Publications


2017 2016 2015 2014 2013 2012 2011 2010 2009 2008 2007 2006 2005 2004 2003 2002 2001 2000 1999 1998 1997 1996 1995 1994
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2017

357. Long-Range Magnetic Response of Toroidal Boron Structures: B16 and [Co@B16]−/3− Species
Alvaro Muñoz-Castro, Ivan A. Popov, Alexander I. Boldyrev
Phys. Chem. Chem. Phys., 2017, DOI: 10.1039/C7CP04158F
356. Usefulness of the σ-Aromaticity and σ-Antiaromaticity Concepts for Clusters and Solid-State Compounds
Ivan A. Popov, Alyona A. Starikova, Dmitry V. Steglenko, Alexander I. Boldyrev
Chem. Eur. J., 2017, DOI: 10.1002/chem.201702035
355. A Stable Compound of Helium and Sodium at High Pressure
Xiao Dong, Artem R. Oganov, Alexander F. Goncharov, Elissaios Stavrou, Sergey Lobanov, Gabriele Saleh, Guang-Rui Qian, Qiang Zhu, Carlo Gatti, Volker L. Deringer, Richard Dronskowski, Xiang-Feng Zhou, Vitali B. Prakapenka, Zuzana Konôpková, Ivan A. Popov, Alexander I. Boldyrev and Hui-Tian Wang
Nat. Chem., 2017, 9, 440–445
(highlighted in Utah State Today, Chemistry World, GIZMODO, Carnegie Science, International Business Times, IFLSCIENCE!, ScienceAlert, AZOMATERIALS, EurekAlert!, SPACE.com)
354. B26: The Smallest Planar Boron Cluster with a Hexagonal Vacancy and a Complicated Potential Landscape
Xue-Mei Luo, Tian Jian, Long-Jiu Cheng, Wan-Lu Li, Qiang Chen, Rui Li, Hua-Jin Zhai, Si-Dian Li, Alexander I. Boldyrev, Jun Li, Lai-Sheng Wang
Chem. Phys. Lett., 2017, DOI: 10.1016/j.cplett.2016.12.051

2016

353. Peculiar All-Metal σ-Aromaticity of the [Au2Sb16]4− Anion in the Solid State
Ivan A. Popov, Fu-Xing Pan, Xue-Rui You, Lei-Jiao Li, Eduard Matito, Chao Liu, Hua-Jin Zhai, Zhong-Ming Sun, Alexander I. Boldyrev
Angew. Chem. Int. Ed., 2016, 55, 15344-15346 (communication)
353. Manganese-Centered Tubular Boron Cluster - MnB16-: A New Class of Transition-Metal Molecules
Tian Jian, Wan-Lu Li, Ivan A. Popov, Gary V. Lopez, Xin Chen, Alexander I. Boldyrev, Jun Li, Lai-Sheng Wang
J. Chem. Phys., 2016, 144, 154310
352. All-Metal Antiaromaticity in Sb4-Type Lanthanocene Anions
Xue Min, Ivan A. Popov, Fu-Xing Pan, Lei-Jiao Li, Eduard Matito, Zhong-Ming Sun, Lai-Sheng Wang, Alexander I. Boldyrev
Angew. Chem. Int. Ed., 2016, 55, 5531–5535 (communication, highlighted in Chemical & Engineering News: "Cyclic antimony complexes take aromaticity to a new level")
351. Two-Dimensional Magnetic Boron
Xiang-Feng Zhou, Artem R. Oganov, Zhenhai Wang, Ivan A. Popov, Alexander I. Boldyrev, and Hui-Tian Wang
Phys. Rev. B, 2016, 93, 085406
350. Beyond Organic Chemistry: Aromaticity in Atomic Clusters
Alexander I. Boldyrev and Lai-Sheng Wang
Phys. Chem. Chem. Phys., 2016, 18, 11589-11605
349. Antiferromagnetic Stabilization in the Ti8O12 Cluster
Xiaohu Yu, Artem R. Oganov, Ivan A. Popov, Guangrui Qian and Alexander I. Boldyrev
Angew. Chem. Int. Ed., 2016, 55, 1699-1703 (communication, highlighted in Skoltech News)
348. Nanoscale Stabilization of Zintl Compounds: 1D Ionic Li-P Double Helix Confined Inside a Carbon Nanotube
Alexander S. Ivanov, Tapas Kar and Alexander Boldyrev
Nanoscale, 2016, 8, 3454-3460
347. d-AO Spherical Aromaticity in Ce6O8
Xiaohu Yu, Artem R. Oganov, Ivan A. Popov and Alexander I. Boldyrev
J. Comput. Chem., 2016, 37, 103-109

2015

346. Classical and Multicenter Bonding in Boron: Two Faces of Boron
Ivan A. Popov, Alexander I. Boldyrev
In Boron. The Fifth Element.
Drahomír Hnyk and Michael L. McKee (Eds), Springer International Publishing, 2015, pp. 1-16 (Invited chapter)
345. Li4E8 (E = P, As, Sb, Bi) Clusters: The Quest for Realgar-Type [E8]4- Zintl Anions
Anton S. Nizovtsev, Alexander S. Ivanov, Alexander I. Boldyrev and Sergey N. Konchenko
Eur. J. Inorg. Chem., 2015, 5801-5807
344. Anion Photoelectron Spectroscopy and CASSCF/CASPT2/RASSI Study of Lan- (n=1, 3-7)
Alexander S. Ivanov, Xinxing Zhang, Haopeng Wang, Alexander I. Boldyrev, Gerd F. Gantefoer, Kit Hansell Bowen, Jr., and Ivan Ivan Černušàk
J. Phys. Chem. A, 2015, 119, 11293-11303
343. Cobalt-Centred Boron Molecular Drums with the Highest Coordination Number in the CoB16- Cluster
Ivan A. Popov, Tian Jian, Gary V. Lopez, Alexander I. Boldyrev and Lai-Sheng Wang
Nat. Commun., 2015, 6, 8654 (highlighted in the Chemical & Engineering News: "Cobalt-Boron Molecular Drum Beats Bonding Record" and ChemViews Magazine: "Record Coordination Number") and Utah State Today: "USU Chemists Observe Molecular 'Drum' that Beats Coordination Record") and N+1 Internet edition: "Molecular drum" beats coordination number record; CoB16- has been named one of the Molecules of the Year for 2015 by Chemical & Engineering News
342. Revealing Unusual Chemical Bonding in Planar Hyper-Coordinate Ni2Ge and Quasi-Planar Ni2Si Two-Dimensional Crystals
Li-Ming Yang, Ivan A. Popov, Thomas Frauenheim, Alexander I. Boldyrev, Thomas Heine, Vladimir Bačić and Eric Ganz
Phys. Chem. Chem. Phys., 2015, 17, 26043-26048
341. Aluminum Chain in Li2Al3H8- as Suggested by Photoelectron Spectroscopy and ab initio Calculations
Ivan A. Popov, Xinxing Zhang, Bryan W. Eichhorn, Alexander I. Boldyrev and Kit H. Bowen
Phys. Chem. Chem. Phys., 2015, 17, 26079-26083 (highlighted in the Atlas of Science as a summary entitled "Confirming Aluminum Homocatenation")
340. Ba and Sr Binary Phosphides: Synthesis, Crystal Structures, and Bonding Analysis
Juli-Anna Dolyniuk, Hua He, Alexander S. Ivanov, Alexander I. Boldyrev, Svilen Bobev, and Kirill Kovnir
Inorg. Chem., 2015, 54, 8608-8616
339. Recent developments and Future Prospects of All-Metal Aromatic Compounds
Jose M. Mercero, Alexander I. Boldyrev, Gabriel Merino and Jesus M. Ugalde
Chem. Soc. Rev., 2015, 44, 6519-6534.
338. Post-anti-van't Hoff-Le Bel Motif in Atomically Thin Germanium-Copper Alloy Film
Li-Ming Yang, Ivan A. Popov, Alexander I. Boldyrev, Thomas Heine, Thomas Frauenheim and Eric Ganz
Phys. Chem. Chem. Phys., 2015, 17, 17545-17551
337. Pseudo Jahn-Teller Origin of Buckling Distortions in Two-Dimensional Triazine-Based Graphitic Carbon Nitride (g-C3N4) Sheets
Alexander S. Ivanov, Evan Miller, Alexander I. Boldyrev, Yuichiro Kameoka, Tohru Sato, Kazuyoshi Tanaka
J. Phys. Chem. C., 2015, 119(21), 12008-12015
336. Homocatenation of Aluminum: Alkane-like Structures of Li2Al2H6 and Li3Al3H8
J. Tyler Gish, Ivan A. Popov and Alexander I. Boldyrev
Chem. Eur. J., 2015, 21, 5307-5310 (communication, designated as "Hot Paper" by CHEMISTRY - A European Journal. Featured on the Cover Profile (Chem. Eur. J., 2015, 21, 5261) and the Front Cover Page (Chem. Eur. J., 2015, 21, 5257).
335. Should Aromaticity Be Reserved For Only Benzene And Its Derivatives?
A. I. Boldyrev and L.-S. Wang
Chem. & Eng. News online 2015
334. Two-dimensional Cu2Si Monolayer with Planar Hexacoordinate Copper and Silicon Bonding
Li-Ming Yang, Vladimir Bačić, Ivan A. Popov, Alexander I. Boldyrev, Thomas Heine, Thomas Frauenheim, and Eric Ganz
J. Am. Chem. Soc., 2015, 137, 2757-2762 (highlighted in JACS SPOTLIGHTS: THE GRAPHENE MIMIC OF THE FUTURE? and Nanoscience News [University of Cambridge])
333. Assessing the Viability of Extended Nonmetal Atom Chains in MnF4n+2 (M=S and Se)
Ivan A. Popov, Boris B. Averkiev, Alyona A. Starikova, Alexander I. Boldyrev, Ruslan M. Minyaev, and Vladimir I. Minkin
Angew. Chem. Int. Ed., 2015, 54, 1476-1480 (communication, highlighted in Sciencing and Nanoscience News [University of Cambridge])
332. Supertetrahedral B80H20, C80H20, and Al80H20 Analogs of Dodecahedrane and their Substituted Molecules
Ruslan M. Minyaev, Ivan A. Popov, Vitaly V. Koval, Alexander I. Boldyrev, Vladimir I. Minkin
Struct. Chem., 2015, 26, 223-229

