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Anastassia N. Alexandrova - Publications

Affiliations: 
University of California, Los Angeles, Los Angeles, CA 
Area:
computational biochemistry
Website:
http://www.chemistry.ucla.edu/directory/alexandrova-anastassia-n

107 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Zhang Z, Wei Z, Sautet P, Alexandrova AN. Hydrogen-Induced Restructuring of a Cu(100) Electrode in Electroreduction Conditions. Journal of the American Chemical Society. 144: 19284-19293. PMID 36227161 DOI: 10.1021/jacs.2c06188  0.659
2022 Barlow JM, Clarke LE, Zhang Z, Bím D, Ripley KM, Zito A, Brushett FR, Alexandrova AN, Yang JY. Molecular design of redox carriers for electrochemical CO capture and concentration. Chemical Society Reviews. PMID 36128984 DOI: 10.1039/d2cs00367h  0.575
2022 Lavroff RH, Morgan HWT, Zhang Z, Poths P, Alexandrova AN. Ensemble representation of catalytic interfaces: soloists, orchestras, and everything in-between. Chemical Science. 13: 8003-8016. PMID 35919426 DOI: 10.1039/d2sc01367c  0.616
2022 Zhang Z, Kummeth AL, Yang JY, Alexandrova AN. Inverse molecular design of alkoxides and phenoxides for aqueous direct air capture of CO. Proceedings of the National Academy of Sciences of the United States of America. 119: e2123496119. PMID 35709322 DOI: 10.1073/pnas.2123496119  0.595
2020 Guo H, Dickerson CE, Shin AJ, Zhao C, Atallah TL, Caram JR, Campbell WC, Alexandrova AN. Surface chemical trapping of optical cycling centers. Physical Chemistry Chemical Physics : Pccp. PMID 33325472 DOI: 10.1039/D0Cp04525J  0.33
2020 Deng J, Lin SC, Fuller J, Iñiguez JA, Xiang D, Yang D, Chan G, Chen HM, Alexandrova AN, Liu C. Ambient methane functionalization initiated by electrochemical oxidation of a vanadium (V)-oxo dimer. Nature Communications. 11: 3686. PMID 32703955 DOI: 10.1038/S41467-020-17494-W  0.325
2020 Venegas JM, Zhang Z, Agbi TO, McDermott WP, Alexandrova A, Hermans I. Why Boron Nitride is such a Selective Catalyst for the Oxidative Dehydrogenation of Propane. Angewandte Chemie (International Ed. in English). PMID 32573006 DOI: 10.1002/Anie.202003695  0.634
2020 Liu G, Poths P, Zhang X, Zhu Z, Marshall M, Blankenhorn M, Alexandrova AN, Bowen KH. CO Hydrogenation to Formate and Formic Acid by Bimetallic Palladium-Copper Hydride Clusters. Journal of the American Chemical Society. PMID 32250623 DOI: 10.1021/Jacs.0C01855  0.399
2020 Guo H, Sautet P, Alexandrova AN. Reagent-Triggered Isomerization of Fluxional Cluster Catalyst via Dynamic Coupling. The Journal of Physical Chemistry Letters. 3089-3094. PMID 32227852 DOI: 10.1021/Acs.Jpclett.0C00548  0.549
2020 Robinson PJ, Munarriz J, Valentine ME, Granmoe A, Drichko N, Chamorro JR, Rosa PF, McQueen TM, Alexandrova AN. Dynamical Bonding Driving Mixed Valency in a Metal Boride. Angewandte Chemie (International Ed. in English). PMID 32202032 DOI: 10.1002/Anie.202000945  0.327
2020 Zhang Z, Zandkarimi B, Alexandrova AN. Ensembles of Metastable States Govern Heterogeneous Catalysis on Dynamic Interfaces. Accounts of Chemical Research. PMID 31977181 DOI: 10.1021/Acs.Accounts.9B00531  0.658
