, J.-Y.; Alexandrova, A. N. Germanium as Key Dopant to Boost the Catalytic Performance of Small Platinum Clusters

Reilley, D. J.; Popov, K. I.; Dokholyan, N. V.; Alexandrova, A. N. Uncovered Dynamic Coupling Resolves the Ambiguous Mechanism of

Aubry, T. J.; Axtell, J. C.; Basile, V. M.; Winchell, K. J.; Lindemuth, J. R.; Porter, T. M.; Liu, J.-Y.;

Fuller, J.; Wilson, T. R.; Eberhart, M. E.; Alexandrova, A. N. Charge Density in Enzyme Active Site as a Descriptor

Hou, B.; Shen, L.; Shi, H.; Chen, J.; Zhao, B.; Li, K.; Wang, Y.; Shen, G.; Ha, M. A.; Liu,

Fuhr, A. S.; Sautet, P.; Alexandrova, A. N. Heterogeneity in Local Chemical Bonding Explains Spectral Broadening in Quantum Dots with

Liu, J.-Y.; Gong, X.-Q.; Alexandrova, A. N. Mechanism of CO₂ Photocatalytic Reduction to Methane and Methanol on Defected Anatase TiO₂(101):

Zandkarimi, B.; Alexandrova, A. N. Dynamics of Subnanometer Pt Clusters Can Break the Scaling Relationships in Catalysis. J. Phys. Chem.

Zhang, Z.; Jimenez-Izal, E.; Hermans, I.; Alexandrova, A. N. Dynamic Phase Diagram of Catalytic Surface of Hexagonal Boron Nitride under

Dai, R.; Lai, A.; Alexandrova, A. N.; Diaconescu, P. L. Geometry Change in a Series of Zirconium Compounds during Lactide

Jimenez-Izal, E.; Zhai, H.; Liu, J.-Y.; Alexandrova, A. N. Nanoalloying MgO-Deposited Pt Clusters with Si To Control the Selectivity of

Popov, I. A.; Jimenez-Izal, E.; Alexandrova, A. N.; Boldyrev, A. I. Multicenter Bonding Effects in Oxygen Vacancy in the Bulk

Zhai, H.; Alexandrova, A. N. Local Fluxionality of Surface-Deposited Cluster Catalysts: The Case of Pt₇ on Al₂O₃. J. Phys. Chem.

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.;

Thomas, J. C.; Goronzy, D. P.; Serino, A. C.; Auluck, H. S.; Irving, O. R.; Jimenez-Izal, E.; Deirmenjian, J. M.;

Baxter, E. T.; Ha, M.-A.; Cass, A. C.; Zhai, H.; Alexandrova, A. N.; Anderson, S. L. Diborane Interactions with Pt₇/Alumina:

Robinson, P. J.; Liu, G.; Ciborowski, S.; Martinez-Martinez, C.; Chamorro, J. R.; Zhang, X.; McQueen, T. M.; Bowen, K. H.;

Alexandrova, A. N. Divide-and-Conquer Chemical Bonding Models for Materials: A Tool for Materials Design at the Electronic Level. Chem. Mater.

Dyck, O.; Kim, S.; Jimenez-Izal, E.; Alexandrova, A. N.; Kalinin, S. V.; Jesse, S. Building Structures Atom by Atom via

Ha, M.-A.; Baxter, E. T.; Cass, A. C.; Anderson, S. L.; Alexandrova, A. N. Boron Switch for Selectivity of Catalytic

Morgenstern, A.; Jaszai, M.; Eberhart, M. E.; Alexandrova, A. N. Quantified Electrostatic Preorganization in Enzymes Using the Geometry of the

Baxter, E. T.; Ha, M.-A.; Cass, A. C.; Alexandrova, A. N.; Anderson, S. L. Ethylene Dehydrogenation on Pt₄,₇,₈ Clusters on

Cui, Z.-H.; Jimenez-Izal, E.; Alexandrova, A. N. Prediction of Two-Dimensional Phase of Boron with Anisotropic Electric Conductivity. J. Phys. Chem.

Robinson, P. J.; Zhang, X.; McQueen, T.; Bowen, K. H.; Alexandrova, A. N. SmB₆⁻ Cluster Anion: Covalency Involving f Orbitals.