2014

331. A Photoelectron Spectroscopy and Ab Initio Study of the Structures and Chemical Bonding of the B25- Cluster
Zachary A. Piazza, Ivan A. Popov, Wei-Li Li, Rhitankar Pal, Xiao Cheng Zeng, Alexander I. Boldyrev, and Lai-Sheng Wang
J. Chem. Phys., 2014, 141, 034303
330. The I=X (X = O, N, C) Double Bond in Hypervalent Iodine Compounds: Is it Real?
Alexander S. Ivanov, Ivan A. Popov, Alexander I. Boldyrev, Viktor V. Zhdankin
Angew. Chem. Int. Ed., 2014, 53, 9617-9621 (communication, highlighted in Chemistry World)
329. Deciphering Aromaticity in Porphyrinoids via Adaptive Natural Density Partitioning
Alexander S. Ivanov and Alexander I. Boldyrev
Org. Biomol. Chem., 2014, 12(32), 6145-6150
328. Chemical Bonding in Inorganic Aromatic Compounds
Ivan A. Popov, Alexander I. Boldyrev
In The Chemical Bond. Chemical Bonding Across the Periodic Table.
G. Frenking and S. Shaik (Eds), Wiley-VCH, Weinheim, 2014, pp. 421-444 (Invited chapter)
327. All-Nitrogen Analogue of Ozone: Li3N3 Species
Jared K. Olson, Alexander S. Ivanov, and Alexander I. Boldyrev
Chem. Eur. J., 2014, 20, 6636-6640 (communication)
326. Understanding Boron through Size-Selected Clusters: Structure, Chemical Bonding, and Fluxionality
Alina P. Sergeeva, Ivan A. Popov, Zachary A. Piazza, Wei-Li Li, Constantin Romanescu, Lai-Sheng Wang, and Alexander I. Boldyrev
Acc. Chem. Res., 2014, 47, 1349-1358 (Invited Review)
325. Inorganic Double-Helix Nanotoroid of Simple Lithium-Phosphorus Species
Alexander S. Ivanov, Alexander I. Boldyrev, Gernot Frenking
Chem. Eur. J., 2014, 20, 2431-2435 (communication)
324. Stabilization of Cl-Cl- Anion Pair in the Gas Phase: Ab Initio Microsolvation Study
Alexander S. Ivanov, Gernot Frenking, Alexander I. Boldyrev
J. Phys. Chem. A, 2014, 118, 7375-7384 (Invited Article, Special Issue: K. D. Jordan Festschrift, highlighted in ChemistryViews Magazine)
323. Complexes Between Planar Boron Clusters and Transition Metals: A Photoelectron Spectroscopy and Ab Initio Study of CoB12- and RhB12-
Ivan A. Popov, Wei-Li Li, Zachary A. Piazza, Alexander I. Boldyrev, Lai-Sheng Wang
J. Phys. Chem. A, 2014, 118, 8098-8105 (Invited Article, Special Issue: A. W. Castleman, Jr. Festschrift)
2013

322. A Combined Photoelectron Spectroscopy and Ab Initio Study of the Quasi-Planar B24- Cluster
Ivan A. Popov, Zachary A. Piazza, Wei-Li Li, Lai-Sheng Wang, Alexander I. Boldyrev
J. Chem. Phys., 2013, 139, 144307
321. Structural Changes in the Series of Boron-Carbon Mixed Clusters CxB10-x- (x = 3-10) upon Substitution of Boron by Carbon
Ivan A. Popov, Valery F. Popov, Konstantin V. Bozhenko, Ivan Cernusak, Alexander I. Boldyrev
J. Chem. Phys., 2013, 139, 114307
320. On the way to the highest coordination number in the planar metal-centred aromatic Ta©B10- cluster: Evolution of the Structures of TaBn- (n=3-8)
Wei-Li Li, Alexander S. Ivanov, Jozef Federic, Constantin Romanescu, Ivan Cernusak, Alexander I. Boldyrev, Lai-Sheng Wang
J. Chem. Phys., 2013, 139, 104312
319. Aromaticity and Antiaromaticity in Inorganic Chemistry
Timur R. Galeev and Alexander I. Boldyrev
Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, from
Comprehensive Inorganic Chemistry II (Second Edition), Editors-in-Chief: Jan Reedijk and Kenneth Poeppelmeier, Amsterdam, 2013, pp 245-275 (invited chapter)
318. Geometric and electronic factors in the rational design of transition-metal-centered boron molecular wheels
Constantin Romanescu, Timur R. Galeev, Wei-Li Li, Alexander I. Boldyrev, and Lai-Sheng Wang
J. Chem. Phys., 2013, 138, 134315
317. "Benzation" of Graphene upon Addition of Monovalent Chemical Species
Ivan A. Popov, Yafei Li , Zhongfang Chen, Alexander Boldyrev
Phys. Chem. Chem. Phys., 2013, 15 (18), 6842 - 6848
316. Solid State Adaptive Natural Density Partitioning: A Tool for Deciphering Multi-center Bonding in Periodic Systems
Timur R. Galeev, Benjamin D. Dunnington, J.R. Schmidt, and Alexander I. Boldyrev
Phys. Chem. Chem. Phys., 2013, 15, 5022-5029.
315. Transition-Metal-Centered Monocyclic Boron Wheel Clusters (M©Bn): A New Class of Aromatic Borometallic Compounds
Constantin Romanescu, Timur R. Galeev, Wei-Li Li, Alexander I. Boldyrev, and Lai-Sheng Wang
Acc. Chem. Res., 2013, 46, 350-358
314. Planar to 3D Transition in the B6Hy Anions
Jared K. Olson and Alexander I. Boldyrev
J. Phys. Chem. A, 2013, 117, 1614-1620
313. Computational Probing of All-Boron Li2nB2nH2n+2 Polyenes
Ivan A. Popov, Alexander I. Boldyrev
Comp. Theor. Chem., 2013, 1004, 5-11
2012

