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241. Eberhart, M. E.; Alexandrova, A. N.; Ajmera, P.; Bím, D.; Chaturvedi, S.; Vargas, S.; Wilson, T. Theory of Local Fields in Proteins and Enzymes. 2024, submitted.
240. Vargas, S.; Chaturvedi, S.; Alexandrova, A. N. Machine-learning prediction of protein function from the portrait of its intramolecular electric field. 2024, submitted.
239. Biswas, S.; Cokas, J.; Paul, D.; Dias, N.; Finn, M. T.; Hudak, B. M.; Epshteyn, A.; Alexandrova, A. N.; Ahmed, M.; Kaiser, R. I. Unconventional Low Temperature Decomposition of a Saturated Hydrocarbon over Atomically-Dispersed Titanium-Aluminum-Boron Catalyst. 2024, submitted.
238. Eberhart, M. E.; Wilson, T. R.; Jones, T.; Alexandrova, A. N. Electric fields imbue enzyme reactivity by aligning active site fragment orbitals. 2024, submitted.
237. Lavroff, R. H.; Kats, D.; Maschio, L.; Bogdanov, N.; Alavi, A.; Alexandrova, A. N.; Usvyat, D. Aperiodic fragments in periodic solids: Eliminating the need for supercells and background charges in electronic structure calculations of defects. 2024, submitted.
236. Weng, G.; Alexandrova, A. N. Emergence of Band inversion in the Nanomdomain and Relaxation Effects on the Surface States of Bi2Se3 Topological Insulator Family. 2024, submitted.
235. Li, B. Y.; Duong, T.; Neuhauser, D.; Alexandrova, A. N.; Caram, J. R. Simple Algorithm for Converting Random Number Generator Outputs to Universal Distributions to Aid Teaching and Research in Modern Physical Chemistry. 2024, submitted.
234. Kareem, H.; Lee, Y.; Saqib, M.; Tran, D.; Alexandrova, A. N.; Wachsman, E.; Baker, D. High Performance PtNi Nanowire Catalysts as Cathode Surface Modifiers for Suppressing Cation Segregation in Low Temperature Solid Oxide Fuel Cells. 2024, submitted.
233. Li, G.; Morgan, H. W. T.; Fuchs, A. T.; Chiu, S.; Poths, P.; Zhang, Z.; Alexandrova, A. N.; Anderson, S. L. Size-dependent effects of Ge addition on the coking and sintering tendency of PtnGex/alumina (n=4,7,11) model catalysts. 2024, submitted.
232. Wan, C.; Zhang, Z.; Wang, S.; Sun, Q.; Liu, E.; Pu, H.; Zhang, A.; Chen, Z.; Shah, A. H.; Alexandrova, A. N.; Jia, Q.; Huang, Y.; Duan, X. Reorganizing Pt surface water structure for highly efficient alkaline hydrogen oxidation reaction. 2024, submitted.
231. Elwell, R.; Schneider, C.; Jeet, J.; Terhune, J. E. S.; Morgan, H. W. T.; Alexandrova, A. N.; Tan, H. B. T.; Derevianko, A.; Hudson, E. R. Laser excitation of the 229Th nuclear isomeric transition in a solid-state host. 2024, Phys. Rev. Lett., accepted. PRL Editors' Suggestion.
230. Zhang, Z.; Gee, W.; Sautet, P; Alexandrova, A. N. H and CO Co-induced Surface Roughening on Cu in CO2 Electroreduction Conditions. 2024, J. Am. Chem. Soc., 146, 16119-16127. Download
229. Chaturvedi, S. S.; Vargas, S.; Ajmera, P.; Alexandrova, A. N. Directed Evolution of Protoglobin Optimizes the Enzyme Electric Field. 2024, J. Am. Chem. Soc., accepted. Download
228. Khvorost, T.; Wojcik, P.; Chang, C.; Calvillo, M.; Dickerson, C. E.; Krylov, A. I.; Alexandrova, A. N. Dual optical cycling centers mounted on an organic scaffold. 2024, J. Phys. Chem. Lett., i15, 5665-5673. Download
227. Vargas, S.; Gee, W.; Alexandrova, A. N. High-throughput Quantum Theory of Atoms in Molecules (QTAIM) for Geometric Deep Learning of Molecular and Reaction Properties. 2024, Digital Discovery, DOI: 10.1039/D4DD00057A. Download
226. Shin, A. J.; Zhao, C.; Shen, Y.; Dickerson, C. E.; Li, B.; Bím, D.; Alson, L. K.; Atallah, T. L.; Alexandrova, A. .; Diaconescu, P. L.; Campbell, W. C.; Caram, J. Toward liquid cell quantum sensing: Ytterbium complexes with ultra-narrow absorption. 2024, Science, accepted. ChemRxiv
225. Green, J.; Emmanouilidou, E.; Morgan, H. W. T.; Laderer, W. T.; Hu, C.; Loera, J.; Alexandrova, A. N.; Ni, N. Fermiology and transport properties of the candidate topological crystalline insulator SrAg4Sb2. 2024, Pys. Rev. Mater., 8, 054205. PRM Editors' Suggestion Download
224. Choi, J.; Chiu, S.; Banerjee, A.; Sacci, R. L.; Veith, G. M.; Stieber, C.; Hahn, C.; Alexandrova, A. N.; Morales-Guio, C. G.; Direct Electrochemical Reduction of Ammonium Carbamate on Transition Metal Surfaces: Finding Activity and Stability Descriptors beyond those for CO2 Reduction. 2024, submitted.
223. Weng, G.; Laderer, W.; Alexandrova, A. N. Understanding the Adiabatic Evolution of Surface States in Tetradymite Topological Insulators under Electrochemical Conditions. 2024, J. Phys. Chem. Lett., 15, 2732-2739. Download
222. Urwin, D. J.; Tran, E.; Alexandrova, A. N. Relative Genotoxicity of Polycyclic Aromatic Hydrocarbons via Free Energy Perturbation Approaches. 2024, Proc. Natl. Acad. Sci., accepted
221. Cheng, D.; Nguyen, K.-L. C.; Sumaria, V.; Wei Z.; Zhang, Z.; Gee, W.; Li, Y.; Morales-Guio, C. G.; Heyde, M.; Roldan Cuenya, B.; Alexandrova, A. N.; Sautet, P. Structure Sensitivity and Catalyst Restructuring for CO2 Electro-reduction on Copper. 2024, submitted.
220. Akopov, G.; Hu, S.; Shumilov, K.; Hamilton, S.; Pangilinan, L.; Mehmedović, Z.; Yin, H.; Robinson, P. J.; Roh, I.; Kavner, A.; Alexandrova, A. N.; Tolbert, S.; Kaner, R. Hardening in Tungsten Tetraboride with the Addition of Carbon, Zirconium and Silicon: Intrinsic vs Extrinsic Effects. 2024, Chem. Mater., 36, 3233-3245. Download
219. 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. 2024, submitted.
218. Salcedo, A.; Alexandrova, A. N.; Loffreda, D.; Michel, C. The Role of Oxidizing Conditions in the Dispersion of Supported Platinum Nanoparticles Explored by Ab Initio Modeling. 2024, J. Phys. Chem. C, 128, 3805-3814. Download
217. Qie, B.; Wang, Z.; Jiang, J.; Zhang, Z.; Jacobse, P.; Lu, J.; Li, X.; Liu, F.; Alexandrova, A. N.; Louie, S.; Crommie, M.; Fischer, F. Synthesis and Characterization of Low Dimensional N-Heterocyclic Carbene Lattices. 2024, Science, 384, 6698. Download
216. Poths, P.; Vargas, S.; Sautet, P.; Alexandrova, A. N. Thermodynamic equilibrium versus kinetic trapping: thermalization of cluster catalyst ensembles can extend beyond reaction timescales. 2024, ACS Catal., 14, 5403-5415. Download
215. Zhu, G.-Z.; Lao, G.; Dickerson, C. E.; Caram, J. R.; Campbell, W. C.; Alexandrova, A. N. Hudson, E. R. Extending the Large Molecule Limit: The Role of Fermi Resonance in Developing a Quantum Functional Group. 2024, J. Phys. Chem. Lett., 15, 590-597. Dowload
214. Cheng, D.; Alexandrova, A. N.; Sautet, P. H-induced restructuring on Cu(111) triggers CO electro-reduction in acidic electrolyte. 2024, J. Phys. Chem. Lett., 15, 1056-1061. Download
213. Lavroff, R. H.; Munarriz, J.; Dickerson, C. E.; Munoz, F.; Alexandrova, A. N. Chemical Bonding Dictates Drastic Critical Temperature Difference in Two Seemingly Identical Superconductors. 2024, Proc. Natl. Acad. Sci. USA, 121, e2316101121. Download
212. Cabezas-Escares, J.; Barrera, N. F.; Lavroff, R. H.; Alexandrova, A. N. Cardenas, C.; Munoz, F. Electronic Structure and Vibrational Stability of Copper-substituted Lead Apatite (LK-99). 2024, Phys. Rev. B, 109, 144515. Download
211. Shah, A. H.; Zhang, Z.; Wan, C.; Wang, S.; Wang, L.; Alexandrova, A. N.; Huang, Y.; Duan, X. The platinum-surface water orientation dictates hydrogen evolution reaction kinetics in alkaline media. 2024, J. Am. Chem. Soc., 146, 9623-9630. Download
210. White, K. E.; Avery, E. M.; Cummings, E.; Hong, X.; Langecker, J.; Vetushka, A.; Dusek, M.; Machacek, J.; Visnak, J.; Endres, J.; Bastl, Z.; Mete, E.; Alexandrova, A. N.; Base, T.; Weiss, P.S. Competing Intermolecular and Molecule-Surface Interactions: Dipole-Dipole Driven Patterns in Mixed Carborane Self-Assembled Monolayers. 2024, Chem. Mater., 36, 2085-2095. Download.