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

Ugalde, J. M.; Bultinck, P.; Bickelhaupt, F. M.; Alexandrova, A. N. 4th International Conference on Chemical Bonding. J. Phys. Chem.

Zhai, H.; Alexandrova, A. N. Ensemble-Average Representation of Pt Clusters in Conditions of Catalysis Accessed through GPU Accelerated Deep Neural

Jimenez-Izal, E.; Saeys, M.; Alexandrova, A. N. Metallic and Magnetic 2D Materials Containing Planar Tetracoordinated C and N. J. Phys.

Zhang, X.; Ganteför, G.; Alexandrova, A. N.; Bowen, K. Photoelectron Spectroscopic and Computational Study of the PtMgH₃,₅⁻ Cluster Anions. Phys.

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

Messina, M. S.; Axtell, J. C.; Wang, Y.; Chong, P.; Wixtrom, A. I.; Kirlikovali, K. O.; Upton, B. M.; Hunter,

Nechay, M. R.; Gallup, N. M.; Morgenstern, A.; Smith, Q. A.; Eberhart, M. E.; Alexandrova, A. N. Histone Deacetylase 8:

Robinson, P. J.; Alexandrova, A. N. Assessing the Bonding Properties of Individual Molecular Orbitals. J. Phys. Chem. A 2015, 119

Qiu, J.; Zeng, G.; Ha, M.-A.; Hou, B.; Mecklenburg, M.; Shi, H.; Alexandrova, A. N.; Cronin, S. B. Microscopic Study

Moise, G.; Gallup, N. M.; Alexandrova, A. N.; Hengge, A. C.; Johnson, S. J. Conservative Tryptophan Mutants of the Protein

Valdez, C. E.; Morgenstern, A.; Eberhart, M. E.; Alexandrova, A. N. Predictive Methods for Computational Metalloenzyme Redesign: A Test Case

Jimenez-Izal, E.; Alexandrova, A. N. σ-Aromaticity in Polyhydride Complexes of Ru, Ir, Os, and Pt. Phys. Chem. Chem. Phys. 2016,

Zhang, X.; Robinson, P. J.; Ganteför, G.; Alexandrova, A.; Bowen, K. H. Photoelectron Spectroscopic and Theoretical Study of the [HPd(η²-H₂)]⁻

Dadras, J.; Jimenez-Izal, E.; Alexandrova, A. N. Alloying Pt Sub-nano-clusters with Boron: Sintering Preventative and Coke Antagonist? ACS Catal. 2015,

Qiu, J.; Zeng, G.; Ha, M.-A.; Ge, M.; Lin, Y.; Hettick, M.; Hou, B.; Alexandrova, A. N.; Javey, A.; Cronin,

Ha, M.-A.; Alexandrova, A. N. Oxygen Vacancies of Anatase(101): Extreme Sensitivity to the Density Functional Theory Method. J. Chem. Theory

Zhai, H.; Ha, M.-A.; Alexandrova, A. N. AFFCK: Adaptive Force-Field-Assisted ab Initio Coalescence Kick Method for Global Minimum Search. J.

Nechay, M. R.; Valdez, C. E.; Alexandrova, A. N. Computational Treatment of Metalloproteins. J. Phys. Chem. B 2015, 119 (19),

Nandula, A.; Trinh, Q. T.; Saeys, M.; Alexandrova, A. N. Origin of Extraordinary Stability of Square-Planar Carbon Atoms in Surface

Dadras, J.; Shen, L.; Alexandrova, A. N. Pt–Zn Clusters on Stoichiometric MgO(100) and TiO₂(110): Dramatically Different Sintering Behavior. J. Phys.

Nedd, S.; Redler, R. L.; Proctor, E. A.; Dokholyan, N. V.; Alexandrova, A. N. Cu,Zn-Superoxide Dismutase without Zn Is Folded

Nomme, J.; Li, Z.; Gipson, R. M.; Wang, J.; Armijo, A. L.; Le, T.; Poddar, S.; Smith, T.; Santarsiero, B.