312. Photoelectron spectroscopy and ab initio study of boron-carbon mixed clusters: CB9- and C2B8-
Timur R. Galeev, Wei-Li Li, Constantin Romanescu, Ivan Černušàk, Lai-Sheng Wang, and Alexander I. Boldyrev
J. Chem. Phys., 2012, 137, 234306
311. Reliable Predictions of Unusual Molecules
Alexander S. Ivanov and Alexander I. Boldyrev
Phys.Chem.Chem.Phys., 2012, 14, 15943-15952 (Invited Perspective Article, designated a "Hot Article" by Phys. Chem. Chem. Phys. journal)
310. B22- and B23- : All-Boron Analogues of Anthracene and Phenanthrene
Alina P. Sergeeva, Zachary A. Piazza, Constantin Romanescu, Wei-Li Li, Alexander I. Boldyrev, and Lai-Sheng Wang
J. Am. Chem. Soc., 2012, 134, 18065-18073
309. Si6-nCnH6 (n = 0-6) Series: When Do Silabenzenes Become Planar and Global Minima?
Alexander S. Ivanov and Alexander I. Boldyrev
J. Phys. Chem. A, 2012, 116(38), 9591-9598
308. Experimental and Computational Evidence of Octa- and Nona-Coordinated Planar Iron-Doped Boron Clusters: Fe©B8- and Fe©B9-
Constantin Romanescu, Timur R. Galeev, Alina P. Sergeeva, Wei-Li Li, Lai-Sheng Wang, Alexander I. Boldyrev
J. Organomet. Chem. 2012, 721-722, 148-154 (invited article)
307. On the Suppression Mechanism of the Pseudo-Jahn-Teller Effect in Middle E6 (E = P, As, Sb) Rings of Triple-Decker Sandwich Complexes
Alexander S. Ivanov, Konstantin V. Bozhenko and Alexander I. Boldyrev
Inorganic Chemistry, 2012, 51(16), 8868-8872
306. Inorganic Double-Helix Structures of Unusually Simple Li-P Species
Alexander S. Ivanov, Andrew J. Morris, Konstantin V. Bozhenko, Chris J. Pickard, Alexander I. Boldyrev
Angew. Chem. Int. Ed., 2012, 51, 33, 8330-8333 (communication, highlighted in Chemical & Engineering News, Thomas Young Centre [The London Centre for Theory and Simulation of Materials], science.compulenta.ru, and Utah State Today)
305. Analysis of Why Boron Avoids sp2 Hybridization and Classical Structures in the BnHn+2 Series
Edison Osorio, Jared K. Olson, William Tiznado, Alexander I. Boldyrev
Chem. Eur. J., 2012, 18, 9677-9681
304. Chemical Bonding in Coronene, Isocoronene, and Circumcoronene
Ivan A. Popov, Alexander I. Boldyrev
Eur. J. Org. Chem., 2012, 2012, 3485-3491
303. A photoelectron spectroscopy and ab initio study of B21-: Negatively charged boron clusters continue to be planar at 21
Zachary A. Piazza, Wei-Li Li, Constantin Romanescu, Alina P. Sergeeva, Lai-Sheng Wang, Alexander I. Boldyrev
J. Chem. Phys. 2012, 136, 104310
302. Observation of the Highest Coordination Number in Planar Species: Decacoordinated Ta©B10- and Nb©B10- Anions
Timur R. Galeev, Constantin Romanescu, Wei-Li Li, Lai-Sheng Wang, Alexander I. Boldyrev
Angew. Chem. Int. Ed., 2012, 51, 2101-2105 (communication, highlighted in Utah State Today, Chemistry World, Chemical & Engineering News, and Angew. Chem. Int. Ed.)
301. Deciphering Chemical Bonding in a BC3 Honeycomb Epitaxial Sheet
Ivan A. Popov, Alexander I. Boldyrev
J. Phys. Chem. C, 2012, 116, 3147-3152
300. Is Graphene Aromatic?
Ivan A. Popov, Konstantin V. Bozhenko, and Alexander I. Boldyrev
Nano Research, 2012, 5, 117-123 (highlighted in VerticalNews)
299. Electronic Transmutation: Boron Acquiring an Extra Electron Becomes 'Carbon'
Jared K. Olson, Alexander I. Boldyrev
Chem. Phys. Lett., 2012, 523, 83-86 (highlighted in VerticalNews)
298. Transition-Metal-Centered Nine-Membered Boron Rings: M©B9 and M©B9. (M = Rh, Ir)
Wei-Li Li, Constantin Romanescu, Timur R. Galeev, Zachary Piazza, Alexander I. Boldyrev, and Lai-Sheng Wang
J. Am. Chem. Soc., 2012, 134, 165-168 (communication)
297. Peculiar Transformations in the CxHxP4-x (x = 0-4) Series
Alexander S. Ivanov, Konstantin V. Bozhenko, and Alexander I. Boldyrev
J. Chem. Theory and Comput., 2012, 8(1),135-140
2011

296. Ab Initio Search for Global Minimum Structures of Neutral and Anionic B4H5 Clusters. Optical Isomerism in B4H5 and B4H5-
Jared K. Olson, Alexander I. Boldyrev
Chem. Phys. Lett. 2011, 517, 62-67
295. Ab Initio Study of Lithiation of the Si4- Cluster
Nancy Perez-Peralta and Alexander I. Boldyrev
J. Phys. Chem. A, 2011, 115, 11551-11558
294. Aluminum Avoids the Central Position in AlB9- and AlB10-: Photoelectron Spectroscopy and ab Initio Study
Wei-Li Li, Constantin Romanescu, Timur R. Galeev, Lai-Sheng Wang, and Alexander I. Boldyrev
J. Phys. Chem. A., 2011, 115, 10391-10397
293. Valence isoelectronic substitution in the B8- and B9- molecular wheels by an Al dopant atom: Umbrella-like structures of AlB7- and AlB8-
Timur R. Galeev, Constantin Romanescu, Wei-Li Li, Lai-Sheng Wang, and Alexander I. Boldyrev
J. Chem. Phys., 2011, 135, 104301 (cover page)
292. Aromatic Metal-Centered Monocyclic Boron Rings: Co©B8- and Ru©B9-
Constantin Romanescu, Timur R. Galeev, Wei-Li Li, Alexander I. Boldyrev, Lai-Sheng Wang
Angew. Chem. Int. Ed., 2011, 50, 9334-9337 (communication, highlighted in chemistryviews.org )
291. Planarity takes over in the CxHxP6-x (x = 0-6) series at x = 4
Timur R. Galeev and Alexander I. Boldyrev
Phys. Chem. Chem. Phys., 2011, 13, 20549-20556 (invited article)
290. All-boron analogues of aromatic hydrocarbons: B17- and B18-
Alina P. Sergeeva, Boris B. Averkiev, Hua-Jin Zhai, Alexander I. Boldyrev, and Lai-Sheng Wang
J. Chem. Phys., 2011, 134, 224304 (article selected for the JCP Editors' choice for 2011)
289. Ab initio characterization of the flexural B3H8- anion found in the reversible dehydrogenation
Jared K. Olson and Alexander I. Boldyrev
Comput. Theor. Chem., 2011, 967, 1-4
288. Rational Design of Small 3D Gold Clusters
Alina P. Sergeeva and Alexander I. Boldyrev
J. Clust. Sci., 2011, 22, 321-329 (invited article)
287. Deciphering the mystery of hexagon holes in an all-boron graphene α-sheet
Timur R. Galeev, Qiang Chen, Jin-Chang Guo, Hui Bai, Chang-Qing Miao, Hai-Gang Lu, Alina P. Sergeeva, Si-Dian Li and Alexander I. Boldyrev
Phys. Chem. Chem. Phys., 2011, 13, 11575-11578 (communication)
286. Planarization of B7- and B12- Clusters by Isoelectronic Substitution: AlB6- and AlB11-
Constantin Romanescu, Alina P. Sergeeva, Wei-Li Li, Alexander I. Boldyrev, and Lai-Sheng Wang
J. Am. Chem. Soc., 2011, 133, 8646-8653
285. Recent advances in aromaticity and antiaromaticity in transition-metal systems
Timur R. Galeev and Alexander I. Boldyrev
Annu. Rep. Prog. Chem., Sect. C, 2011, 107 (1), 124-147 (invited review)
284. Molecular wheel to monocyclic ring transition in boron-carbon mixed clusters C2B6- and C3B5-
Timur R. Galeev, Alexander S. Ivanov, Constantin Romanescu, Wei-Li Li, Konstantin V. Bozhenko, Lai-Sheng Wang and Alexander I. Boldyrev
Phys. Chem. Chem. Phys., 2011, 13 (19), 8805-8810 (communication)
283. Unravelling phenomenon of internal rotation in B13+ through chemical bonding analysis
Gerardo Martínez-Guajardo, Alina P. Sergeeva, Alexander I. Boldyrev, Thomas Heine, Jesus M. Ugalde and Gabriel Merino
Chem. Commun., 2011, 47, 6242-6244 (communication, cover page)
282. Lithium cluster anions: Photoelectron spectroscopy and ab initio calculations
Anastassia N. Alexandrova, Alexander I. Boldyrev, Xiang Li, Harry W. Sarkas, Jay H. Hendricks, Susan T. Arnold, and Kit H. Bowen
J. Chem. Phys., 2011, 134, 044322
281. Ab Initio Search for Global Minimum Structures of Neutral and Anionic B4H4 Clusters
Jared K. Olson and Alexander I. Boldyrev
Chem. Phys. 2011, 379, 1-5 (cover page)
280. Flattening a puckered cyclohexasilane ring by suppression of the pseudo-Jahn-Teller effect
Konstantin Pokhodnya, Christopher Olson, Xuliang Dai, Douglas L. Schulz, Philip Boudjouk, Alina P. Sergeeva, and Alexander I. Boldyrev
J. Chem. Phys., 2011, 134, 014105
279. Chemical Bonding and Aromaticity in Trinuclear Transition-Metal Halide Clusters
Philippe F. Weck, Alina P. Sergeeva, Eunja Kim, Alexander I. Boldyrev, and Kenneth R. Czerwinski
Inorg. Chem., 2011, 50, 1039-1046
2010