2020 Li G, Zandkarimi B, Cass AC, Gorey TJ, Allen BJ, Alexandrova AN, Anderson SL. Sn-modification of Pt/alumina model catalysts: Suppression of carbon deposition and enhanced thermal stability. The Journal of Chemical Physics. 152: 024702. PMID 31941332 DOI: 10.1063/1.5129686  0.394
2020 Fuhr AS, Alexandrova AN, Sautet P. Stoichiometry-controllable optical defects in CuxIn2−xSy quantum dots for energy harvesting Journal of Materials Chemistry. 8: 12556-12565. DOI: 10.1039/D0Ta03954C  0.489
2020 Sun G, Alexandrova AN, Sautet P. Structural Rearrangements of Subnanometer Cu Oxide Clusters Govern Catalytic Oxidation Acs Catalysis. 10: 5309-5317. DOI: 10.1021/Acscatal.0C00824  0.526
2020 Alexandrova AN, Liu Z-, Schmidt JR, Schneider WF, Solomon GC. Characteristics of Impactful Computational Contributions to The Journal of Physical Chemistry C Journal of Physical Chemistry C. 124: 13509-13510. DOI: 10.1021/Acs.Jpcc.0C04150  0.505
2020 Zandkarimi B, Alexandrova AN. Can Fluxionality of Subnanometer Cluster Catalysts Solely Cause Non-Arrhenius Behavior in Catalysis? Journal of Physical Chemistry C. 124: 19556-19562. DOI: 10.1021/Acs.Jpcc.0C04136  0.333
2020 Zandkarimi B, Sun G, Halder A, Seifert S, Vajda S, Sautet P, Alexandrova AN. Interpreting the Operando XANES of Surface-Supported Subnanometer Clusters: When Fluxionality, Oxidation State, and Size Effect Fight The Journal of Physical Chemistry C. 124: 10057-10066. DOI: 10.1021/Acs.Jpcc.0C02823  0.527
2020 Zandkarimi B, Gorey TJ, Li G, Munarriz J, Anderson SL, Alexandrova AN. Alloying with Sn Suppresses Sintering of Size-Selected Subnano Pt Clusters on SiO2 with and without Adsorbates Chemistry of Materials. DOI: 10.1021/Acs.Chemmater.0C02926  0.35
2020 Halder A, Ha M, Zhai H, Yang B, Pellin MJ, Seifert S, Alexandrova AN, Vajda S. Front Cover: Oxidative Dehydrogenation of Cyclohexane by Cu vs Pd Clusters: Selectivity Control by Specific Cluster Dynamics (ChemCatChem 5/2020) Chemcatchem. 12: 1244-1244. DOI: 10.1002/Cctc.202000063  0.319
2020 Halder A, Ha M, Zhai H, Yang B, Pellin MJ, Seifert S, Alexandrova AN, Vajda S. Oxidative Dehydrogenation of Cyclohexane by Cu vs Pd Clusters: Selectivity Control by Specific Cluster Dynamics Chemcatchem. 12: 1307-1315. DOI: 10.1002/Cctc.201901795  0.318
2019 Kang K, Fuller J, Reath AH, Ziller JW, Alexandrova AN, Yang JY. Installation of internal electric fields by non-redox active cations in transition metal complexes. Chemical Science. 10: 10135-10142. PMID 32015820 DOI: 10.1039/C9Sc02870F  0.329
2019 Sun G, Alexandrova AN, Sautet P. Pt cluster on alumina under a pressure of hydrogen: Support-dependent reconstruction from first-principles global optimization. The Journal of Chemical Physics. 151: 194703. PMID 31757161 DOI: 10.1063/1.5129296  0.559
2019 Axtell JC, Messina MS, Liu JY, Galaktionova D, Schwan J, Porter TM, Savage MD, Wixtrom AI, Rheingold AL, Kubiak CP, Winkler JR, Gray HB, Král P, Alexandrova AN, Spokoyny AM. Photooxidative Generation of Dodecaborate-Based Weakly Coordinating Anions. Inorganic Chemistry. PMID 31247818 DOI: 10.1021/Acs.Inorgchem.9B00935  0.303
2019 Hou B, Shen L, Shi H, Chen J, Zhao B, Li K, Wang Y, Shen G, Ha MA, Liu F, Alexandrova AN, Hung WH, Dawlaty JM, Christopher P, Cronin SB. Resonant and Selective Excitation of Photocatalytically Active Defect Sites in TiO2. Acs Applied Materials & Interfaces. PMID 30768239 DOI: 10.1021/Acsami.8B12621  0.305
