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    89. Alexandrova, A. N. Divide-and-Conquer Chemical Bonding Models for Materials: a Tool for Materials Design at the Electronic Level. 2017, Chem. Mater., invited manuscript, submitted.



    88. 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, submitted.



    87. Lai, 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. High pressure studies of hard materials: volume deformation and strength anisotropy in orthohombic and tetragonal tungsten monoboride under non-hydrostatic compression. 2017, submitted.



    86. 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



    85. Jimenez-Izal, E.; Alexandrova, A. N. Computational Design of Clusters for Catalysis. 2017, Ann. Rev. Phys. Chem., invited article, accepted.



    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, Chemical Science, 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



    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



    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



    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



    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



    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



    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



    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



    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. 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


    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


    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


    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


    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


    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


    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


    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


    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

    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



    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


    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


    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


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


    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


    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


    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


    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


    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


    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


    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



    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