278. Multiple Aromaticity, Multiple Antiaromaticity, and Conflicting Aromaticity in Planar Clusters.
Dmitry Yu. Zubarev and Alexander I. Boldyrev
In Nanoclusters: A Bridge Across Disciplines. P. Jena and A. W. Castleman Jr., Ed.; Science & Technology of Atomic, Molecular, Condensed Matter & Biological Systems book series. Amsterdam: The Netherlands, 2010, pp. 219-267. (ISBN: 978-0-444-53440-8) (invited chapter)
277. Aromaticity in Metals: From Clusters to Solids
Alina P. Sergeeva and Alexander I. Boldyrev
In Aromaticity and Metal clusters. P. K. Chattaraj, Ed.; Atoms, Molecules, and Clusters. Structure, Reactivity, and Dynamics book series. CRC Press, Taylor & Francis Group, Boca Raton, 2010, pp. 55-68 (ISBN: 9781439813348) (invited chapter)
276. Planar to Linear Structural Transition in Small Boron-Carbon Mixed Clusters: CxB5-x- (x = 1-5)
Lei-Ming Wang, Boris B. Averkiev, Jordan A. Ramilowski, Wei Huang, Lai-Sheng Wang, and Alexander I. Boldyrev
J. Am. Chem. Soc., 2010, 132 (40), 14104-14112
275. δ-Bonding in the [Pd4(μ4-C9H9)(μ4-C8H8)]+ sandwich complex
Alina P. Sergeeva and Alexander I. Boldyrev
Phys. Chem. Chem. Phys., 2010, 12, 12050-12054 (communication)
274. Flattening a Puckered Pentasilacyclopentadienide Ring by Suppression of the Pseudo Jahn-Teller Effect.
Alina P. Sergeeva and Alexander I. Boldyrev
Organometallics 2010, 29, 3951-3954 (highlighted in VerticalNews)
273. Combined Experimental and Theoretical Investigation of Three-Dimensional, Nitrogen-Doped, Gallium Cluster Anions.
Haopeng Wang, Yeon Jae Ko, Kit H. Bowen, Alina P. Sergeeva, Boris B. Averkiev, Alexander I. Boldyrev
J. Phys. Chem. A. 2010, 114, 11070-11077
272. The Chemical bonding of Re3Cl9 and Re3Cl92- revealed by the Adaptive Natural Density Partitioning analyses.
Alina P. Sergeeva, Alexander I. Boldyrev
Comm. Inorg. Chem. 2010, 31, 2-12
271. All-Transition Metal Aromaticity and Antiaromaticity
Alina P. Sergeeva, Boris B. Averkiev, Alexander I. Boldyrev
In Metal-Metal Bonding. Structure and Bonding book series. G. Parkin, Ed.; Volume 136, Springer, Berlin/Heidelberg, 2010, pp. 275-306. (invited chapter)
270. A concentric planar doubly π-aromatic B19- cluster
Wei Huang, Alina P. Sergeeva, Hua-Jin Zhai, Boris B. Averkiev, Lai-Sheng Wang, Alexander I. Boldyrev
Nature Chem. 2010, 2, 202-206 (highlighted in Chemical & Engineering News, Chemistry World)
2009

269. Ab Initio Search for Global Minimum Structures of the Novel B3Hy (y=4-7) Neutral and Anionic Clusters
J. K. Olson and A. I. Boldyrev
Inorg. Chem. 2009, 48, 10060-10067
268. Multiple Aromaticity, Multiple Antiaromaticity, and Conflicting Aromaticity in Inorganic Systems
D. Yu. Zubarev and A. I. Boldyrev
in Computational Inorganic and Bioinorganic Chemistry, Ed. Edward I. Solomon, Robert A. Scott and R. Bruce King, Chistester, UK: John Wiley & Sons, Ltd, pp. 551-562, 2009, ISBN 978-0-470-69997-3. (invited chapter)
267. Experimental and theoretical investigations of CB8-: towards rational design of hypercoordinated planar chemical species
B. B. Averkiev, L. M. Wang, W. Huang, L. S. Wang and A. I. Boldyrev
Phys. Chem. Chem. Phys., 2009, 11, 9840-9849
266. Probing the Electronic Stability of Multiply Charged Anions: Sulfonated Pyrene Tri- and Tetraanions
X. B. Wang, A. P. Sergeeva, M. Massaouti, T. Karpuschkin, O. Hampe, A. I. Boldyrev, M. M. Kappes, L. S. Wang
J. Am. Chem. Soc. 2009, 131, 9836-9842
265. Photoelectron Spectroscopy of Cold Hydrated Sulfate Clusters, SO42-(H2O)n (n = 4-7): Temperature-Dependent Isomer Populations
X. B. Wang, A. P. Sergeeva, Ji.Yang, Xi. P. Xing, A. I. Boldyrev, L. S. Wang
J. Phys. Chem. A 2009, 113, 5567-5576
264. Experimental and theoretical investigation of three-dimensional nitrogen-doped aluminum clusters Al8N- and Al8N
L.-M. Wang, W. Huang, L. S. Wang, B. B. Averkiev, A. I. Boldyrev
J. Chem. Phys. 2009, 130, 134303-1-7
263. Multifold Aromaticity, Multifold Antiaromaticity, and Conflicting Aromaticity: Implications of Stability and Reactivity of Clusters
Zubarev, D. Yu., Sergeeva, A. P., and Boldyrev, A. I.
In Chemical Reactivity Theory. A Density Functional View. Chattaraj, P. K. , Ed.; CRC Press. Taylor & Francis Group: New York, 2009; pp 439-452. (invited chapter)
262. Deciphering Chemical Bonding in Golden Cages
D. Yu. Zubarev, A. I. Boldyrev
J. Phys. Chem. A, 2009, 113, 866-868 (cover page, highlighted in Chemical & Engineering News)
2008

261. Revealing Intuitively Assessable Chemical Bonding Patterns in Organic Aromatic Molecules via Adaptive Natural Density Partitioning
D. Yu. Zubarev, A. I. Boldyrev
J. Org. Chem. 2008, 73, 9251-9258
260. Developing paradigms of chemical bonding: adaptive natural density partitioning
D. Yu. Zubarev, A. I. Boldyrev
Phys. Chem. Chem. Phys. 2008, 10, 5207-5217
259. Comment on Instability of the Al42- 'All-Metal Aromatic' Ion and Its Implications
D. Yu. Zubarev, A. I. Boldyrev
J. Phys. Chem. A, 2008, 112, 7984-7985 (comment)
258. Carbon Avoids Hypercoordination in CB6-, CB62-, and C2B5- Planar Carbon-Boron Clusters
B. B. Averkiev, D. Yu. Zubarev, L.-M. Wang, W. Huang, L. S. Wang, A. I. Boldyrev
J. Am. Chem. Soc. 2008, 130, 9248-9250 (communication)
257. A Photoelectron Spectroscopic and Theoretical Study of B16- and B162-: An All-Boron Naphthalene
A. P. Sergeeva, D. Yu. Zubarev, H.-J. Zhai, A. I. Boldyrev, L. S. Wang
J. Am. Chem. Soc. 2008, 130, 7244-7246 (communication)
256. Negative electron binding energies observed in a triply charged anion: Photoelectron spectroscopy of 1-hydroxy-3,6,8-pyrene-trisulfonate.
J. Yang, X.-P. Xing, X.-B. Wang, L. S. Wang, A. P. Sergeeva, A. I. Boldyrev
J. Chem. Phys. 2008, 128, 091102-1-4
255. Photoelectron Spectroscopy and Ab Initio Study of the Structure and Bonding of Al7N- and Al7N
B. B. Averkiev, S. Call, A. I. Boldyrev, L. M. Wang, W. Huang, L. S. Wang
J. Phys. Chem. A, 2008, 112, 1873-1879 (cover page)
254. Aromaticity and Antiaromaticity in Transition-Metal Systems
D. Yu. Zubarev, B. B. Averkiev, H.-J. Zhai, L. S. Wang, A. I. Boldyrev
Phys. Chem. Chem. Phys. 2008, 10, 257-267 (perspective article, cover page)
253. Theoretical Design of Planar Molecules with a Nona- and Decacoordinate Central Atom
B. B. Averkiev, A. I. Boldyrev
Russian Journal of General Chemistry 2008, 78, 769-773 (invited article)
(Russian version: Rossiiskii Khimicheskii Zhurnal (Journal of the D.I. Mendeleev Russian Chemical Society) 2007, 51, 87-90)
2007