2019 Zandkarimi B, Alexandrova AN. Dynamics of Subnanometer Pt Clusters Can Break the Scaling Relationships in Catalysis. The Journal of Physical Chemistry Letters. PMID 30633531 DOI: 10.1021/Acs.Jpclett.8B03680  0.37
2019 Jimenez-Izal E, Gates BC, Alexandrova AN. Designing clusters for heterogeneous catalysis Physics Today. 72: 38-43. DOI: 10.1063/Pt.3.4248  0.333
2019 Jimenez-Izal E, Zhai H, Liu J, Alexandrova AN. Correction to “Nanoalloying MgO–Deposited Pt Clusters with Si To Control the Selectivity of Alkane Dehydrogenation” Acs Catalysis. 9: 3877-3877. DOI: 10.1021/Acscatal.9B01161  0.321
2019 Gorey TJ, Zandkarimi B, Li G, Baxter ET, Alexandrova AN, Anderson SL. Preparation of Size- and Composition-Controlled PtnSnx/SiO2 (n = 4, 7, 24) Bimetallic Model Catalysts with Atomic Layer Deposition The Journal of Physical Chemistry C. 123: 16194-16209. DOI: 10.1021/Acs.Jpcc.9B02745  0.376
2019 Fuhr AS, Sautet P, Alexandrova AN. Heterogeneity in Local Chemical Bonding Explains Spectral Broadening in Quantum Dots with Cu Impurities The Journal of Physical Chemistry C. 123: 5705-5713. DOI: 10.1021/Acs.Jpcc.8B12023  0.499
2019 Liu J, Gong X, Alexandrova AN. Mechanism of CO2 Photocatalytic Reduction to Methane and Methanol on Defected Anatase TiO2 (101): A Density Functional Theory Study The Journal of Physical Chemistry C. 123: 3505-3511. DOI: 10.1021/Acs.Jpcc.8B09539  0.302
2019 Jimenez-Izal E, Liu J, Alexandrova AN. Germanium as key dopant to boost the catalytic performance of small platinum clusters for alkane dehydrogenation Journal of Catalysis. 374: 93-100. DOI: 10.1016/J.Jcat.2019.04.034  0.373
2019 Zandkarimi B, Alexandrova AN. Surface‐supported cluster catalysis: Ensembles of metastable states run the show Wiley Interdisciplinary Reviews: Computational Molecular Science. 9. DOI: 10.1002/Wcms.1420  0.328
2019 Zhai H, Sautet P, Alexandrova AN. Global Optimization of Adsorbate Covered Supported Cluster Catalysts: The Case of Pt 7 H 10 CH 3 on α‐Al 2 O 3 Chemcatchem. 12: 762-770. DOI: 10.1002/Cctc.201901830  0.511
2018 Zhang Z, Jimenez-Izal E, Hermans I, Alexandrova AN. Dynamic Phase Diagram of Catalytic Surface of Hexagonal Boron Nitride in Conditions of Oxidative Dehydrogenation of Propane. The Journal of Physical Chemistry Letters. PMID 30557024 DOI: 10.1021/Acs.Jpclett.8B03373  0.638
2018 Zhai H, Alexandrova AN. Correction to "Local Fluxionality of Surface-Deposited Cluster Catalysts: The Case of Pt on AlO". The Journal of Physical Chemistry Letters. 6011. PMID 30281313 DOI: 10.1021/Acs.Jpclett.8B03007  0.341
2018 Zhai H, Alexandrova AN. Local Fluxionality of Surface-Deposited Cluster Catalysts: The Case of Pton AlO. The Journal of Physical Chemistry Letters. 1696-1702. PMID 29551071 DOI: 10.1021/Acs.Jpclett.8B00379  0.392
2018 Jimenez-Izal E, Alexandrova AN. Computational Design of Clusters for Catalysis. Annual Review of Physical Chemistry. PMID 29490204 DOI: 10.1146/Annurev-Physchem-050317-014216  0.37
2018 Thomas JC, Goronzy DP, Serino AC, Auluck HS, Irving OR, Jimenez-Izal E, Deirmenjian J, Machacek J, Sautet P, Alexandrova AN, Base T, Weiss PS. Acid-Base Control of Valency within Carboranedithiol Self-Assembled Monolayers: Molecules Do the Can-Can. Acs Nano. PMID 29393628 DOI: 10.1021/Acsnano.7B09011  0.491