209. Li, B. Y.; Dickerson, C. E.; Shin, A. J.; Zhao, C.; Shen, Y.; He, Y.; Diaconescu, P. L.; Alexandrova, A. N.; Caram, J. R. Elucidating Ultranarrow 2F7/2 to 2F5/2 Absorption in Ytterbium(III) Complexes. 2024, Chem. Sci., accepted.
208. Dickerson, C. E.; Alexandrova, A. N.; Narang, P.; Philbin, J. P. Single molecule superradiance for optical cycling. 2024, submitted.
207. Roshandel, H.; Vargas, S.; Lai, A.; Alexandrova, A. N.; Diaconescu, P. L. Prediction of Reaction Orthogonality using Machine Learning. 2024, submitted.
206. Zelevinski, T.; Izmaylov, A. F.; Alexandrova, A. N. Physical Chemistry of Quantum Information Science. J. Phys. Chem. A 2023, 127, 10357-10359.
205. Alexandrova, A. N.; Biteen, J. S.; Coriani, S.; Geiger, F. M.; Gewirth, A. A.; Goward, G. R.; Guo, H.; Huang, L.; Li, J.-F.; Liedl, T.; Link, S.; Liu, Z.-P.; Maiti, S.; Orr-Ewing, S. J.; Osborn, D. L.; Pfaendtner, J.; Roux, B.; Schmid, F.; Schmidt, J. R.; Schneider, W. L.; Slipchenko, L. V.; Solomon, G. C.; van Bokhoven, J. A.; Van Speybroeck, V.; Ye, S.; Crawford, T. D.; Zanni, M. T.; Hartland, G. V.; Shea, J. E. Early-Career and Emerging Researchers in Physical Chemistry Volume 2. J. Phys. Chem. B 2023, 127, 9211-9214.
204. Morgan, H. W. T.; Laderer, W.; Alexandrova, A. N. δ-bonding and spin-orbit coupling make SrAg4Sb2 a topological insulator. 2023, Chem. Eur. J., DOI: 10.1002/chem.202303679.
203. Kumari, S.; Alexandrova, A. N.; Sautet, P. Nature of Zirconia on Copper Inverse Catalyst under CO2 Hydrogenation Conditions. 2023, J. Am. Chem. Soc., 145, 26350-26362. Download.
202. Cendejas, M. C.; Mellone, O. A. P.; Kurumbail, U.; Zhang, Z.; Jansen, J. H.; Ibrahim, F.; Dong, S.; Vinson, J.; Alexandrova, A. N.; Sokaras, D.; Bare, S. R.; Hermans, I. Tracking Active Phase Behavior on Boron Nitride during the Oxidative Dehydrogenation of Propane Using Operando X-Ray Raman Spectroscopy. 2023, J. Am. Chem. Soc., 145, 25686-25694. Download.
201. Chaturvedi, S. S.; Bim, D.; Christov, C. Z.; Alexandrova, A. N. From Random to Rational: Improving Enzyme Design through Electric Fields, Second Coordination Sphere Interactions, and Conformational Dynamics. 2023, Chem. Sci., 14, 10997-11011. Download.
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200. Sun, Q.; Dickerson, C. E.; Dai, J.; Pope, I.; Cheng, L.; Neuhauser, D.; Alexandrova, A. N.; Mitra, D.; Zelevinsky, T. Probing the limits of optical cycling in a predissociative diatomic molecule. 2023, Phys. Rev. Res., 5, 043070. Download.
199. Yu, Y.; Koh, H.; Zhang, Z.; Yang, Z.; Alexandrova, A. N.; Stach, E. A.; Xie, J. Kinetic Pathways of Fast Lithium Transport in Solid Electrolyte Interphases with Discrete Inorganic Components. 2023, Energy & Environ. Sci., 16, 5904-5915. Dowload.
198. Zhang, Z.; Hermans, I.; Alexandrova, A. N. Off-stoichiometric Restructuring and Sliding Dynamics of Hexagonal Boron Nitride Edges in Conditions of Oxidative Dehydrogenation of Propane. 2023, J. Am. Chem. Soc., 145, 17265-17273. Download.
197. Fuller, J. T.; Barnes, S.; Sadun, L.; Ajmera, P.; Alexandrova, A. N.; Sadun, A. Coenzyme Q10 trapping in mitochondrial Complex I underlies Leber's Hereditary Optic Neuropathy. 2023, Proc. Natl. Acad. Sci., 120, e2304884120. Download.
196. Nguen, H. M.; Morgan, H. W. T.; Chantarojsiri, T.; Kerr, T. A.; Yang, J. Y.; Alexandrova, A. N.; Leonard, N. G. Charge and Solvent Effects on the Redox Behavior of Vanadyl Salen-Crown Complexes. 2023, J. Phys. Chem. A, DOI: 10.1021/acs.jpca.3c00827. Download
195. Lavroff, R. H.; Wang, J.; White, M. G.; Sautet, P.; Alexandrova, A. N. Mechanism of Stoichiometrically Governed Titanium Oxide Brownian Tree Formation on Stepped Au(111). 2023, J. Phys. Chem. C, 127, 8030-8040. Download
194. Zhang, Z.; Masubuchi, T.; Sautet, P.; Anderson, S. L.; Alexandrova, A. N. Hydrogen Evolution on FTO-Supported Ptn Clusters: Ensemble of Hydride States Governs the Size Dependent Reactivity. 2023, Angew. Chem. Int. Ed., 62, e2-2218210. Download, ChemRxiv
193. Kumari, S.; Masubuchi, T.; White, H.; Alexandrova, A. N.; Anderson, S. L.; Sautet, P. Electrocatalytic hydrogen evolution at full atomic utilization over ITO-supported sub-nano Ptn clusters: High, size-dependent activity controlled by fluxional Pt hydride species. 2023, J. Am. Chem. Soc., 145, 5834-5845. Download, ChemRxiv
192. Morgan, H. W. T.; Alexandrova, A. N. Structures of LaH10, EuH9, and UH8 superhydrides rationalized by electron counting and Jahn-Teller distortions in a covalent cluster model. 2023, Chem. Sci., 14, 6679-6687. Download
191. Wan, C.; Zhang, Z.; Dong, J.; Xu, M.; Pu, H.; Baumann, D.; Lin, Z.; Wang, S.; Huang, J.; Shah, A. H.; Pan, X.; Hu, T.; Alexandrova, A. N.; Huang, Y.; Duan, X. Amorphous nickel hydroxide shell tailors local chemical environment on platinum surface for alkaline hydrogen evolution reactio. 2023, Nature Mater., DOI: 10.1038/s41563-023-01584-3. Download
190. Cheng, D.; Wei, Z.; Zhang, Z.; Broekmann, P.; Alexandrova, A. N.; Sautet, P. Restructuring and activation of Cu (111) under electrocatalytic reduction conditions. 2023, Angew. Chem. Int. Ed., 62, e202218575. Download
189. Poths, P.; Zandkarimi, B.; Alexandrova, A. N.; Jiminez-Izal, E. Pt:Ge ratio as a lever of activity and selectivity control of supported PtGe clusters in thermal dehydrogenation. 2023, ChemCatChem, 15, e202201533. Download, ChemRxiv
188. Poths, P.; Morgan, H. W. T.; Li, G.; Fuchs, A.; Anderson, S. L.; Alexandrova, A. N. Promoter-Poison Partnership Protects Platinum Performance in Coked Cluster Catalysts. 2023, J. Phys. Chem. C, 127, 5376-5384. Download, ChemRxiv
187. Halder, A.; Warburton, R. E.; Sun, G.; Cheng, L.; Assary, R. S.; Seifert, S.; Homer, M.; Greeley, J.; Alexandrova, A. N.; Sautet, P.; Curtiss, L. A.; Vajda, S. Direct conversion of propane to propylene oxide using supported subnanometer Cu clusters. 2023, submitted.
186. Zito, A. M.; Clarke, L. E.; Barlow, J.; Bím, D.; Zhang, Z.; Ripley, K.; Li, C.; Kummeth, A.; Leonard, M. E.; Alexandrova, A N.;
Brushett, F.; Jenny Y. Yang, J. Y. Electrochemical Carbon Dioxide Capture and Concentration. 2023, Chem. Rev., DOI: 10.1021/acs.chemrev.2c00681. Download
185. Eberhart, M. E.; Wilson, T. R.; Johnston, N.; Alexandrova, A. N. Geometry of charge density as a reporter on the
role of protein scaffold in enzymatic catalysis:
electrostatic preorganization and beyond. 2023, J. Chem. Theor. Comput., 19, 694-704. Download, Front cover article.