252. Hf3 Cluster is Triply (σ-, π-, and δ-) Aromatic in the Lowest D3h, 1A1' State
B. B. Averkiev, A. I. Boldyrev
J. Phys. Chem. A, 2007, 111, 12864-12866 (letter)
251. CB7-: Experimental and Theoretical Evidence against Hypercoordinate Planar Carbon.
L.-M. Wang, W. Huang, B. B. Averkiev, A. I. Boldyrev, L. S. Wang
Angew. Chem. Int. Ed. 2007, 46, 4550-4553
250. δ-Aromaticity in [Ta3O3]-.
H.-J. Zhai, B. B. Averkiev, D. Yu. Zubarev, L. S. Wang, A. I. Boldyrev
Angew. Chem. Int. Ed. 2007, 46, 4277-4280
249. Global Minimum Structure Searchers via Particle Swarm Optimization.
S. T. Call, D. Yu. Zubarev, A. I. Boldyrev
J. Comput. Chem. 2007, 28, 1177-1186
248. On the Chemical Bonding of Gold in Auro-Boron Oxide Clusters AunBO- (n = 1-3).
D. Yu. Zubarev, A. I. Boldyrev, J. Li, H.-J. Zhai, L. S. Wang
J. Phys. Chem. A, 2007, 111, 1648-1658
247. Probing the Structure and Bonding in Al6N- and Al6N by Photoelectron Spectroscopy and Ab Initio Calculations.
B. B. Averkiev, A. I. Boldyrev, X. Li, L. S. Wang
J. Phys. Chem. A, 2007, 111, 34-41
246. Comprehensive Analysis of Chemical Bonding in Boron Clusters.
D. Yu. Zubarev, A. I. Boldyrev
J. Comput. Chem. 2007, 28, 251-268 (cover page, issues 2,3,4)
2006

245. Planar Nitrogen-Doped Aluminum Clusters AlxN- (x=3-5).
B. B. Averkiev, A. I. Boldyrev, X. Li, L. S. Wang
J. Chem. Phys. 2006, 125, 124305-1-12
244. All-Boron Aromatic Clusters as Potential New Inorganic Ligands and Building Blocks in Chemistry.
A. N. Alexandrova, A. I. Boldyrev, H.-J. Zhai, L. S. Wang
Coord. Chem. Rev, 2006, 250, 2811-2866 (review)
243. Theoretical Study of Hydrogenation of the Doubly Aromatic B7- Cluster.
A. N. Alexandrova, E. Koyle, A. I. Boldyrev
J. Mol. Model. 2006, 12, 569-576
242. Theoretical Probing of Deltahedral closo-AuroBoranes BxAux2- (x=5-12).
D. Yu. Zubarev, J. Li, L. S. Wang, A. I. Boldyrev
Inorg. Chem., 2006, 45, 5269-5271 (communication)
241. Sn122-: Stannaspherene.
L. F. Cui, X. Huang, L.-M. Wang, D. Yu. Zubarev, A. I. Boldyrev, J. Li, L. S. Wang
J. Am. Chem. Soc., 2006, 128, 8390-8391 (communication)
240. Observation of Triatomic Species with Conflicting Aromaticity: AlSi2- and AlGe2-.
D. Yu. Zubarev, A. I. Boldyrev, X. Li, L. S. Wang
J. Phys. Chem. B, 2006, 110, 9743-9746 (communication)
239. On the Structure and Chemical Bonding of Si62- and Si62- in NaSi6- upon Na+ Coordination.
D. Yu. Zubarev, A. N. Alexandrova, A. I. Boldyrev, H.-J. Zhai, L. S. Wang
J. Chem. Phys., 2006, 124, 124305-1-124305-13
238. Gold Apes Hydrogen. The Structure and Bonding in the Planar B7Au2- and B7Au2 Clusters.
H.-J. Zhai, L. S. Wang, D. Yu. Zubarev, A. I. Boldyrev
J. Phys. Chem. A, 2006, 110, 1689-1693 (communication, cover page)
2005

237. MX3- Superhalogens (M=Be, Mg, Ca, X=Cl, Br): A Photoelectron Spectroscopic and Ab Initio Theoretical Study.
B. M. Elliott, E. Koyle, A. I. Boldyrev, X.-B. Wang, L. S. Wang
J. Phys. Chem. A, 2005, 109, 11560-11567
236. Chemical Bonding in Si52- and NaSi5- via Photoelectron Spectroscopy and Ab Initio Calculations .
D. Yu. Zubarev, A. I. Boldyrev, X. Li, L.-F. Cui, L. S. Wang
J. Phys. Chem. A, 2005, 109, 11385-11394
235. All-Metal Aromaticity and Antiaromaticity (Review).
A. I. Boldyrev, L. S. Wang
Chem. Rev., 2005, 105, 3716-3757 (review)
234. Search for the Lin0/+1/-1 (n=5-7) Lowest-Energy Structures Using the ab initio Gradient Embedded Genetic Algorithm (GEGA). Elucidation of the Chemical Bonding in Lithium Clusters.
A. N. Alexandrova, A. I. Boldyrev.
J. Chem. Theory and Comput. 2005, 1, 566-580
233. The Oxygen-Rich Carboxide Series: COn (n=3,4,5,6,7, or 8).
B. M. Elliott, A. I. Boldyrev
J. Phys. Chem. A, 2005, 109, 3722-3727
232. Appraisal of the Performance of Nonhibrid Density Functional Methods in Characterization of the Al4C molecule.
D. Yu. Zubarev, A. I. Boldyrev
J. Chem. Phys., 2005, 122, 144322-1-144322-7
231. Cu3C4-: A New Sandwich Molecule with Two Revolving C22- Units.
A. N. Alexandrova, A. I. Boldyrev, H.-J. Zhai, L. S. Wang
J. Phys. Chem. A, 2005, 109, 562-570 (cover page)
230. Photoelectron Spectroscopy and Ab Initio Study of the Doubly Antiaromatic B62- Dianion in the LiB6- Cluster.
A. N. Alexandrova, A. I. Boldyrev, H.-J. Zhai, L. S. Wang
J. Chem. Phys., 2005, 122, 054313-1-054313-8
229. Ab Initio Probing of the Aromatic Oxygen Cluster O42+.
B. M. Elliott, A. I. Boldyrev
J. Phys. Chem. A, 2005, 109, 236-239
2004

228. Multiple Aromaticity and Antiaromaticity in Silicon Clusters.
H.-J. Zhai, A. E. Kuznetsov, A. I. Boldyrev, L. S. Wang
ChemPhysChem, 2004, 5, 1885-1891
227. Structure of the NaxClx+1- (x=1-4) Clusters via Ab Initio Genetic Algorithm and Photoelectron Spectroscopy.
A. N. Alexandrova, A. I. Boldyrev, Y.-J. Fu, X. Yang, X.-B. Wang, L. S. Wang
J. Chem. Phys, 2004, 121, 5709-5719
226. Ozonic Acid and Its Ionic Salts: Ab Initio Probing of the O42- Dianion.
B. M. Elliott, A. I. Boldyrev
Inorg. Chem., 2004, 43, 4109-4111
225. Molecular Wheel B82- as a New Inorgani Ligand. Photoelectron Spectroscopy and Ab Initio Characterization of LiB8-.
A. N. Alexandrova, H.-J. Zhai, L. S. Wang, A. I. Boldyrev
Inorg. Chem., 2004, 43, 3552-3554
224. Arachno, Nido, and Closo Aromatic Isomers of the Li6B6H6 Molecule.
A. N. Alexandrova, A. I. Boldyrev
Inorg. Chem., 2004, 43, 3588-3517
223. Electronic Structure, Isomerizm, and Chemical Bonding in B7- and B7.
A. N. Alexandrova, A. I. Boldyrev, H.-J. Zhai, L. S. Wang
J. Phys. Chem., 2004, 108, 3509-3517
222. A Single π-Bond Captures 3, 4 and 5 Atoms.
A. E. Kuznetsov, A. I. Boldyrev
Chem. Phys. Lett., 2004, 388, 452-456
2003