2018 Jimenez-Izal E, Zhai H, Liu J, Alexandrova AN. Nanoalloying MgO-Deposited Pt Clusters with Si To Control the Selectivity of Alkane Dehydrogenation Acs Catalysis. 8: 8346-8356. DOI: 10.1021/Acscatal.8B02443  0.383
2018 Popov IA, Jimenez-Izal E, Alexandrova AN, Boldyrev AI. Multicenter Bonding Effects in Oxygen Vacancy in the Bulk and on the Surface of MgO The Journal of Physical Chemistry C. 122: 11933-11937. DOI: 10.1021/Acs.Jpcc.8B03118  0.507
2018 Baxter ET, Ha M, Cass AC, Zhai H, Alexandrova AN, Anderson SL. Diborane Interactions with Pt7/Alumina: Preparation of Size-Controlled Borated Pt Model Catalysts The Journal of Physical Chemistry C. 122: 1631-1644. DOI: 10.1021/Acs.Jpcc.7B10423  0.372
2017 Ha MA, Baxter ET, Cass A, Anderson SL, Alexandrova AN. Boron Switch for Selectivity of Catalytic Dehydrogenation on Size-Selected Pt clusters on Al2O3. Journal of the American Chemical Society. PMID 28756661 DOI: 10.1021/Jacs.7B05894  0.381
2017 Cui ZH, Jimenez-Izal E, Alexandrova AN. Prediction of Two-Dimensional Phase of Boron with Anisotropic Electric Conductivity. The Journal of Physical Chemistry Letters. PMID 28247758 DOI: 10.1021/Acs.Jpclett.7B00275  0.322
2017 Robinson PJ, Zhang X, McQueen TM, Bowen KH, Alexandrova AN. SmB6(-) Cluster Anion: Covalency Involving f-Orbitals. The Journal of Physical Chemistry. A. PMID 28182423 DOI: 10.1021/Acs.Jpca.7B00247  0.387
2017 Baxter ET, Ha M, Cass AC, Alexandrova AN, Anderson SL. Ethylene Dehydrogenation on Pt4,7,8 Clusters on Al2O3: Strong Cluster Size Dependence Linked to Preferred Catalyst Morphologies Acs Catalysis. 7: 3322-3335. DOI: 10.1021/Acscatal.7B00409  0.383
2017 Zhai H, Alexandrova AN. Fluxionality of Catalytic Clusters: When It Matters and How to Address It Acs Catalysis. 7: 1905-1911. DOI: 10.1021/Acscatal.6B03243  0.422
2017 Alexandrova AN. Divide-and-Conquer Chemical Bonding Models for Materials: A Tool for Materials Design at the Electronic Level Chemistry of Materials. 29: 8555-8565. DOI: 10.1021/Acs.Chemmater.7B03138  0.331
2016 Zhai H, Alexandrova AN. Ensemble-Average Representation of Pt Clusters in Conditions of Catalysis Accessed through GPU Accelerated Deep Neural Network Fitting Global Optimization. Journal of Chemical Theory and Computation. 12: 6213-6226. PMID 27951667 DOI: 10.1021/Acs.Jctc.6B00994  0.365
2016 Ugalde JM, Bultinck P, Bickelhaupt FM, Alexandrova AN. 4th International Conference on Chemical Bonding. The Journal of Physical Chemistry. A. 120: 9353-9356. PMID 27934326 DOI: 10.1021/Acs.Jpca.6B11179  0.382
2016 Valdez CE, Morgenstern A, Eberhart ME, Alexandrova AN. Predictive methods for computational metalloenzyme redesign - a test case with carboxypeptidase A. Physical Chemistry Chemical Physics : Pccp. PMID 27841396 DOI: 10.1039/C6Cp02247B  0.31
2016 Zhang X, Ganteför G, Alexandrova AN, Bowen K. Photoelectron spectroscopic and computational study of the PtMgH3,5(-) cluster anions. Physical Chemistry Chemical Physics : Pccp. PMID 27373793 DOI: 10.1039/C6Cp03243E  0.39