184. Poths, P.; Hong, Z.; Li, G.; Anderson, S. L.; Alexandrova, A. N. "Magic" sinter-resistant cluster sizes of Ptn Supported on Alumina. 2022, J. Phys. Chem. Lett. 13, 11044-11050. Download, ChemRxiv
183. Lao, G.; Zhu, G.-Z.; Dickerson, C. E.; Augenbraun, B. L.; Alexandrova, A. N.; Caram, J. R.; Hudson, E. R.; Campbell, W. C. Laser spectroscopy of aromatic molecules with optical cycling centers: strontium (I) monophenoxides. 2022, J. Phys. Chem. Lett. 13, 11029-11035. Download, ArXiv
182. Dickerson, C. E.; Chang, C.; Guo, H.; Alexandrova, A. N. Fully saturated hydrocarbons as hosts of optical cycling centers. 2022, J. Phys. Chem. A 126, 9644-9650. Download, Special Issue - Physical Chemistry of Quantum Information Science. ArXiv
181. Morgan, H. W. T.; Alexandrova, A. N. Electron Counting and High-Pressure Phase Transformations in Metal Hexaborides. 2022, Inorg. Chem., 61, 18701-18709. Download. ArXiv
180. Munarriz, J.; Zhang, Z.; Sautet, P.; Alexandrova, A. N. Graphite-supported Ptn Cluster Electrocatalysts: Major Change of Active Sites as a Function of the Applied Potential. 2022, ACS Catal., 12, 14517-14526. Download. ArXiv
179. Zito, A. M.; Bím, D.; Vargas, S.; Alexandrova, A. N.;Yang, J. Y. Computational and Experimental Design of Quinones for Electrochemical CO2 Capture and Concentration. 2022, ACS Sus. Chem. Eng., 10, 11387-11395. Download
178. Zhang, Z.; Wei, Z.; Sautet, P.; Alexandrova, A. N. Hydrogen-Induced Restructuring of a Cu(100) Electrode in Electroreduction Conditions. 2022, J. Am. Chem. Soc., 144, 19284-19293. Download. ChemRxiv
177. Wilson, T. R.; Morgenstern, A.; Alexandrova, A. N.; Eberhart, M. E. Bond bundle analysis of ketosteroid isomerase. 2022, J. Phys. Chem. B. 126, 9443-9456. Front journal cover article. Download. Chemrxiv
176. Ramey, G.; Vargas, S.; De Alwis, D.; Alexandrova, A. N.; Distefano III, J.; Bloomingdale, P. An Artificial Intelligence Framework for Optimal Drug Design. 2022, bioRxiv.
175. Barlow, J. M.; Clarke, L.; Zhang, Z.; Bím, D.; Ripley, K.; Zito, A.; Brushett, F.; Alexandrova, A. N.; Yang, J. Y. Molecular Design of Redox Carriers for Electrochemical CO2 Capture and Concentration. 2022, Chem. Soc. Rev., 51, 8415-8433. Download, ChemRxiv
174. Lavroff, R. H.; Morgan, H. W. T.; Zhang, Z.; Poths, P.; Alexandrova, A. N. Ensemble representation of catalytic interfaces: soloists, orchestras, and everything in-between. 2022, Chem. Sci., DOI: 10.1039/D2SC01367C. Download, ChemRxiv
173. Shah, A. H.; Zhang, Z.; Huang, Z.; Wang, S.; Zhong, G.; Wan, G.; Alexandrova, A. N.; Huang, Y.; Duan, X. Unriddling the role of alkali metal cations and Pt-surface hydroxide in alkaline hydrogen evolution reaction. 2022, Nature Catal., 5, 923-933. Download
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172. Mitra, D.; Lasner, Z.; Zhu, G.-Z.; Dickerson, C. E.; Augenbraun, B. L.; Alexandrova, A. N.; Campbell, W. C.; Caram, J. R.; Hudson, E. R.; Doyle, J. M. Pathway Towards Optical Cycling and Laser Cooling of Functionalized Arenes. 2022, J. Phys. Chem. Lett., 13, 7029-7035. Download, ArXiv
171. Zhu, G.-Z.; Augenbraun, B. L.; Dickerson, C. E.; Frim, M.; Lao, G.; Lasner, Z.; Mitra, D.; Alexandrova, A. N.; Campbell, W. C.; Caram, J. R.; Doyle, J. M.; Hudson, E. R. Functionalizing Aromatic Compounds with Optical Cycling Centers. 2022, Nature Chem., 14, 995-999. Download, ArXiv
170. Poths, P.; Alexandrova, A. N. Theoretical perspective on operando spectroscopy of fluxional nano-catalysts. 2022, J. Phys. Chem. Lett., 13, 4321-4334. Download
169. Zhang, Z.; Kummeth, A. L.; Yang, J. Y.; Alexandrova, A. N. Inverse Molecular Design of Alkoxides and Phenoxides
for Aqueous Direct Air Capture of CO2. 2022, Proc. Natl. Acad. Sci., 119, e2123496119. Download, Chemrxiv
168. Zhang, Z.; Zandkarimi, B.; Munarriz, J.; Dickerson, C. E.; Alexandrova, A. N. Fluxionality of Subnano Clusters Reshapes the Activity Volcano of Electrocatalysis. 2022, ChemCatChem, special issue Catalysts and Reactors under Dynamic Conditions for Energy Storage and Conversion, DOI: 10.1002/cctc.202200345 Download, Chemrxiv
167. Singh, S.; Romero, A. H.; Mella, J. D.; Eremeev, V. Munoz, E.; Alexandrova, A. N.; Rabe, K. M.; Vanderbilt, D; Munoz, F. High-temperature phonon-mediated superconductivity in monolayer Mg2B4C2. 2022, npj Quantum Materials, 37. Download arXiv
166. Hassan, I.; Fuller, J. T.; Dippon, V.; Ta, A.; Danneman, M.; McNaughton, B.; Alexandrova, A. N.; Rovis, T. Improved Rh(III)-Catalysis by Through-Space Interactions via the Secondary Coordination Sphere of an Artificial Metalloenzyme. 2022, Chem. Sci., 13, 9220-9224. Download
165. Xian, W.; Hennefarth, M. R.; Lee, M. W.; Do, T.; Lee, E. Y.; Alexandrova, A. N.; Wong, G. C. L. Histidine Mediated Ion Specific Effects Enable Salt Tolerance of a Pore Forming Marine Antimicrobial Peptide. 2022, Angew. Chem. Int. Ed., DOI: 10.1002/anie.202108501. Download
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164. Li, G.; Poths, P.; Morgan, H. W. T.; Masubuchi, T.; Alexandrova, A. N.; Anderson, S. L. Got Coke? Self-Limiting Poisoning Makes an Ultra Stable and Selective Sub-nano Cluster Catalyst. 2022, ACS Catalysis, 13, 1533-1544. Download
163. Guo, H.; Poths, P.; Sautet, P.; Alexandrova, A. N. Oxidation Dynamics of Supported Catalytic Cu Clusters: Coupling to Fluxionality. 2022, ACS Catalysis, 12, 818-827. Download
162. Poths, P.; Sun, G.; Sautet, P.; Alexandrova, A. N. Interpreting operando XANES of supported Cu and CuPd clusters in conditions of oxidative dehydrogenation of propane: dynamic changes in composition and size. 2022, J. Phys. Chem. C, 126, 1972–1981. Download
161. Bím, D.; Navráti, M.; Gutten, O.; Konvalinka, J.; Kutil, Z.; Navráti, V.; Alexandrova A. N.; Barinka, C.; Rulisek, L. Predictii
ng Effects of Site-Directed Mutagenesis on Enzyme Kinetics by QM/MM and QM Calculations: A Case of Glutamate Carboxypeptidase II. 2022, J. Phys. Chem. B, 126, 132-143. Download
160. Hennefarth, M. R.; Alexandrova, A. N. Advances in Optimizing Enzyme Electrostatic Preorganization. 2022, Curr. Opin. Struct. Biol., 72, 1-8. Download
159. Ortiz, J. V.; Alexandrova, A. N.; Simons, J. Tribute to Alexander I. Boldyrev. 2021 J. Phys. Chem. A, 125, 9261-9263. View Alexander I. Boldyrev Festschrift
158. Wilson, T. R.; Alexandrova, A. N.; Eberhart, M. E. Electron Density Geometry and the Quantum Theory of Atoms in Molecules. 2021, J. Phys. Chem. A, 125, 10622-10631. Download
157. Lavroff, R. H.; Pennington, D. L.; Hua, A. S.; Li, B. Y.; Williams, J. A.; Alexandrova, A. N. Recent Innovations in Solid-State and Molecular Qubits for Quantum Information Applications. 2021 J. Phys. Chem. Lett. 12, 10742-10745 (printed also in JPC A/B/C), Introduction to ACS Virtual Issue. Download.
156. Alexandrova, A. N.; Hartland, G. V. Revising Manuscripts: Trying to Make Everyone Happy. 2021, J. Phys. Chem. A/B/C, DOI: 10.1021/acs.jpca.1c07066, 10.1021/acs.jpcb.1c07067, 10.1021/acs.jpcc.1c07068.