221. Hepta- and Octacoordinated Boron in Molecular Wheels of Eight- and Nine-Atom Boron Clusters: Observation and Confirmation.
H.-J. Zhai, A. N. Alexandrova, K. A. Birch, A. I. Boldyrev, L. S. Wang
Angew. Chem. Int. Ed., 2003, 42, 6004-6008
220. Photoelectron Spectroscopy and Ab Initio Study of B3- and B4- Anions and Their Neutrals.
H.-J. Zhai, L. S. Wang, A. N. Alexandrova, A. I. Boldyrev, V. G. Zakrzewski
J. Phys. Chem. A, 2003, 107, 9319-9328
219. Flattening the B6H62- Octahedron. Ab Initio Prediction of the New Family of Planar All-Boron Aromatic Molecules.
Anastassia N. Alexandrova, K. Alexander Birch, Alexander I. Boldyrev
J. Am. Chem. Soc. Communications, 2003, 125, 10786-10787 (communication)
218. All-Metal Antiaromatic Molecule: Rectangular Al44- in the Li3Al4- Anion
A.E. Kuznetsov, K.A. Birch, A.I. Boldyrev, X. Li, H.-J. Zhai, L. S. Wang
Science, 300, 622 (2003).

217. Structure and Bonding in B6- and B6: Planarity and Antiaromaticity.
A.N. Alexandrova, A.I. Boldyrev, H.-J. Zhai, L. S. Wang, E. Steiner, P.W. Fowler.
J. Phys. Chem. A. 107, 1359-1369, 2003.

216. Hydrogen Trioxide Anion: A Possible Atmospheric Intermediate and Path to Oxygen-Rich Molecules.
Ben Elliott and Alexander I. Boldyrev
J. Phys. Chem. A. 2003, 107,1203-1206.

215. σ-Aromaticity and σ-Antiaromaticity in Alkali Metal and Alkaline Earth Metal Small Clusters.
A.N. Alexandrova, and A.I. Boldyrev
J. Phys. Chem. A, 107, 554-560 (2003).

214. Peculiar Antiaromatic Inorganic Clusters of Tetrapnictogen in Na+Pn4- (Pn = P, As, Sb) and Important Consequences for Hydrocarbons.
A.E. Kuznetsov, H.-J. Zhai, L. S. Wang, and A.I. Boldyrev
Inorg. Chem., 41, 6062-6070 (2002).

2002

213. On the Electronic Structure and Chemical Bonding of B5- and B5 by Photoelectron Spectroscopy and Ab Initio Calculations.
H.-J. Zhai, L. S. Wang, A.N. Alexandrova, and A.I. Boldyrev
J. Chem. Phys. 117, 7917-7924 (2002).

212. Al62--Fusion of Two Aromatic Al3- Units. A Combined Photoelectron Spectroscopy and Ab Initio Study of M+[Al62-] (M = Li, Na, K, Cu, and Au).
A.E. Kuznetsov, A.I. Boldyrev, H.-J. Zhai, X. Li, and L. S. Wang
J. Am. Chem. Soc., 124, 11791-11801 (2002).

211. Search for Ionic Orthocarbonates. Ab Initio Study of Na4CO4.
M. Al-Shemali and A.I. Boldyrev.
J. Phys. Chem. A. 106, 8951-8954 (2002).

210. Theoretical Evidence of Aromaticity in X3- (X = B, Al, Ga) Species.
A.E. Kuznetsov and A.I. Boldyrev.
Struct. Chem., 13, 141-148 (2002).

209. A Peculiar Transformation of Non-Aromatic Al4Cl4(NH3)4 Into Aromatic Na2Al4Cl4(NH3)4.
A.E. Kuznetsov and A.I. Boldyrev.
Inorg. Chem., 41, 3596-3598 (2002) (communication)

208. In Search of Covalently-Bound Tetra- and Penta-Oxygen Species: A Photoelectron Spectroscopis and Ab Initio Investigation of MO4- and MO5- (M = Li, Na, K, Cs).
H.-J. Zhai, X. Yang, X.-B. Wang, L. S. Wang, B. Elliott, and A.I. Boldyrev.
J. Amer. Chem. Soc. 124, 6742-6750 (2002).

207. Probing the Electronic Structure and Aromaticity of Pentapnictogen Cluster Anions Pn5- (Pn = P, As, Sb, and Bi) Using Photoelectron Spectroscopy and Ab Initio Calculations.
H.-J. Zhai, L. S. Wang, A.E. Kuznetsov, and A.I. Boldyrev.
J. Phys. Chem., 106, 5600-5606 (2002).

206. Ab Initio Structure of the (Na2[CAl4])2 Dimer. Next Step Towards Solid Materials Containing Tetracoordinate Planar Carbon.
G.D. Geske and A.I. Boldyrev.
Inorg. Chem., 41, 2795-2798 (2002).

205. Electronic Structure and Chemical Bonding in Nonstoichiometric Molecules: Al3X2- (X = C, Si, Ge). A Photoelectron Spectroscopy and Ab Initio Study.
X. Li, L. S. Wang, N.A. Cannon, and A.I. Boldyrev
J. Chem. Phys. 116, 1330-1338 (2002).

204. On the Resonance Energy in New All-Metal Aromatic Molecules.
A.I. Boldyrev and A. E. Kuznetsov.
Inorg. Chem., 41, 532-537 (2002).

2001

203. Beyond Classical Stoichiometry: Experiment and Theory (Feature Article).
A.I. Boldyrev and L. S. Wang.
J. Phys. Chem. A, 105, 10759-10775 (2001) (feature article)

202. Aromatic Mercury Clusters in Ancient Amalgams.
A.E. Kuznetsov, J.D. Corbett, L. S. Wang, A.I. Boldyrev.
Angew. Chem. Int. Ed. 40, 3369-3372 (2001).

201. On the Aromaticity of Square Planar Ga42- and In42- in Gaseous NaGa4- and NaIn4- Clusters.
A.E. Kuznetsov, A.I. Boldyrev, X. Li, L. S. Wang.
J. Am. Chem. Soc. 123, 8825-8831 (2001).

200. Experimental and Theoretical Observation of Aromaticity in Hetero-cyclic XAl3- (X=Si, Ge, Sn, Pb) Systems.
X. Li, H.-F. Zhang, A.E. Kuznetsov, N.A. Cannon, L. S. Wang, A.I. Boldyrev.
Angew. Chem. Int. Ed. 40, 1867-1870 (2001).

199. Observation of All-Metal Aromatic Molecules.
X. Li, A.E. Kuznetsov, H.-F. Zhang, A.I. Boldyrev, L. S. Wang.
Science, 291, 859-861 (2001).

2000

198. On the Origin of Planarity in Al5- and Al5 Clusters: The Importance of a Four-Center Peripheral Bond.
G. D. Geske, A. I. Boldyrev, X. Li, H-F. Zhang, L. S. Wang.
J. Chem. Phys. 113, 5130 (2000).

197. Pentaatomic Tetracoordinate Planar Carbon [CAl4]2-: A New Chemistry Structural Unit and Its Salt Complexes.
X. Li, H-F. Zhang, L. S. Wang, G. D. Geske, and A. I. Boldyrev.
Angew. Chem. Int. Ed., 39, 3630 (2000).

196. Experimental Observation of Pentaatomic Tetracoordinate Planar Si- and Ge-containing Molecules: MAl4- and MAl4 (M=Si, Ge).
A. I. Boldyrev, X. Li, and L. S. Wang.
Angew. Chem. Int. Ed., 39, 3307 (2000).

195. The Electronic Structure and Chemical Bonding of Aluminum Acetylide: Al2C2 and Al2C2-. An Experimental and Theoretical Investigation.
N. A. Cannon, A. I. Boldyrev, X. Li, and L. S. Wang.
J. Chem. Phys., 113, 2671 (2000).

194. Napoleon Hat Structure of Tetraatomic Molecules. A Combined Photoelectron Spectroscopy and Ab Initio Study of CAlSi2- and Its Neutral.
A. I. Boldyrev, X. Li, and L. S. Wang.
J. Phys. Chem. A, 104, 5358 (2000).

193. Vibrationally Resolved Photoelectron Spectra of CuCN- and AgCN- and Ab Initio Studies of the Structure and Bonding in CuCN.
A. I. Boldyrev, X. Li, and L. S. Wang.
J. Chem. Phys., 112. 3627 (2000).