2016 Messina MS, Axtell JC, Wang Y, Chong P, Wixtrom AI, Kirlikovali KO, Upton BM, Hunter BM, Shafaat OS, Khan SI, Winkler JR, Gray HB, Alexandrova AN, Maynard HD, Spokoyny AM. Visible Light-Induced Olefin Activation using 3D Aromatic Boron-Rich Cluster Photooxidants. Journal of the American Chemical Society. PMID 27186856 DOI: 10.1021/Jacs.6B03568  0.37
2016 Ha MA, Alexandrova AN. Oxygen Vacancies of Anatase 101: Extreme Sensitivity to the Density Functional Theory Method. Journal of Chemical Theory and Computation. PMID 27163165 DOI: 10.1021/Acs.Jctc.6B00095  0.312
2015 Qiu J, Zeng G, Ha MA, Ge M, Lin Y, Hettick M, Hou B, Alexandrova AN, Javey A, Cronin SB. Correction to Artificial Photosynthesis on TiO2-Passivated InP Nanopillars. Nano Letters. PMID 26689351 DOI: 10.1021/Acs.Nanolett.5B05117  0.317
2015 Robinson PJ, Alexandrova AN. Assessing the Bonding Properties of Individual Molecular Orbitals. The Journal of Physical Chemistry. A. PMID 26616443 DOI: 10.1021/Acs.Jpca.5B09687  0.373
2015 Zhai H, Ha MA, Alexandrova AN. AFFCK: Adaptive Force-Field-Assisted ab Initio Coalescence Kick Method for Global Minimum Search. Journal of Chemical Theory and Computation. 11: 2385-93. PMID 26574433 DOI: 10.1021/Acs.Jctc.5B00065  0.373
2015 Jimenez-Izal E, Alexandrova AN. σ-Aromaticity in polyhydride complexes of Ru, Ir, Os, and Pt. Physical Chemistry Chemical Physics : Pccp. PMID 26414992 DOI: 10.1039/C5Cp04330A  0.362
2015 Zhang X, Robinson PJ, Ganteför G, Alexandrova A, Bowen KH. Photoelectron spectroscopic and theoretical study of the [HPd(η(2)-H2)](-) cluster anion. The Journal of Chemical Physics. 143: 094307. PMID 26342370 DOI: 10.1063/1.4929998  0.312
2015 Nechay MR, Valdez CE, Alexandrova AN. Computational treatment of metalloproteins. The Journal of Physical Chemistry. B. 119: 5945-56. PMID 25839835 DOI: 10.1021/Acs.Jpcb.5B00028  0.313
2015 Nandula A, Trinh QT, Saeys M, Alexandrova AN. Origin of extraordinary stability of square-planar carbon atoms in surface carbides of cobalt and nickel. Angewandte Chemie (International Ed. in English). 54: 5312-6. PMID 25809134 DOI: 10.1002/Anie.201501049  0.315
2015 Shen L, Dadras J, Alexandrova AN. Correction: Pure and Zn-doped Pt clusters go flat and upright on MgO(100). Physical Chemistry Chemical Physics : Pccp. 17: 11109. PMID 25806707 DOI: 10.1039/C5Cp90048D  0.323
2015 Nedd S, Alexandrova AN. The mechanism of the Pd-catalyzed formation of coumarins: a theoretical study. Physical Chemistry Chemical Physics : Pccp. 17: 1347-53. PMID 25424329 DOI: 10.1039/C4Cp03418J  0.303
2015 Dadras J, Shen L, Alexandrova A. Pt-Zn clusters on stoichiometric MgO(100) and TiO2(110): Dramatically different sintering behavior Journal of Physical Chemistry C. 119: 6047-6055. DOI: 10.1021/Jp512277X  0.384
2015 Dadras J, Jimenez-Izal E, Alexandrova AN. Alloying Pt Sub-nano-clusters with Boron: Sintering Preventative and Coke Antagonist? Acs Catalysis. 5: 5719-5727. DOI: 10.1021/Acscatal.5B01513  0.383
2015 Ha M, Dadras J, Alexandrova AN. Correction to Rutile-Deposited Pt–Pd Clusters: A Hypothesis Regarding the Stability at 50/50 Ratio Acs Catalysis. 5: 2910-2910. DOI: 10.1021/Acscatal.5B00578  0.387
2014 Zhang X, Liu G, Ganteför G, Bowen KH, Alexandrova AN. PtZnH5(-), A σ-Aromatic Cluster. The Journal of Physical Chemistry Letters. 5: 1596-601. PMID 26270102 DOI: 10.1021/Jz500322N  0.391