155. Alexandrova, A. N.; Hartland, G. V. The Art of Reviewing Manuscripts. Viewpoint. 2021, J. Phys. Chem. A/B/C, DOI: 10.1021/acs.jpca.1c06146, 10.1021/acs.jpcb.1c06147, 10.1021/acs.jpcc.1c06148.
154. Alexandrova, A. N.; Hartland, G. V. Suggesting Reviewers to Improve Your Manuscript. Viewpoint. 2021, J. Phys. Chem. A/B/C, DOI: 10.1021/acs.jpca.1c05521, 10.1021/acs.jpcb.1c05522, 10.1021/acs.jpcc.1c05523.
153. Reilley, D. J.; Arraf, Z.; Alexandrova, A. N. Contrasting Effects of Inhibitors Li+ and Be2+ on Catalytic Cycle of Glycogen Synthase Kinase-3β. 2021 J. Phys. Chem. B.,125, 9480-9489. Download
152. Bím, D.; Alexandrova, A. N. Electrostatic Regulation of Blue Copper Sites. 2021, Chem. Sci.,12, 11406-11413. Download
151. Deng, J.; Lin, S-.C.; Fuller, J. T.; Zandkarimi, B.; Chen, H. M.; Alexandrova, A. N.; Liu, C. Electrocatalytic Methane Functionalization with d0 Early Transition Metals at Ambient Condition. 2021, Angew. Chem. Int. Ed., https://doi.org/10.1002/anie.202107720, Very Important Paper. Download
150. Vargas, S.; Hennefarth, M. R.; Liu, Z.; Alexandrova, A. N. Machine Learning to Predict Reaction Barriers from the Reactant State Electron Density. 2021, J. Chem. Theor. Comput., 17, 6203-6213. Download
149. Dickerson, C. E.; Guo, H.; Zhu, G.; Hudson, E. R.; Caram, J. R.; Campbell, W. C.; Alexandrova, A. N. Optical Cycling Functionalization of Arenes, 2021, J. Phys. Chem. Lett., 12, 3989-3995. Download
148. Shumilov, K. D.; Mehmedovic, Z.; Yin, H.; Poths, P.; Nuryyeva, S.; Liepuoniute, I.; Jang, C.; Alexandrova, A. N. Understanding hardness of doped WB4.2. 2021, J. Phys. Chem. C, 125, 9486-9496. Download
147. Urwin, D. J.; Alexandrova, A. N. Regularization of Least Squares Problems in CHARMM Parameter Optimization by Truncated Singular Value Decompositions. 2021,
J. Chem. Phys., 154, 184101. Download
146. Reilley, D. J.; Wang, J.; Dokholyan, N. V.; Alexandrova, A. N. Titr-DMD - A Rapid, Coarse-Grained Quasi-All-Atom Constant pH Molecular Dynamics Framework. 2021, J. Chem. Theor. Comput., 17, 4538-4549. Download
145. Mehta, R.; Rivera, D. D.; Reilley, D. J.; Thomas, P. W.; Hinojosa, A.; Tan, D.; Stewart, A. C.; Crowder, M. W.; Alexandrova, A. N.; Fast, W.; Que E. L. Visualizing the dynamic metallation state of NDM-1 in bacteria using a reversible fluorescent probe. 2021, J. Am. Chem. Soc., 143, 8314-8323. Download
144. Bím, D.; Alexandrova, A. N. Local Electric Fields as a Natural Switch of Heme-Iron Protein Reactivity. 2021 ACS Catal.,11, 6534-6546. Download, ChemRxiv
143. Hennefarth, M. R.; Alexandrova, A. N. Heterogeneous Intramolecular Electric Field as a Descriptor of Diels-Alder Reactivity. 2021, J. Phys. Chem. A, 125, 1289-1298. Dowload, ChemRxiv
142. Dickerson, C. E.; Guo, H.; Shin, A. J.; Augenbraun, B. L.; Caram, J. R.; Campbell, W. C.; Alexandrova, A. N. Franck-Condon tuning of optical cycling centers by organic functionalization. 2021, Phys. Rev. Lett., 126, 123002. Download, arXiv:2010.04207
141. Zandkarimi, B.; Poths, P.; Alexandrova, A. N. When Fluxionality Beats Size Selection: Acceleration of Ostwald Ripening of Sub-Nano Clusters. 2021, Angew. Chem. Int. Ed., 60, 11973-11982. Download
140. Sun, G.; Fuller, J. T.; Alexandrova, A. N.; Sautet, P. Reaction induced catalyst restructuring as a major player for methane dissociaiton on alumina supported Pt clusters. 2021, ACS Catal., 11, 1877-1885. Download
139. Guo, H.; Dickerson, C. E.; Shin, A. J.; Zhao, C.; Atallah, T. L.; Caram, J. R.; Campbell, W. C.; Alexandrova, A. N. Surface Chemical Trapping of Optical Cycling Centers. 2021, Phys. Chem. Chem. Phys., 23, 211-218. Special Issue on Quantum Computing and Quantum Information Storage, Download.
138. Zhang, Z.; Cui, Z.; Jimenez-Izal, E.; Sautet, P.; Alexandrova, A. N. Hydrogen Evolution on Restructured B-rich WB: Metastable Surface States and Isolated Active Sites. 2020, ACS Catal., 10, 13867-13877. Download
137. Li, Y. L.; Zee, C.-T.; Lin, J. B.; Basile, V. M.; Muni, M.; Flores, M. D.; Munarriz, J.; Kaner, R. B.; Alexandrova, A. N.; Houk, K. N.; Tolbert, S. H.; Rubin, Y. Fjord-edge Graphene Nanoribbons with Site-Specific Nitrogen Substitution. 2020, J. Am. Chem. Soc., 142, 18093-18102. Download.
136. Hennefarth, M. R.; Alexandrova, A. N. Direct Look at the Electric Field in Ketosteroid Isomerase and its Variants. 2020, ACS Catal., 10, 9915-9924, Download.
135. Zandkarimi, B.; Gorey, T. J.; Li, G.; Munarriz, J.; Anderson, S. L.; Alexandrova, A. N. Alloying with Sn Suppresses Sintering of Size-Selected Sub-Nano Pt Clusters on SiO2 with and without Adsorbates. 2020, Chem. Mater., 32, 8595-8605. Dowload.
134. Munarriz, J.; Robinson, P. J.; Alexandrova, A. N. Towards a Single Chemical Model to Understand Lanthanide Hexaborides. 2020, Angew. Chem. Int. Ed., 59, 22684-22689. Download
133. Alexandrova, A. N.; Liu, Z.-P.; Schmidt, J. R.; Schneider, W. F.; Solomon, G. Characteristics of Impactful Computational Contributions to The Journal of Physical Chemistry C, 2020, 124, 13509-13510. Editorial. Download
132. Zandkarimi, B.; Alexandrova, A. N. Can Fluxionality of Subnanometer Cluster Catalysts Solely Cause Non-Arrhenius Behavior in Catalysis? 2020, J. Phys. Chem. C, 124, 19556-19562special virtual issue "Metal Clusters, Nanoparticles, and the Physical Chemistry of Catalysis", Download.
131. Goronzy, D. P.; Stanek, J.; Avery, E.; Guo, H.; Bastl, Z.; Dusek, M.; Gallup, N. M.; Gun, S.; Kucerakova, M.; Lewandowski, B. J.; Machacek, J.; Sicha, V.; Thomas, J. C.; Yavuz, A.; Houk, K. N.; Danisman, M. F.; Mete, E.; Alexandrova, A. N.; Base, T.; Weiss, P. S. Influence of Terminal Carboxyl Group on Structure and Reactivity of Functionalized m-Carboranethiolate Self-Assembled Monolayers. 2020, Chem. Mater., 15, 6800-6809. Download.