192. Experimental Observation of Pentaatomic Tetracoodinated Planar Carbon Containing Molecules.
L. S. Wang, A. I. Boldyrev, X. Li, and J. Simons.
J. Am. Chem. Soc.,122, 7681 (2000).

1999

191. π- and σ-Coordinated Al in AlC2- and AlCSi-. A Combined Photoelectron Spectroscopy and Ab Initio Study.
A. I. Boldyrev, J. Simons, X. Li, and L. S. Wang.
J. Am. Chem. Soc., 121, 10193 (1999).

190. The Electronic Structure and Chemical Bonding of Hypermetallic Al5C by Ab initio Calculations and Anion Photoelectron Spectroscopy.
A. I. Boldyrev, J. Simons, X. Li, and L. S. Wang.
J. Chem. Phys., 111, 5993 (1999).

189. Tetracoordinate Planar Carbon in the Al4C- Anion. A Combined Photoelectron Spectroscopy and Ab Initio Study.
X. Li, W. Chen, L. S. Wang, A. I. Boldyrev, and J. Simons.
J. Am Chem. Soc., 121, 6033 (1999).

188. On the Possibility of Mixed Rydberg-Covalent Bonds.
A. I. Boldyrev and J. Simons.
J. Phys. Chem., 103, 3575 (1999).

187. A Combined Photoelectron Spectroscopy and Ab Initio Study of the Hypermetallic Al3C Molecules.
A. I. Boldyrev, J. Simons, X. Li, W. Chen, and L. S. Wang.
J. Chem. Phys.,110, 8980 (1999).

186. Endothermic Formation of a Chemical Bond by Entropic Stabilization: Difluoronitroxide Radical in Solid Argon.
E. Ya. Misochko, A. V. Akimov, I. U. Goldschleger, A. I. Boldyrev, and C. A. Wight.
J. Am. Chem. Soc., 121, 405 (1999).

185. First Experimental Photoelectron Spectra of Superhalogens and Their Theoretical Interpretations.
X.-B. Wang, C.-F. Ding, L. S. Wang, A. I. Boldyrev, and J. Simons.
J. Chem. Phys., 110, 4763 (1999).

184. Inversion in the Relative Stabilities of HBO and BOH upon Ionization.
A. I. Boldyrev and J. Simons.
J. Chem. Phys., 110, 3765 (1999).

1998

183. Laser Photolysis of Matrix-Isolated Methyl Nitrate: Experimental and Theoretical Characterization of the Infrared Spectrum of Imine Peroxide (HNOO).
P. Ling, A. I. Boldyrev, J. Simons, and C. A. Wight.
J. Am. Chem. Soc., 120, 12327 (1998).

182. Photoionization Spectroscopy and All-Electron Ab Initio Study of LiCa.
L. M. Russon, G. K. Rothschopf, M. D. Morse, A. I. Boldyrev and J. Simons.
J. Chem. Phys., 109, 6655 (1998).

181. Tetracoordinate Planar Carbon in Pentaatomic Molecules.
A. I. Boldyrev and J. Simons.
J. Am. Chem. Soc., 120, 7967 (1998).

180. Ab Initio Study of the Stabilization of Multiply Charged Anions in Water.
E. Stefanovich, A. I. Boldyrev, T. Troung and J. Simons.
J. Phys. Chem., 102, 4205 (1998).

179. On the Ground Electronic States of TiF and TiCl.
A. I. Boldyrev and J. Simons.
J. Mol. Spectrosc.,188, 138 (1998).

178. On the Ground Electronic State of Copper Silicide and Its Ions.
A. I. Boldyrev, J. Simons, J. J. Scherer, J. B. Paul, C. P. Collier and R. J. Saykally.
J. Chem. Phys.,108, 5728 (1998).

1997

177. Ab Initio Study of the Bonding of Zinc Atoms to First and Second Row Main Group Atoms.
A. I. Boldyrev and J. Simons.
Mol. Phys., 92, 365 (1997).

176. Adiabatic Electron Affinities of Small Superhalogens: LiF2, LiCl2, NaF2, and NaCl2.
G. L. Gutsev, R. J. Bartlett, A. I. Boldyrev and J. Simons.
J. Chem. Phys., 107, 3867 (1997).

175. Periodic Table of Diatomic Molecules. Part A. Diatomics of Main Group Elements. Part B. Diatomics Composed from One Main Group Element and One Transition Metal Atom. Part C. Diatomics of Transition Metals.
A. I. Boldyrev and J. Simons.
John Wiley&Sons, Ltd., London, UK, 1997.

174. Polyhedral Ionic Molecules.
A. I. Boldyrev and J. Simons.
J. Am. Chem. Soc., 119, 4618 (1997).

173. Peculiar Structures of Small Magnesium Carbide Clusters: MgC2, (MgC2)2 and (MgC2)4.
A. I. Boldyrev and J. Simons.
J. Phys. Chem. A, 101, 2215 (1997).

172. Ab Initio Predictions of New Carbon Hypermagnesium Species: Mg2C and Mg3C.
A. I. Boldyrev and J. Simons.
J. Phys. Chem. A, 101, 902 (1997).

1996

171. Autodetachment Spectroscopy and Dynamics of Vibrationally Excited Dipole Bound States of CCCH2-.
K. Yokoyama, G.W. Leach, J.B. Kim, W.C. Lineberger , A.I. Boldyrev and M. Gutowski.
J. Chem. Phys., 105, 10706 (1996).

170. Small Multiply Charged Anions as Building Blocks in Chemistry. (Review).
A. I. Boldyrev, M. Gutowski and J. Simons.
Acc. Chem. Res., 29, 497 (1996).

169. Predictions of Ground States of LiGa and NaGa.
A. I. Boldyrev and J. Simons.
Chem. Phys. Lett., 262, 807 (1996).

168. The Contribution of Electron Correlation to the Stability of Dipole-Bound Anionic States.
M. Gutowski, P. Skurski, A. I. Boldyrev, J. Simons and K. Jordan.
Phys. Rev. A, 54, 1906 (1996).

167. Why Are (MgO)n Clusters and Crystalline MgO So Reactive?
A. I. Boldyrev and J. Simons.
J. Phys. Chem., 100, 8023 (1996).

166. Properties of Closed-Shell, Octahedral, Multiply-Charged Hexafluorometalates MF63-, M=Sc, Y, La, ZrF62-, and TaF6-.
M. Gutowski, A. I. Boldyrev, J. Simons, J. Rak and J. Blazejowski.
J. Am. Chem. Soc., 118, 1173 (1996).

1995

165. Ab Initio Study of the Strong Binding of BeO to Li, Be and B Atoms in the Hyperstoichiometric LiOBe, BeOBe and BeOB Molecules.
A. I. Boldyrev, and J. Simons.
J. Phys. Chem., 99, 15041 (1995).

164. The Potential Energy Surface and Vibrational Frequencies of Carbonic Acid.
C. A. Wight and A. I. Boldyrev.
J. Phys. Chem., 99, 12125 (1995).

163. Ab Initio Study of the Hypermagnesium Mg2O+ and Mg3O+ Cations.
A. I. Boldyrev, J. Simons, and P. v. R. Schleyer.
Chem. Phys. Lett., 233, 266 (1995).

162. The Structure, Symmetry, and Properties of Non-Rigid Molecules.
(Review).
A. I. Boldyrev
in Structure and Dynamics of Non-Rigid Molecular Systems, ed. Y.G. Smeyers, Kluver Academic Publishers, Netherlands, 1995, p.1-45.

161. Ab Initio Vibration-Rotation-Tunneling-Spectra and Dynamics of H2F- and its Isotopomers.
A. I. Boldyrev, J. Simons, G. V. Mil'nikov, V. A. Benderskii, S. Yu. Grebenshchikov and E. V. Vetoshkin.
J. Chem. Phys. 102, 1295 (1995).

160. Ab Initio Energies and Tunneling Lifetimes of the Doubly Charged AH2+ (A=Mg-Ar) Diatomics.
V. V. Nefedova, A. I. Boldyrev and J. Simons.
Int. J. Quant. Chem., 55, 441 (1995).

1994

159. Periodicity and Peculiarity in 120 First and Second Row Diatomic Molecules.
A. I. Boldyrev, N. Gonzales and J. Simons.
J. Phys. Chem. 98, 9931 (1994).

158. Interaction of an Aluminum Atom With an Alkaline Earth Atom: Spectroscopic and Ab Initio Investigations of AlCa.
J. M. Behm, M. D. Morse, A. I. Boldyrev, and J. Simons
J. Chem. Phys. 101, 5441 (1994).