2014 Shen L, Dadras J, Alexandrova AN. Pure and Zn-doped Pt clusters go flat and upright on MgO(100). Physical Chemistry Chemical Physics : Pccp. 16: 26436-42. PMID 24901602 DOI: 10.1039/C4Cp01877J  0.411
2014 Zhang X, Ganteför G, Bowen KH, Alexandrova AN. The PtAl(-) and PtAl2(-) anions: theoretical and photoelectron spectroscopic characterization. The Journal of Chemical Physics. 140: 164316. PMID 24784279 DOI: 10.1063/1.4873160  0.355
2014 Ha MA, Dadras J, Alexandrova A. Rutile-deposited Pt-Pd clusters: A hypothesis regarding the stability at 50/50 ratio Acs Catalysis. 4: 3570-3580. DOI: 10.1021/Cs5011426  0.351
2013 Sparta M, Valdez CE, Alexandrova AN. Metal-dependent activity of Fe and Ni acireductone dioxygenases: How two electrons reroute the catalytic pathway Journal of Molecular Biology. 425: 3007-3018. PMID 23680285 DOI: 10.1016/J.Jmb.2013.05.001  0.332
2013 Baraldi C, Freguglia G, Tinti A, Sparta M, Alexandrova AN, Gamberini MC. IR, Raman and SERS spectra of propantheline bromide Spectrochimica Acta - Part a: Molecular and Biomolecular Spectroscopy. 103: 1-10. PMID 23228825 DOI: 10.1016/J.Saa.2012.10.070  0.304
2013 Zhang J, Alexandrova AN. The golden crown: A single Au atom that boosts the CO oxidation catalyzed by a palladium cluster on titania surfaces Journal of Physical Chemistry Letters. 4: 2250-2255. DOI: 10.1021/Jz400981A  0.352
2013 Alexandrova AN, Nechay MR, Lydon BR, Buchan DP, Yeh AJ, Tai MH, Kostrikin IP, Gabrielyan L. The same in the bulk but different as clusters: X(X = B, Al, Ga; Y = P, As) Chemical Physics Letters. 588: 37-42. DOI: 10.1016/J.Cplett.2013.10.003  0.353
2012 Zhang J, Alexandrova AN. Double σ-Aromaticity in a Surface-Deposited Cluster: Pd4 on TiO2 (110). The Journal of Physical Chemistry Letters. 3: 751-4. PMID 26286284 DOI: 10.1021/Jz300158S  0.339
2012 Sparta M, Shirvanyants D, Ding F, Dokholyan NV, Alexandrova AN. Hybrid dynamics simulation engine for metalloproteins Biophysical Journal. 103: 767-776. PMID 22947938 DOI: 10.1016/J.Bpj.2012.06.024  0.327
2012 Kuznetsov VI, Alexandrova AN, Hengge AC. Metavanadate at the active site of the phosphatase VHZ Journal of the American Chemical Society. 134: 14298-14301. PMID 22876963 DOI: 10.1021/Ja305579H  0.316
2012 Alexandrova AN, Nayhouse MJ, Huynh MT, Kuo JL, Melkonian AV, Chavez G, Hernando NM, Kowal MD, Liu CP. Selected AB4(2-/-) (A = C, Si, Ge; B = Al, Ga, In) ions: a battle between covalency and aromaticity, and prediction of square planar Si in SiIn4(2-/-). Physical Chemistry Chemical Physics : Pccp. 14: 14815-21. PMID 22868353 DOI: 10.1039/C2Cp41821E  0.351
2012 Zhang J, Sergeeva AP, Sparta M, Alexandrova AN. B13+ : a photodriven molecular Wankel engine. Angewandte Chemie (International Ed. in English). 51: 8512-5. PMID 22777910 DOI: 10.1002/Anie.201202674  0.636
2012 Alexandrova AN. Tug of war between AO-hybridization and aromaticity in dictating structures of Li-doped alkali clusters Chemical Physics Letters. 533: 1-5. DOI: 10.1016/J.Cplett.2012.02.075  0.372
2012 Zhang J, Sergeeva AP, Sparta M, Alexandrova AN. B 13 +: A photodriven molecular Wankel engine Angewandte Chemie - International Edition. 51: 8512-8515. DOI: 10.1002/anie.201202674  0.598