130. Zhang, R.; AthariBorojeny, M.; Collinge, G.; Iablokov, V.; Shumilov, K.; Alexandrova, A. N.; Kruse, N.; McEwen, J.-S. Promoting the cleavage of C-O bonds at the interface between a metal oxide cluster and a Co(0001) support. 2020, ACS Catal., 10, 14722-14731. Download
129. Sun, G.; Alexandrova, A. N.; Sautet, P. Structural rearrangements of subnanometer Cu clusters govern catalytic oxidation. 2020, ACS Catal., 10, 5309-5317. Download
128. Guo, H.; Sautet, P.; Alexandrova, A. N. Reagent Triggers Isomerisation of Fluxional Cluster Catalysts via Dynamic Coupling. 2020, J. Phys. Chem. Lett., 11, 3089-3094. Download
127. Venegas, J.; Zhang, Z.; Agbi, T.; McDermott, W.; Alexandrova, A. N.; Hermans, I. Why Boron Nitride is such a Selective Catalyst for the Oxidative Dehydrogenaiton of Propane. 2020, Angew. Chem. Int. Ed., VIP article, 14, 16527-16535. Download
126. Fuhr, A.; Alexandrova, A. N.; Sautet, P. Stoichiometry-Controllable Optical Defects in CuxIn2-xSy Quantum Dots for Energy Harvesting. 2020, J. Mater. Chem. A., 8, 12556-12565. Download
125. Gorey, T. J.; Zandkarimi, B.; Li, G.; Baxter, E. T.; Alexandrova, A. N.; Anderson, S. L. Coking-Resistant Sub-Nano Dehydrogenation Catalysts: Ptn/SiO2 vs. PtnSnx/SiO2 (n = 4, 7). 2020, ACS Catal., 10, 4543-4558. Download
124. Zandkarimi, B.; Sun, G.; Halder, A.; Seifert, S.; Vajda, S.; Sautet, P.; Alexandrova, A. N. Interpreting operando XANES of Surface-Supported Subnanometer Clusters: When Fluxionality, Oxidation State, and Size Effect Fight. 2020, J. Phys. Chem. C, 124, 10057-10066. Download
123. Liu, G.; Poths, P.; Zhang, X.; Zu, Z.; Marshall, M.; Alexandrova, A. N.; Bowen, K. H. CO2 Hydrogenation to Formate and Formic Acid by Bimetallic Palladium-Copper Hydride Clusters. 2020, J. Am. Chem. Soc., 142, 7930-7936. One of the most cited papers in JACS in 2020-2021. Download
122. Reilley, D. J.; Hennefarth, M. R.; Alexandrova, A. N. The Case for Enzymatic Competitive Metal Affinity Methods. 2020, ACS Catal., View Point Article, 10, 2298-2307. Download
121. Reilley, D. J.; Fuller, J. T.; Nechay, M. R.; Victor, M.; Li, W.; Rubbery, J. D.; Mujika, J. I.; Lopez, X.; Alexandrova, A. N. Toxic and Physiological Metal Uptake and Release by Human Serum Transferrin: Insight from QM/MM Dynamics Simulations. 2020, Biophys. J., 118, 2979-2988. Download
120. Liu, J.-Y.; Gong, X.-Q.; Li, X.-Q.; Shi, H.; Cronin, S. B.; Alexandrova, A. N. (Photo)electrocatalytic CO2 reduction at the defective anatase TiO2 surface. 2020, ACS Catal., 10, 4048-4058. Download
119. Robinson, P. J.; Munarriz, J.; Valentine, M. E.; Granmore, A.; Drichko, N.; Chamorro, J. R.; Rosa, P. F.; McQueen, T. M.; Alexandrova, A. N. Dynamical Bonding Driving Mixed Valency in a Metal Boride. 2020, Angew. Chem. Int. Ed., VIP article, 59, 10996-110022. Download.
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118. Zhang, Z.; Zandkarimi, B.; Alexandrova, A. N. Ensembles of metastable states govern heterogeneous catalysis on dynamic interfaces. 2020, Acc. Chem. Res., 53, 447-458. Download
117. Li, G.; Zandkarimi, B.; Cass, A. C.; Gorey, T. J.; Allen, B. J.; Alexandrova, A. N.; Anderson, S. L. Sn-modification of Pt7/alumina model catalysts: Supression of carbon deposition and enhanced thermal stability. 2020, J. Chem. Phys., 152, 024702. Download
116. Zhai, H.; Sautet, P.; Alexandrova, A. N. Global Optimization of Adsorbate Covered Supported Cluster Catalysts: the Case of Pt7H10CH3 on alpha-Al2O3. 2020, ChemCatChem, 12, 762-770. Download
115. Deng, J.; Iniguez, J. A.; Fuller, J.; Lin, S.-C.; Yang, D.; Chan, G.; Chen, H. M. Alexandrova, A. N.; Liu, C. Ambient methane functionalization initiated by electrochemical oxidation of vanadium (V)-oxo dimer. 2020, Nature Comm., 11, 3686. Download
114. Halder, A.; Ha, M.-A.; Zhai, H.; Alexandrova, A. N.; Vajda, S. Oxidative Dehydrogenation of Cyclohexane on Pd vs. Cu Clusters: Selectivity Control by Specific Cluster Dynamics. 2020, ChemCatChem, 12, 1307-1315, Highly Important Paper - Front Cover. Download
113. Sun, G.; Alexandrova, A. N.; Sautet, P. Pt8 Cluster on Alumina under a Pressure of Hydrogen: Support-dependent Reconstruction from First-principles Global Optimization. 2019, J. Chem. Phys., 151, 194703. Download
112. Wang, S.; Chiang, N.; Guo, H.; Wattanatom, N.; Barr, K.; Alexandrova, A. N.; Weiss, P. S. Photoinduced Carrier Distribution in Titanyl Phtalocyanine Monolayers. 2019, Chem. Mater., 31, 10109-10116. Download
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111. Kang, K.; Fuller, J.; Reath, A. H.; Ziller, J. W.; Alexandrova, A. N.; Yang, J. Y. Installation of an Oriented Electric Field by Non-Redox Active Cations in Transition Metal Complexes. 2019, Chem. Sci., 10, 10135-10142. Download
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110. Zhai, H.; Munoz, F.; Alexandrova, A. N. Strain to Alter the Covalency and Superconductivity in Transition Metal Diborides. 2019, J. Mater. Chem. C., 7, 10700-10707. Download
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109. Axtell, J.;Messina, M.; Liu, J.-Y.; Galaktionova, D.; Schwan, L. J.; Porter, T.; Savage, M.; Wixtron, A.; Rheingold, A.; Kubia, C.; Winkler, J.; Gray, H.; Kral, P.; Alexandrova, A. N.; Spokoyny, A. Photooxidative Generation of Dodecaborate-Based Weakly Coordinating Anions. 2019, Inorg. Chem., 58, 10516-10526. Download
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108. Gorey, T.; Zandkarimi, B.; Li, G.; Baxter, E.; Alexandrova, A. N.; Anderson, S. L. Preparation of Size and Composition-controlled PtnSnx/SiO2 (n = 2, 4, 24) Bimetallic Model Catalysts Using Atomic Layer Deposition. 2019, J. Phys. Chem. C, 123, 16194-16209. Download
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107. Zandkarimi, B.; Alexandrova, A. N. Surface-supported cluster catalysis: ensembles of metastable states run the show. 2019, WIRES, advanced
review, DOI: 10.1002/wcms.1420. Download
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106. Fuller, J.; Wilson, T. R.; Eberhart, M. E.; Alexandrova, A. N. Charge Density in Enzyme Active Site as a Descriptor of Electrostatic Preorganization. 2019, J. Chem. Inf. Model., 59, 2367-2373. Download
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105. Fuhr, A.; Sautet, P.; Alexandrova, A. N. Heterogeneity in Local Chemical Boding Explains Spectral Broadening in Quantum Dots with Cu Impurities. 2019, J. Phys. Chem. C, 123, 5705-5713. Download
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104. Zandkarimi, B.; Alexandrova, A. N. Dynamics of subnanometer Pt clusters can break the scaling relationships in catalysis. 2019, J. Phys. Chem. Lett., 10, 460-467. Download
103. Hou, B.; Shen, L.; Shi, H.; Chen, J.; Zhao, B.; Li, K.; Wang, Y.; Shen, G.; Ha, M-.A.; Liu, F.; Alexandrova, A. N.; Hung, W.-H.; Dawlaty, J.; Christopher, P.; Cronin, S. Resonant and Selective Excitation of Photocatalytically Active Defect Sites in TiO2. 2019, ACS Appl. Mater. Interf., 11, 10351-10355. Download
102. Jimenez-Izal, E.; Liu, J.-Y.; Alexandrova, A. N. Germanium as key dopant to boost the catalytic performance of platinum for alkane dehydrogenation. 2019, J. Catal., 374, 93-100. Download
101. Liu, J.-Y.; Gong, X.-Q.; Alexandrova, A. N. Mechanism of the Catalytic Conversion of CO2 to Methane and Methanol on Defected Anatase TiO2. 2019, J. Phys. Chem. C., 123, 3505-3511. Download
100. Zhang, Z.; Jimenez-Izal, E.; Hermans, I.; Alexandrova, A. N. Dynamic Phase Diagram of Catalytic Surface of Hexagonal Boron Nitride in Conditions of Oxidative Dehydrogenaiton of Propane. 2019, J. Phys. Chem. Lett., 10, 20-25. Download
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99. Reilley, D. J.; Popov, K.; Dokholyan, N. V.; Alexandrova, A. N. Uncovered Allosteric Pathway Resolves the Ambiguous Mechanism of Phenylalanine Hydrolase. 2019, J. Phys. Chem. B., 123, 4534-4539. Download