Valdez, C. E.; Smith, Q. A.; Nechay, M. R.; Alexandrova, A. N. Mysteries of Metals in Metalloenzymes. Acc. Chem. Res.

Alexandrova, A. N.; Bouchard, L.-S. Sub-Nano Clusters: The Last Frontier of Inorganic Chemistry. In Advances in Chemical Physics; Rice, S.

Ha, M.-A.; Dadras, J.; Alexandrova, A. N. Rutile-Deposited Pt–Pd Clusters: A Hypothesis Regarding the Stability at 50/50 Ratio. ACS Catal.

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

Valdez, C. E.; Gallup, N. M.; Alexandrova, A. N. Co²⁺ Acireductone Dioxygenase: Fe²⁺ Mechanism, Ni²⁺ Mechanism, or Something Else? Chem.

Shen, L.; Dadras, J.; Alexandrova, A. N. Pure and Zn-Doped Pt Clusters Go Flat and Upright on MgO(100). Phys. Chem.

Zhang, X.; Ganteför, G.; Bowen, K. H.; Alexandrova, A. N. The PtAl⁻ and PtAl₂⁻ Anions: Theoretical and Photoelectron Spectroscopic Characterization.

Zhang, X.; Liu, G.; Ganteför, G.; Bowen, K. H.; Alexandrova, A. N. PtZnH₅⁻, A σ-Aromatic Cluster. J. Phys. Chem. Lett.

Alexandrova, A. N.; Nechay, M. R.; Lydon, B. R.; Buchan, D. P.; Yeh, A. J.; Tai, M.-H.; Kostrikin, I. P.;

Alexandrova, A. N.; Huber, S. M.; Tavassoli, A. The 3rd Transatlantic Frontiers in Chemistry Symposium. Chem. Eur. J. 2013, 19

Sparta, M.; Valdez, C. E.; Alexandrova, A. N. Metal-Dependent Activity of Fe and Ni Acireductone Dioxygenases: How Two Electrons Reroute

Murphy, J. M.; Armijo, A. L.; Nomme, J.; Lee, C. H.; Smith, Q. A.; Li, Z.; Campbell, D. O.; Liao,

Zhang, J.; Alexandrova, A. N. The Golden Crown: A Single Au Atom that Boosts the CO Oxidation Catalyzed by a

Baraldi, C.; Freguglia, G.; Tinti, A.; Sparta, M.; Alexandrova, A. N.; Gamberini, M. C. IR, Raman and SERS Spectra of

Valdez, C. E.; Sparta, M.; Alexandrova, A. N. The Role of the Flexible L43–S54 Protein Loop in the CcrA Metallo-β-lactamase

Schmidt, N. W.; Lis, M.; Zhao, K.; Lai, G. H.; Alexandrova, A. N.; Tew, G. N.; Wong, G. C. L.

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,

Sparta, M.; Shirvanyants, D.; Ding, F.; Dokholyan, N. V.;* Alexandrova, A. N.* Hybrid Dynamics Simulation Engine for Metalloproteins. Biophys. J. 2012,

Valdez, C. E.; Alexandrova, A. N.* Why Urease Is a Di-Nickel Enzyme whereas the CcrA β-Lactamase Is a Di-Zinc Enzyme. J.

Kuznetsov, V. I.; Alexandrova, A. N.;* Hengge, A. C.* Metavanadate at the Active Site of the Phosphatase VHZ. J. Am. Chem.

Alexandrova, A. N.;* Nayhouse, M. J.; Huynh, M. T.; Kuo, J. L.; Melkonian, A. V.; Chavez, G.; Hernando, N. M.;

Zhang, J.;* Sergeeva, A. P.; Sparta, M.; Alexandrova, A. N.* B₁₃⁺: A Photodriven Molecular Wankel Engine. Angew. Chem., Int. Ed. 2012,

Alexandrova, A. N.* Tug of War between AO-Hybridization and Aromaticity in Dictating Structures of Li-Doped Alkali Clusters. Chem. Phys. Lett. 2012,

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

Zhang, J.; Alexandrova, A. N.* Structure, Stability, and Mobility of Small Pd Clusters on the Stoichiometric and Defective TiO₂(110) Surfaces. J.