2011 Zhang J, Alexandrova AN. Structure, stability, and mobility of small Pd clusters on the stoichiometric and defective TiO2 (110) surfaces. The Journal of Chemical Physics. 135: 174702. PMID 22070312 DOI: 10.1063/1.3657833  0.336
2011 Alexandrova AN, Jorgensen WL. On the mechanism and rate of spontaneous decomposition of amino acids. The Journal of Physical Chemistry. B. 115: 13624-32. PMID 21995727 DOI: 10.1021/Jp2081808  0.48
2011 Alexandrova AN, Boldyrev AI, Li X, Sarkas HW, Hendricks JH, Arnold ST, Bowen KH. Lithium cluster anions: photoelectron spectroscopy and ab initio calculations. The Journal of Chemical Physics. 134: 044322. PMID 21280740 DOI: 10.1063/1.3532832  0.547
2011 Huynh MT, Alexandrova AN. Persistent covalency and planarity in the BnAl 6-n 2- and LiBnAl6-n - (n = 0-6) cluster ions Journal of Physical Chemistry Letters. 2: 2046-2051. DOI: 10.1021/Jz200865U  0.387
2010 Alexandrova AN. H·(H2O)n clusters: microsolvation of the hydrogen atom via molecular ab initio gradient embedded genetic algorithm (GEGA). The Journal of Physical Chemistry. A. 114: 12591-9. PMID 21077611 DOI: 10.1021/Jp1092543  0.352
2010 Alexandrova AN, Tully JC, Granucci G. Photochemistry of DNA fragments via semiclassical nonadiabatic dynamics. The Journal of Physical Chemistry. B. 114: 12116-28. PMID 20795696 DOI: 10.1021/Jp103322C  0.528
2009 Alexandrova AN, Jorgensen WL. Origin of the activity drop with the E50D variant of catalytic antibody 34E4 for Kemp elimination. The Journal of Physical Chemistry. B. 113: 497-504. PMID 19132861 DOI: 10.1021/Jp8076084  0.475
2008 Alexandrova AN, Röthlisberger D, Baker D, Jorgensen WL. Catalytic mechanism and performance of computationally designed enzymes for Kemp elimination. Journal of the American Chemical Society. 130: 15907-15. PMID 18975945 DOI: 10.1021/Ja804040S  0.479
2007 Jorgensen WL, Jensen KP, Alexandrova AN. Polarization Effects for Hydrogen-Bonded Complexes of Substituted Phenols with Water and Chloride Ion. Journal of Chemical Theory and Computation. 3: 1987-1992. PMID 21132092 DOI: 10.1021/Ct7001754  0.483
2007 Alexandrova AN, Jorgensen WL. Why urea eliminates ammonia rather than hydrolyzes in aqueous solution. The Journal of Physical Chemistry. B. 111: 720-30. PMID 17249815 DOI: 10.1021/Jp066478S  0.496
2006 Zubarev DY, Alexandrova AN, Boldyrev AI, Cui LF, Li X, Wang LS. On the structure and chemical bonding of Si6(2-) and Si6(2-) in NaSi6(-) upon Na+ coordination. The Journal of Chemical Physics. 124: 124305. PMID 16599672 DOI: 10.1063/1.2177254  0.704
2006 Alexandrova AN, Koyle E, Boldyrev AI. Theoretical study of hydrogenation of the doubly aromatic B7- cluster. Journal of Molecular Modeling. 12: 569-76. PMID 16261298 DOI: 10.1007/S00894-005-0035-5  0.53
2006 Alexandrova AN, Boldyrev AI, Zhai HJ, Wang LS. All-boron aromatic clusters as potential new inorganic ligands and building blocks in chemistry Coordination Chemistry Reviews. 250: 2811-2866. DOI: 10.1016/J.Ccr.2006.03.032  0.532
2005 Alexandrova AN, Boldyrev AI. Search for the Lin(0/+1/-1) (n = 5-7) Lowest-Energy Structures Using the ab Initio Gradient Embedded Genetic Algorithm (GEGA). Elucidation of the Chemical Bonding in the Lithium Clusters. Journal of Chemical Theory and Computation. 1: 566-80. PMID 26641677 DOI: 10.1021/Ct050093G  0.546