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98. Aubry, T. J.; Axtell, J. C.; Basile, V. M.; Winchell, K. J.; Lindmut, J. R.; Porter, T. M.; Liu, J.-Y.; Alexandrova, A. N.; Kubiak, C. P.; Tolbert, S. H.; Spokoyny, A. M.; Schwartz, B. J. Dodecaborane-Based Dopants Designed to Shield Anion Electrostatics Lead to Increased Carrier Mobilities in Conjugated Polymers. 2019, Adv. Mater., 31, Article Number 1805647. Download
97. Jimenez-Izal, E.; Gates, B.; Alexandrova, A. N. The messy story of clusters in catalysis. 2019 Physics Today, 72, 38-43. Invited Article
96. Lai, A.; Alexandrova, A. N.; Diaconescu, P. L. Geomtry change in a series of zirconium cmpounds during lactide ring opening polymerization. 2018, Organometallics, 37, 4040-4047. Download
95. Jimenez-Izal, E.; Zhai, H.; Liu, J.; Alexandrova, A. N. Nanoalloying MgO-Deposited Pt Clusters with Si for Controlling the Selectivity of Alkane Dehydrogenation. 2018 ACS Catal., 8, 8346-8356. Download
94. Zhai, H.; Alexandrova, A. N. Local Fluxionality of Surface-Deposited Cluster Catalysts: the Case of Pt7 on Al2O3. 2018, J. Phys. Chem. Lett., 9, 1696-1702. Download
93. Thomas, J. C.; Goronzy, D. P.; Serino, A. C.; Auluck, H. S.; Irving, O. R.; Jimenez-Izal, E.; Sautet, P.; Alexandrova, A. N.; Base, T.; Weiss, P. S. Acid-Base Control of Valency within Carbonedithiol Self-Assembled Monolayers: Molecules Do the Can-Can. 2018, ACS Nano, 12, 2211-2221. Download
92. Popov, I. A.; Jimenez-Izal, E.; Alexandrova, A. N.; Boldyrev, A. I. Multicenter Bonding Effects in Oxygen Vacancy in the Bulk and on the Surface of MgO. 2018, J. Phys. Chem. C, 122, 11933-11937. Download
91. Dyck, O.; Kim, S.; Jimenez-Izal, E.; Alexandrova, A. N.; Kalinin, S. V.; Jesse, S. Building Structures Atom-by-Atom via Electron Beam Manipulation. 2018, Small, 20, 1801771. Download
90. Baxter, E. T.; Ha, M.-A.; Cass, A. C.; Zhai, H.; Alexandrova, A. N.; Anderson, S. L. Diborane Interactions with Pt7/alumina: Preparation of Size-Controlled Borated Pt Model Catalysts with Improved Coking Resistance. 2018, J. Phys. Chem. C, 122, 1631-1644. Download
89. Lei, J.; Yeung, M. T.; Robinson, P. J.; Mohammedi, R.; Turner, C. L.; Yan, J.; Kavner, A.; Alexandrova, A. N.; Kaner, R. B.; Tolbert, S. H. Undestanding How Bonding Controls Strength Anisotropy in Hard Materials by Comparing the High-Pressure Behavior of Orthorhombic and Tetragonal Tungsten Monoboride. 2018, J. Phys. Chem. C., 122, 5647-5656. Download
88. Jimenez-Izal, E.; Alexandrova, A. N. Computational Design of Clusters for Catalysis. 2018, Ann. Rev. Phys. Chem., invited article, 69, 377-400. Download
87. Alexandrova, A. N. Divide-and-Conquer Chemical Bonding Models for Materials: a Tool for Materials Design at the Electronic Level. 2017, Chem. Mater., 29, 8555-8565, invited "Up-and-Coming article", among the top-20 most downloaded papers in the month of October, 2017. Download
86. Robinson, P. J.; Liu, G.; Ciborowski, S.; Martinez-Martinez, C.; Chamorro, J. R.; McQueen, T. M.; Bowen, K. H.; Alexandrova, A. N. Mystery of Three Borides: Promiscuous Metal-Boron Bonding Governing Superhard Structures. 2017, Chem. Mater., 29, 9892-9896. Download.
85. Ha, M.-A.; Baxter, E. T.; Cass, A. C.; Anderson, S. L.; Alexandrova, A. N. Boron Switch for Selectivity of Catalytic Dehydrogention on Size-Selected Pt Clusters on Al2O3. 2017, J. Am. Chem. Soc., 139, 11568-11575. Download
84. Morgensern, A.; Jaszai, M.; Eberart, M. E.; Alexandrova, A. N. Quantified Electrostatic Preorganization in Enzymes Using the Geometry of the Electron Charge Density. 2017, Chem. Sci., DOI: 10.1039/C7S01301A. Download
83. Baxter, E. T.; Ha, M.-A.; Cass, A. C.; Alexandrova, A. N.; Anderson, S. L. Ethylene Dehydrogenation on Pt4,7,8 clusters on Al2O3: Strong Cluster-Size Dependence Linked to Preferred Catalyst Morphologies. 2017, ACS Catal., 7, 3322-3335. Download
82. Cui, Z.; Jimenez-Izal, E.; Alexandrova, A. N. Prediciton of Two-dimensional Phase of Boron with Anisotropic Electric Conductivity. 2017, J. Phys. Chem. Lett., 8, 1224-1228. Download
81. Robinson, P. J.; Zhang, X.; McQueen, T. M.; Bowen, K. H.; Alexandrova, A. N. SmB6- Cluster Anion: Covalency Involving f-Orbitals. 2017, J. Phys. Chem. A, 121, 1849-1854. Download
80. Zhai, H.; Alexandrova, A. N. Fluxionality of Catalytic Clusters: When It Matters and How to Address It. 2017, ACS Catal, 7, 1905-1911. Download
79. Ugalde, J. M.; Bultinck, P.; Bickelhaupt, F. M.; Alexandrova, A. N. The 4th International Conference on Chemical Bonding. 2016 J. Phys. Chem. A, 120, 9353-9356. Download
78. Zhai, H.; Alexandrova, A. N. Ensemble-Average Representation of Pt Clusters in Conditions of Catalysis Accessed through GPU Accelerated Deep Neural Network Fitting Global Optimization. 2016, J. Chem. Theor. Comput., 12, 6213-6226. Download
77. Jimenez-Izal, E.; Saeys, M.; Alexandrova, A. N. Metallic and Magnetic 2D Materials Containing Planar Tetracoordinated C and N. 2016, J. Phys. Chem. C, Mark Gordon's Festchrift issue, 120, 21685-21690. Download
76. Zhang, X.; Ganrefoer, G.; Alexandrova, A. N.; Bowen, K. Photoelectron Spectroscopic and Computational Study of the PtMgH3,5- Cluster Anions. 2016, Phys. Chem. Chem. Phys., 18, 19345-19349. Download
75. Messina, M.; Axtell, J.; Wang, Y.; Chong, P.; Wixtrom, A.; Kirlikovali, K.; Upton, B.; Hunter, B.; Shaafat, O.; Khan, S.; Winkler, J.; Gray, H.; Alexandrova, A. N.; Maynard, H. D.; Spokoyny, A. M. Visible Light-Induced Olefin Activation Using 3D Aromatic Boron-Rich Cluster Photooxidants. 2016, J. Am. Chem. Soc., 138, 6952-6955. Highlighted in Science magazine. Download
74. Gallup, N. M.; Alexandrova, A. N. Use of QM/DMD as a Multiscale Approach to Modelling Metalloenzymes. 2016, Methods in Enzymology, 577, 319-399. Download
73. Nechay, M. R.; Gallup, N. M.; Morgenstern, A.; Smith, Q. A.; Eberhart, M. E.; Alexandrova, A. N. Histone Deacetylase 8: Characterization of Physiological Divalent Metal Catalysis. 2016, J. Phys. Chem. B., William Gelbart Festschrift issue, 120, 5884-5895. Download
72. Ha, M.-A.; Alexandrova, A. N. Oxygen Vacancies of Anatase 101: Extreme Sensitivity to the Density Functional Theory Method. 2016, J. Chem. Theor. Comput., 12, 2889-2895. Download
71. Valdez, C. E.; Morgenstern, A.; Eberhart, M. E.; Alexandrova, A. N. Predictive Methods for Computational Metalloenzyme Redesign - A Test Case with Carboxypeptidase A. 2016, Phys. Chem. Chem. Phys., 18, 31744-31756. Download
70. Jimenez-Izal, E.; Alenxadrova, A. N.* sigma-aromaticity in polyhydride complexes of Ir, Os, and Pt. 2016, Phys. Chem. Chem. Phys., 18, 11644-11652. Invited article for the special issue on aromaticity. Download.
69. Qiu, Z.; Zeng, G.; Ha, M.-A.; Hou, B.; Mechlenburg, M.; Shi, H.; Alexandrova, A. N.; Cronin, S. B. Microscopic study of atomic layer deposition of TiO2 on GaAs and its photocatalytic applications. 2015, Chem. Mater., 27, 7977-7981. Download.
68. Zhang, X.; Robinson, P. J.; Alexandrova, A. N.*; Bowen, K. H.* Photoelectron Spectroscopic and Theoretical Study of the [HPd(nu2-H2]- Cluster Anion. 2015, J. Chem. Phys., 143, 094307. Download.
67. Robinson, P. J.; Alexandrova, A. N.* Assessing the bonding properties of individual molecular orbitals. 2015, J. Phys. Chem. A, 119, 12862-12867. Download.
66. Qiu, J.; Zeng, G.; Ha, M.-A.; Ge, M.; Lin, Y.; Hettick, M.; Alexandrova, A. N.; Javery, A.; Cronin, S. B.* Artificial Photosynthesis on TiO2-Passivated InP Nanopillars. 2015, Nano Lett, 15, 6177-6181. Download.
65. Dadras, J.; Jimenez-Izal, E.; Alexandrova, A. N.* Alloying Pt Sub-Nano-Clusters with Boron: Sintering Preventative and Coke Antagonist? 2015, ACS Catal., 5, 5719-5727. Download.