Alexandrova, A. N.* Quantum Mechanical Insights into Biological Processes at the Electronic Level. In Computational Modeling of Biological Systems; Dokholyan,

Alexandrova, A. N.;* Jorgensen, W. L. On the Mechanism and Rate of Spontaneous Decomposition of Amino Acids. J. Phys. Chem. B

Huynh, M. T.; Alexandrova, A. N.* Persistent Covalency and Planarity in the BₙAl₆₋ₙ²⁻ and LiBₙAl₆₋ₙ⁻ (n = 0–6) Cluster Ions. J.

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.

Alexandrova, A. N.;* Boldyrev, A. I.; Li, X.; Sarkas, H. W.; Hendricks, J. H.; Arnold, S. T.; Bowen, K. H.

Alexandrova, A. N.* H·(H₂O)ₙ Clusters: Microsolvation of the Hydrogen Atom via Molecular ab Initio Gradient Embedded Genetic Algorithm (GEGA). J. Phys.

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

Bopp, J. C.; Alexandrova, A. N.; Elliott, B. M.; Herden, T.; Johnson, M. A. Vibrational Predissociation Spectra of the Oₙ⁻,

Alexandrova, A. N.;* Jorgensen, W. L. Origin of the Activity Drop with the E50D Variant of Catalytic Antibody 34E4 for

Alexandrova, A. N.; Röthlisberger, D.; Baker, D.; Jorgensen, W. L. Catalytic Mechanism and Performance of Computationally Designed Enzymes for Kemp

Jorgensen, W. L.; Jensen, K. P.; Alexandrova, A. N. Polarization Effects for Hydrogen-Bonded Complexes of Substituted Phenols with Water and

Alexandrova, A. N.; Jorgensen, W. L. Why Urea Eliminates Ammonia Rather than Hydrolyzes in Aqueous Solution. J. Phys. Chem. B 2007,

Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H.-J.; Wang, L.-S. All-Boron Aromatic Clusters as Potential New Inorganic Ligands and Building

Zubarev, D. Y.; Alexandrova, A. N.; Boldyrev, A. I.; Cui, L.-F.; Li, X.; Wang, L.-S. On the Structure and Chemical

Alexandrova, A. N.; Koyle, E.; Boldyrev, A. I. Theoretical Study of Hydrogenation of the Doubly Aromatic B₇⁻ Cluster. J. Mol.

Alexandrova, A. N.; Boldyrev, A. I. Search for the Lix0/+1/-1 (n = 5–7) Lowest-Energy Structures Using the ab Initio Gradient Embedded Genetic

Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H.-J.; Wang, L.-S. Photoelectron Spectroscopy and ab Initio Study of the Doubly Antiaromatic

Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H.-J.; Wang, L.-S. Cu₃C₄⁻: A New Sandwich Molecule with Two Revolving C₂²⁻ Units.

Alexandrova, A. N.; Boldyrev, A. I.; Fu, Y.-J.; Yang, X.; Wang, X.-B.; Wang, L.-S. Structure of the NaₓClₓ₊₁⁻ (x =

Alexandrova, A. N.; Zhai, H.-J.; Wang, L.-S.; Boldyrev, A. I. Molecular Wheel B₈²⁻ as a New Inorganic Ligand. Photoelectron Spectroscopy

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

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

Zhai, H.-J.; Alexandrova, A. N.; Birch, K. A.; Boldyrev, A. I.; Wang, L.-S. Hepta- and Octacoordinate Boron in Molecular Wheels

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

Alexandrova, A. N.; Birch, K. A.; Boldyrev, A. I. Flattening the B₆H₆²⁻ Octahedron. Ab Initio Prediction of a New Family

Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H.-J.; Wang, L.-S.; Steiner, E.; Fowler, P. W. Structure and Bonding in B₆⁻

Elliott, B. M.; Alexandrova, A. N.; Boldyrev, A. I. Hydrogen Trioxide Anion: A Possible Atmospheric Species. J. Phys. Chem. A

Alexandrova, A. N.; Boldyrev, A. I. σ-Aromaticity and σ-Antiaromaticity in Alkali Metal and Alkaline Earth Metal Small Clusters. J. Phys.

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