2005 Alexandrova AN, Boldyrev AI, Zhai HJ, Wang LS. Cu3C4-: a new sandwich molecule with two revolving C2(2-) units. The Journal of Physical Chemistry. A. 109: 562-70. PMID 16833380 DOI: 10.1021/Jp047384Q  0.503
2005 Alexandrova AN, Boldyrev AI, Zhai HJ, Wang LS. Photoelectron spectroscopy and ab initio study of the doubly antiaromatic B(6) (2-) dianion in the LiB(6) (-) cluster. The Journal of Chemical Physics. 122: 54313. PMID 15740328 DOI: 10.1063/1.1839575  0.57
2004 Alexandrova AN, Boldyrev AI, Fu YJ, Yang X, Wang XB, Wang LS. Structure of the Na(x)Cl(x+1) (-) (x=1-4) clusters via ab initio genetic algorithm and photoelectron spectroscopy. The Journal of Chemical Physics. 121: 5709-19. PMID 15366994 DOI: 10.1063/1.1783276  0.488
2004 Alexandrova AN, Boldyrev AI. Arachno, nido, and closo aromatic isomers of the Li6B6H6 molecule. Inorganic Chemistry. 43: 3588-92. PMID 15180411 DOI: 10.1021/Ic049835R  0.503
2004 Alexandrova AN, Zhai HJ, Wang LS, Boldyrev AI. Molecular wheel B8(2-) as a new inorganic ligand. photoelectron spectroscopy and ab initio characterization of LiB8(-). Inorganic Chemistry. 43: 3552-4. PMID 15180405 DOI: 10.1021/Ic049706A  0.539
2004 Alexandrova AN, Boldyrev AI, Zhai HJ, Wang LS. Electronic Structure, Isomerism, and Chemical Bonding in B 7 - and B 7 Journal of Physical Chemistry A. 108: 3509-3517. DOI: 10.1021/Jp037341U  0.528
2003 Zhai HJ, Alexandrova AN, Birch KA, Boldyrev AI, Wang LS. Hepta- and octacoordinate boron in molecular wheels of eight- and nine-atom boron clusters: observation and confirmation. Angewandte Chemie (International Ed. in English). 42: 6004-8. PMID 14679555 DOI: 10.1002/Anie.200351874  0.534
2003 Alexandrova AN, Birch KA, Boldyrev AI. Flattening the b(6)h(6)(2-) octahedron Ab initio prediction of a new family of planar all-boron aromatic molecules. Journal of the American Chemical Society. 125: 10786-7. PMID 12952448 DOI: 10.1002/CHIN.200349002  0.508
2003 Zhai HJ, Wang LS, Alexandrova AN, Boldyrev AI, Zakrzewski VG. Photoelectron Spectroscopy and ab Initio Study of B3 - and B4 - Anions and Their Neutrals Journal of Physical Chemistry A. 107: 9319-9328. DOI: 10.1021/Jp0357119  0.522
2003 Alexandrova AN, Boldyrev AI. σ-Aromaticity and σ-antiaromaticity in alkali metal and alkaline earth metal small clusters Journal of Physical Chemistry A. 107: 554-560. DOI: 10.1021/Jp027008A  0.533
2003 Alexandrova AN, Boldyrev AI, Zhai HJ, Wang LS, Steiner E, Fowler PW. Structure and bonding in B6 - and B6: Planarity and antiaromaticity Journal of Physical Chemistry A. 107: 1359-1369. DOI: 10.1021/Jp0268866  0.527
2003 Elliott B, Alexandrova AN, Boldyrev AI. Hydrogen trioxide anion: A possible atmospheric intermediate and path to oxygen-rich molecules Journal of Physical Chemistry A. 107: 1203-1206. DOI: 10.1021/Jp026126V  0.437
2002 Zhai HJ, Wang LS, Alexandrova AN, Boldyrev AI. Electronic structure and chemical bonding of B5 - and B5 by photoelectron spectroscopy and ab initio calculations Journal of Chemical Physics. 117: 7917-7924. DOI: 10.1063/1.1511184  0.55
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