64. Nandula, A.; Trinh, Q. T.; Saeys, M.;* Alexandrova, A. N.* Origin of Extraordinary Stability of Square Planar Carbon in Surface Carbides of Co and Ni, and Beyond. 2015, Angew. Chem. Int. Ed., VIP paper, 54, 5312-5316. Download
63. Zhai, H.; Ha, M.-A.; Alexandrova, A. N.* AFFCK: Adaptive Force Field-Assisted ab initio Coalescent Kick Method for Global Minimum Search. 2015, J. Chem. Theor. Comput., 11, 2385-2393. Download
62. Moise, G.; Gallup, N. M.; Alexandrova, A. N.; Hengge, A. C.;* Johnson, S. J.* Conservative tryptophan mutants of the protein-tyrosine phosphatase YopH exhibit impaired WPD-loop function and crystallize with divanadate esters in their active sites. 2015, Biochemistry, 54, 6490-6500. Download
61. Nechay, M. R.; Valdez, C. E.; Alexandrova, A. N.* Computational treatment of metalloproteins., 2015, J. Phys. Chem. B., 119, 5945-5956. Feature Article. Journal Cover. Download.
60. Dadras, J.; Shen, L.; Alexandrova, A. N.* Pt-Zn Clusters on MgO(100) and TiO2(110): Dramatically Different Sintering Behavior. 2015, J. Phys. Chem. C, 119, 6047-6055. Download.
59. Nedd, S.; Alexandrova, A. N.* Pd-catalyzed formation of coumarine. A theoretical study. 2015, Phys. Chem. Chem. Phys., 17, 1347-1353. Download
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58. Alexandrova, A. N.;* Bouchard, L.-S. Sub-nano clusters: the last frontier of inorganic chemistry. 2015 Adv. Chem. Phys., 156, pp. 73-100. Eds.: S. A. Rice, A. R. Dinner, John Wiley & Sons Inc. Hoboken, NJ. ISBN: 978-1-118-94969-6. Invited Article
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57. Ha, M.-A.; Dadras, J.; Alexandrova, A. N.* Rutile-deposited Pt-Pd clusters: a hypothesis regarding the stability at 50/50 ratio. 2014, ACS Catal., 4, 3570-3580. Invited article to be included in the special issue on computational catalysis. Download.
56. Valdez, C. E.; Smith, Q. A.; Nechay, M. R.; Alexandrova, A. N.* Mysteries of metals in metalloenzymes. 2014, Acc. Chem. Res., 47, 3110-3117. Download
55. Li, Z.; Gibson, R.; Le, T.; Poddar, T.; Smith, Q. A.; Santsiero, B. D.; Czernin, J.; Alexandrova, A. N.; Jung, M. E.; Radu, C. C.; Lavie, A. Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability. 2014, J. Med. Chem., 57, 9480-9494. Download
54. Shen, L.; Dadras, J.; Alexandrova, A. N.* Pure and Zn-Doped Pt Clusters Go Flat and Upright on MgO(100). 2014, Phys. Chem. Chem. Phys., special issue on Size Selected Clusters and Particles: from Physical Chemistry to Catalysis, 16, 264366-26442. Cover Article. Download
53. Nedd, S.; Redler, R. L.; Proctor, E. A.; Dokholyan, N. V.;* Alexandrova, A. N.* Cu,Zn-Superoxide Dismutase without Zn is Folded but Catalytically Inactive. 2014, J. Mol. Biol., 426, 4112-4124. Download
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52. Zhang, X.; Liu, G.; Gantefoer, G.; Bowen, K. H.;* Alexandrova, A. N.* ZnPtH5-, a sigma-Aromatic Cluster. 2014, J. Phys. Chem. Lett., 4, 1596-1601. Highlighted in Chemistry World, UK. Download
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51. Valdez, C. E.; Gallup, N. M.; Alexandrova, A. N.* Co2+ Acireductone Dioxygenase: Fe2+ Mechanism, Ni2+ Mechanism, or Something Else? 2014, Chem. Phys. Lett., 604, 77-82. Download
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50. Zhang, X.; Bowen, K. H.;* Alexandrova, A. N.* PtAl- and PtAl22- Ions: Theoretical and Photoelectron Spectroscopic Characterization. 2014, J. Chem. Phys., 140, 164316. Download
49. Alexandrova, A. N.;* Nechay, M. R.; Lydon, B. R.; Buchan, D. P.; Yeh, A. J.; Tai, M.-H.; Kostrikin, I. P.; Gabrielyan, L. The same in the bulk but different as clusters: X3Y3 (X = B, Al, Ga; Y = P, As). 2013, Chem. Phys. Lett., 588, 37-42. Download
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48. Alexandrova, A. N.;* Huber, S.;* Tavassoli, A.* The 3rd Transatlantic Frontiers in Chemistry Symposium 2013 Chem. Eur. J., 19, 15777-15783. Invited Article Download
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47. Murphy, J. M.; Armijo, A. L.; Lee, C. H.; Campbell, D. O.; Li, Z.; Liao, H.-I.; Lee, J. T.; Nathanson, D.; Austin, W. R.; Nomme, J.; Darvish, R.; Smith, T.; Herschman, H. R.; Alexandrova, A. N.; Sadeghi, S.; Phelps, M. E.; Lavie, A.; Jung, M. E.; Czernin, J.; Satyamurthy, N.*; Radu, C. G.* Development of new deoxycytidine kinase inhibitors and non-invasive in vivo evaluation using Positron Emission Tomography. 2013 J. Med. Chem., 56, 6696-6708. Download
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46. Zhang, J.; Alexandrova, A. N.* The Golden Crown: How a Single Gold Atom Boosts the CO Oxidation Catalyzed by Palladium Cluster on Titania Surfaces. 2013 J. Phys. Chem. Lett., 4, 2250-2255. Download
45. Sparta, M.; Valdez, C. E.; Alexandrova, A. N.* Metal-dependent activity of Fe and Ni acireductone dioxygenases: how two electrons reroute the catalytic pathway. 2013 J. Mol. Biol., 245, 3007-3018. Featured on the Journal Cover. Download
44. Baraldi, C.; Freguglia, G.; Tinti, A.; Sparta, M.; Alexandrova, A. N.; Gamberini, M. C.* IR, Raman and SERS spectra of propantheline bromide. 2013
Spect. Acta A: Mol. Biomol. Spec. 103, 1-10. Download
43. Valdez, C. E.; Sparta, M.; Alexandrova, A. N.* The role of the flexible L43-S54 protein loop of the CcrA
metallo-beta-lactamase in binding structurally dissimilar beta-lactam antibiotics. 2013 J. Chem. Theor. Comput. 9, 730-737. Download.
42. Schmidt, N. W.; Lis, M.; Alexandrova, A. N.;* Tew, G. N.
;* Wong, G. L.* Engineering principles of peptide induced me
mebrane curvature from quantum mechanical models and syntheti
c molecular transporter sequences. 2012 J. Am. Chem. Soc., 134, 19207-19216. Download
41. Sparta, M.; Alexandrova, A. N.* How metal substitution affects the enzymatic activity of COMT. 2012
PLoS ONE, 7, e47172. Download
40. Ramachandran, S.; Temple, B.; Alexandrova, A. N.; Chaney, S. G.; Dokholyan, N. V.* Recognition of Platinum-DNA adducts by HM
GB1a. 2012 Biochemistry, 51, 7608-7617. Download
39. Valdez, C. E.; Alexandrova, A. N.* Why Urease is a di-Nickel Enzyme, whereas the CcrA beta-Lactamase is a di-Zinc Enzyme. 2012 J. Phys. Chem. B., 116, 10649-19656. Download
38. Kuznetsov, V. I.; Alexandrova, A. N.;* Hengge, A. C.* Metavanadate at the
active site of the phosphatase VHZ. 2012 J. Am. Chem. Soc. Communication.
134, 14298-14301. Editor's Spotlight Article. Download
37. Alexandrova, A. N.;* Nayhouse, M. J.; Huynh, M. T.; Kuo, J. L.; Melkonian, A. V.; Chavez, G. De J.; Hernando, N. M.;
Kowal, M. D.; Liu, C.-P. Selected AB42-/-
(A = C, Si, Ge; B = Al, Ga, In) Ions: A Battle between Covalency and Aromaticity, and Prediction of Square Planar Si in S
iIn42-/-. 2012 Phys. Chem. Chem. Phys. 14, 14815-14821. Invited article. Featured on Journal Cover. Highlighted in UCLA Newsroom. Download
36. Zhang, J.;* Sergeeva, A. P.; Sparta, M.; Alexandrova, A.
N.* Photo-driven Molecular Wankel Engine B13
+. 2012 Angew. Chem. Int. Ed. 51, 8512-8515. Designated as the VIP article. Highlighted in Nature Nanotechnology, Chemistry World, Russian News Portal lenta.ru, NextBigFuture, PDAON.com, and other media worldwide. Download
35. Sparta, M.; Ding, F.; Shirvanyants, D.; Dokholyan, N. V.;* Alexandrova, A. N.* Hybrid dynamics simulation engine for metalloproteins. 2012 Biophys. J. 103, 767-776. Download
34. Alexandrova, A. N.* Tug of war between AO-hybridization and aromaticity in dictating structures of Li-doped alkali clusters. 2012, Chem. Phys. Lett., 533, 1-5. Designated as Editor's Choice and Featured on the Journal Cover. Download
33. Zhang, J.; Alexandrova, A. N.* Double Sigma-Aromaticity in a Surface Deposited Cluster: Pd4 on TiO2 (110). 2012, J. Phys. Chem. Lett., 3, 751-754. Download.
32. Alexandrova, A. N.* Quantum Mechanical Insights into Biological Processes at the Electronic Level. In Computational Mod
eling of Biological Systems: From Moleucles to Pathways, Springer Science+Business Media, LLC, 2012.
31. Alexandrova, A. N.;* Jorgensen, W. L. On the Mechanism and Rate of Spontaneous Decomposition of Amino Acids. 2011,
J. Phys. Chem. B, 115, 13624-1363. Download.
30. Zhang, J.; Alexandrova, A. N.* Structure, stability, and mobility of small Pd clusters on stoicheometric and defective TiO2 (110) surfaces. 2011, J. Chem. Phys., 135, 174702. One of 6 article selected for publication in the Virtual Journal of Nanoscale Science & Technology (an edited compilation of links to articles covering a focused area of frontier research, published by the AIP and the APS), in the area of surfaces and interfaces, 2011, 24, 20.
Download.
29. Huynh, M.; Alexandrova, A. N.* Persistent Covalency and Planarity in the BnAl6-n2- and
LiBnAl6-n- (n=1-6) Cluster Ions. 2011,
J. Phys. Chem. Lett., 2, 2046-2051. Download
28. Sparta, M.; Alexandrova, A. N.* Computational design and characterization of artificial enzymes for Kemp elimination. 2011, Molecular Simulation (Recent Advances in Molecular
Simulations, special issue), Invited Article, 37, 557-571. Download
27. Shirvanyants, D.; Alexandrova, A. N.; Dokholyan, N. V.* Rigid substructure search. 2011, Bioinformatics, 27, 1327-1329. Download
26. Alexandrova, A. N.;* Boldyrev, A. L.; Li, X.; Sarkas, H. W.; Hendricks, J. H.; Arnold
, S. T.; Bowen, K. H.
Lithium Cluster Anions: Photoelectron Specroscopy and Ab Initio Calculations. 2011
, J. Chem. Phys., 134, 044322. Download
25. Alexandrova, A. N.* H(H2O)n Clusters - Microsolvation of Hydrogen Atom via Molecular ab initio Gradient Embedded Genetic Algorithm (GEGA). 2010, J. Phys. Chem. A,
114, 12591-12599. Features in the virtual issue of JPC dedicated to the 150th Birthday of Marie Curie - 66 prominent women physical chemists. Download
24. Alexandrova, A. N.* Promiscuous DNA Alkyladenine Glycosylase Dramatically Favors a Bound Lesion Over Undamaged Adenine. 2010, Biophys. Chem., 152, 118-127. Download
Yale:
23. Alexandrova, A. N.;* Tully, J. C.; Granucci, G. Photochemistry of DNA Fragments via Semiclassical Nonadiabatic Dynamics.
2010, J. Phys. Chem. B 114, 12116-12128. Download
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22. Bopp, J. C.; Alexandrova, A. N.; Elliott, B. M. Herden, T.; Johnson, M. A. Infrared vibrational spectra of
On- n = 3-10,12 clusters: Isomer evolution of the “core ion” complex. Int. J. Mass Spec., 2009,
283, 94–99, Professor Bowers 70th birthday special issue. Download
![](./img/22.jpg)
21. Alexandrova, A. N.;* Jorgensen, W. L. Origin of the Activity Drop with the E50D Variant of Catalytic Antibody 34E4
for Kemp Elimination. J. Phys. Chem. B 2009, 113, 497–504. Download
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20. Alexandrova, A. N.; Roethlisberger, D.; Baker, D.; Jorgesen, W. L. Catalytic Mechanism and Performance of Computationally
Designed Enzymes for Kemp Elimination. J. Am. Chem. Soc., 130, 15907-15915, 2008. Download
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19. Jorgensen, W. L.; Jensen, K. P.; Alexandrova, A. N. Polarization Effects for Hydrogen-Bonded Complexes of Substituted
Phenols with Water. J. Chem. Theor. Comput., 3, 1987-1992, 2007
Download
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18. Alexandrova, A. N.; Jorgensen, W. L. Why Urea Eliminates Ammonia Rather Than Hydrolyzes in Aqueous Solution.
J. Phys. Chem. B 111, 720-730, 2007. Download
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USU:
17. Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H.-J.; Wang, L.-S. All-Boron Aromatic Clusters as Potential New Inorganic
Ligands and Building Blocks in Chemistry. Coord. Chem. Rev., 250, 2811, 2006. Download
![](./img/17.jpg)
16. Zubarev, D. Yu.; Alexandrova, A. N.; Boldyrev, A. I.; Cui, L.-F.; Li, X.; Wang, L.-S. Alteration of Si62-
Structure upon Na+ Coordination in NaSi6-. J. Chem. Phys., 124, 124305, 2006. Download
![](./img/16.jpg)
15. Alexandrova, A. N.; Koyle, E.; Boldyrev, A. I. Theoretical Study of Hydrogenation of Doubly-Aromatic B7-
. J. Mol. Model., 2006, 12, 569-576. Download
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14. Alexandrova, A. N.; Boldyrev, A. I. Search for the Lix0/+1/-1 Lowest Energy Structures Using Ab Initio
Gradient Embedded Genetic Algorithm (GEGA). Elucidation of the Chemical Bonding in the Lithium Clusters. J. Chem. Theory Comput.,
1, 566, 2005. Download
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13. Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H.-J.; Wang, L.-S. Doubly-Antiaromatic All-Boron Ligand B62-
in the LiB6- molecule. Ab Initio and Photoelectron Spectroscopic Study. J. Chem. Phys., 122, 054313, 2005. Download
12. Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H.-J.; Wang, L.-S. Cu3C4- - a New Sandwich Molecule
with Two Revolving C22--Units. J. Phys. Chem. A, 109, 562, 2005 (Featured on the Cover). Download
![](./img/cover.gif)
11. Alexandrova, A. N.; Boldyrev, A. I.; Fu, Y.-J.; Yang, X.; Wang, X.-B.; Wang, L.S. Structure of the NaxClx+1-
(x=1-4) Clusters via Ab Initio Genetic Algorithm and Photoelectron Spectroscopy. J. Chem. Phys., 121, 5709, 2004. Download
![](./img/11.jpg)
10. Alexandrova, A. N.; Zhai, H.-J.; Wang, L.-S.; Boldyrev, A. I. Molecular Wheel B82- as a New Inorganic
Ligand: Photoelectron Spectroscopy and Ab Initio Characterization of the LiB8- Anion. Inorg. Chem., 43,
3552, 2004. Download
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9. Alexandrova, A. N.; Boldyrev, A. I. Arachno-, Nido- and Closo-Aromatic Isomers of the Li6B6H6
Molecul. Inorg. Chem., 43, 3588, 2004. Download
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8. Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H.-J.; Wang, L.-S. Electronic Structure, Isomerism, and Chemical Bonding in
B7- and B7 J. Phys. Chem. A, 108, 3509, 2004. Download
![](./img/8.gif)
7. Zhai, H.-J.; Alexandrova, A. N.; Wang, L.-S.; Boldyrev, A. I. Hepta- and Octacoordinate Boron in Molecular Wheels of Eight-
and Nine-Atom Boron Clusters: Observation and Confirmation. Angew. Chem. Int. Ed., 42, 6004, 2003. Download
![](./img/7.gif)
6. Zhai, H.-J.; Wang, L.-S.; Alexandrova, A. N.; Boldyrev, A. I.; Zakzewski, V. G. Photoelectron Spectroscopy and Ab Initio Study of B3-
and B4- Anions and Their Neutrals. J. Phys. Chem. A, 107, 9319, 2003. Download
![](./img/6.gif)
5. Alexandrova, A. N.; Birch, K. A.; Boldyrev, A. I. Flattening the B6H62- Octahedron.
Ab Initio Prediction of the New Family of Planar All-Boron Aromatic Molecules. J. Am. Chem. Soc. Communications, 125, 10786, 2003. Download
![](./img/5.gif)
4. Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H.-J.; Wang, L.-S.; Steiner, E.; Fowler, P. W. Structure and Bonding in B6-
and B6: Planarity and Antiaromaticity. J. Phys. Chem. A, 107, 1359, 2003. Download
![](./img/4.gif)
3. Elliott, B. M.; Alexandrova A. N.; Boldyrev, A. I. Hydrogen Trioxide Anion: A Possible Atmospheric Intermediate and Path of
Oxygen-Rich Molecules. J. Phys. Chem. A, 107, 1203, 2003. Download
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2. Alexandrova, A. N.; Boldyrev, A. I. sigma-Aromaticity and sigma-Antiaromaticiy in Alkaline Metal and Alkaline Earth Metal
Small Clusters. J. Phys. Chem. A, 107, 554, 2003. Download
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1. Zhai, H.-J.; Wang, L.-S.; Alexandrova, A. N.; Boldyrev, A. I. Electronic Structure and Chemical Bonding of B5-
and B5 by Photoelectron Spectroscopy and Ab Initio Calculations. J. Chem. Phys., 117, 7917, 2002. Download
![](./img/1.jpg)
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