157. A Combined Experimental and Theoretical Study of the Neutral, Cationic and Anionic Si3N Cluster Molecule.
N. Goldberg, M. Iraqi, H. Schwarz, A. I. Boldyrev and J. Simons.
J. Chem. Phys. 101, 2871 (1994).

156. Vertical Electron Detachment Energies for Octahedral Closed-Shell Multiply Charged Anions.
M. Gutowski, A. I. Boldyrev, J. V. Ortiz, J. Simons.
J. Am. Chem. Soc. 116, 9262 (1994).

155. Isolated SO42- and PO43- Anions Do Not Exist.
A. I. Boldyrev and J. Simons
J. Phys. Chem. 98, 2298 (1994).

154. Vertical and Adiabatical Ionization Energies and Electron Affinities of New SinC and SinO (n=1-3) Molecules.
A. I. Boldyrev, J. Simons, V. G. Zakrzewski and W. von Niessen.
J. Phys. Chem. 98, 1427 (1994).

153. Erratum: Ab initio study of geometrically metastable multiprotonated species: MHnk+ [J. Chem. Phys. 97, 4272 (1992)].
A. I. Boldyrev. and J. Simons.
J. Chem. Phys. 99, 769 (1993).

152. Ab Initio Study of the Electronic Structure of LiX, LiX+ and LiX- (X=Li-F; Na-Cl).
A. I. Boldyrev, J. Simons and P. v. R. Schleyer
J. Chem. Phys. 99, 8793 (1993).

151. Vertical and Adiabatical Ionization Potentials of MHk+1- Anions. Ab initio Study of the Structure and Stability of Hypervalent MHk+1 molecules.
A. I. Boldyrev and J. Simons.
J. Chem. Phys. 99, 4628 (1993).

150. Green Function Calculation of Ionization Energies of Hypermetallic Molecules.
V. G. Zakrzewski, W. v. Niessen, A. I. Boldyrev and P. v. R. Schleyer.
Chem. Phys. 174, 167 (1993).

149. Ab initio Study of the Si2O and Si3O Molecules.
A. I. Boldyrev and J. Simons.
J. Phys. Chem. 97, 5875 (1993).

148. Graphical Description of the Symmetries of Potential Energy Surfaces.
V. V. Nefedova, A. I. Boldyrev and J. Simons.
J. Chem. Phys. 98, 8801 (1993).

147. Ab initio Study of Low Lying Electronic States of XP (X=Li-B; Na-Si).
A. I. Boldyrev and J. Simons.
J. Phys. Chem., 97, 6149 (1993).

146. Theoretical Search for Small Linear Doubly Charged Anions.
A. I. Boldyrev and J. Simons.
J. Chem. Phys. 98, 4745 (1993).

145. Diatomic Molecules Containing Electropositive Atoms Favor High-Spin States.
A. I. Boldyrev, J. Simons.
J. Phys. Chem., 97, 1526 (1993).

144. Additions and Corrections. Rydberg Bonding in (NH4)2.
A. I. Boldyrev and J. Simons.
J. Phys. Chem. 97, 1470 (1993).

143. Macrocyclic Planar Square Tetraalkylnyl Tetraiodonium Salts: Structures, Stabilities and Vibrational Frequencies via Ab Initio Calculations.
A. I. Boldyrev, V. V. Zhdankin, J. Simons and P. J. Stang.
J. Am. Chem. Soc. 114, 10569 (1992).

142. Theoretical Search of the Large Rydberg Molecules: NH3CH3, NH2(CH3)2, NH(CH3)3 and N(CH3)4.
A. I. Boldyrev and J. Simons
J. Chem. Phys. , 97, 6621 (1992).

141. Green Function Calculations of Ionization Energies of Hyperalkali Molecules.
V. G. Zakrzewski, W. v. Niessen, A. I. Boldyrev and P. v. R. Schleyer.
Chem. Phys. Lett. 197, 195 (1992).

140. Rydberg Bonding in (NH4)2.
A. I. Boldyrev and J. Simons
J. Phys. Chem., 96, 8840 (1992).

139. Ab initio Study of Geometrically Metastable Multiprotonated Species: MHnk+.
A. I. Boldyrev and J. Simons
J. Chem. Phys., 97, 4272 (1992).

138. Is TeF82- the MXn2- Dianon with the Largest Electron Detachment Energy (5 eV)?
A. I. Boldyrev and J. Simons.
J. Chem. Phys., 97, 2826 (1992).

137. Planar Tetracoordinated Silicon and Phosphorus Geometries in Polynitrogen-Substituted [5,5,5,5]-fenestrenes.
A. I. Boldyrev, P. v. R. Schleyer and R. Keese.
Mendeleev Comm. N3, 93 (1992).

136. Ab initio Study Superalkalis. First Ionization Potentials and Thermodynamic Stability. Inversion in the Relative Stabilities of HBO and BOH upon Ionization.
A. I. Boldyrev and J. Simons.
J. Chem. Phys., 110, 3765 (1999).

135. Ab initio Prediction of the Structures and Stabilities of the Hypermagnesium Molecules: Mg2O, Mg3O and Mg4O.
A. I. Boldyrev, I. L. Shamovskii and P. v. R. Schleyer.
J. Am. Chem. Soc., 114, 6469 (1992).

134. Ab initio Investigation of the Structures and Stabilities of CH2N2, CHFN2 and CF2N2 Isomers. Important Consequences of MP2 Optimizations.
A. I. Boldyrev, P. v. R. Schleyer, D. Higgins, C. Thomson and S. S. Kramarenko.
J. Comput. Chem., 13, 1066 (1992).

133. Auger Electron Spectroscopy and Electron Energy-Loss Spectroscopy Study of Ferromagnetic Carbon.
Yu. M. Shul'ga, A. I. Boldyrev and A. A. Ovchinnikov.
Chem. Phys. Lett., 189, 577 (1992).

132. Ab initio Prediction of the Structures and Stabilities of the Hyperaluminium Molecules: Al3O and Square-Planar Al4O.
A. I. Boldyrev and P. v. R. Schleyer.
J. Am. Chem. Soc., 113, 9045 (1991).

131. A New, General Strategy for Achieving Planar Tetracoordinate Geometries for Carbon and Other Second Row Periodic Elements.
P. v. R. Schleyer and A. I. Boldyrev.
J. Chem. Soc., Chem. Comm., 1536 (1991).

130. The First Ionization Potentials of Some MHk+1- and M2H2k+1- Anions Calculated by a Green's Function Method.
A. I. Boldyrev and W. von Niessen.
Chem. Phys., 155, 71 (1991).

129. On the Existence of Free Doubly Negative Molecular Ions.
H.-G. Weikert, L. S. Cederbaum, F. Tarantelli and A. I. Boldyrev.
Zeitschrift fur Physik D, 18, 299 (1991).

128. Quantum-Chemical Study of the Self-Localization of Excited States in Even Trans-Polyenes.
A. V. Ulitskii and A. I. Boldyrev.
Zh. Fiz. Khim. (Russ.) 65, 392 (1992).

127. Quantum-Chemical Study of the Interaction of a Donor Dopant with a Trans-Polyene.
A. V. Ulitskii and A. I. Boldyrev
Zh. Fiz. Khim. (Russ.) 65, 385 (1991).

126. A Nonempirical Study of Isomerization in the FClO-FOCl system.
V. L. Pershin, A. I. Boldyrev, and O. P. Charkin.
Zh. Strukt. Khim.(Russ.) 31, N4, p.8 (1990).

125. Potential Energy Surface for the Conversion of Diazirine into Diazomethane.
S. S. Kramarenko, A. I. Boldyrev, B. I. Stepanov, M. V. Korolev and V. V. Redchenko.
Zh. Fiz. Khim. (Russ.) 64, 2413 (1990).

124. Ab initio Study of Structure, Stability and Ionization Potentials of the Anions PF6- and P2F11-.
C. Kolmel, G. Palm, R. Ahlrichs, M. Bar and A. I. Boldyrev.
Chem. Phys. Lett., 173, 151 (1990).

123. The Electron Affinity of LiBO2 and the Structure of its Negative Ion, LiBO2-.
A. I. Boldyrev and P. v. R. Schleyer.
Chem. Phys. Lett., 172, 193 (1990).

122. Theoretical Investigation of the F 1s Line in X-ray Photoelectron Spectra of PF5 and XeF6 Molecules.
G. L. Gutsev and A. I. Boldyrev.
J. Electron Spectrosc. and Relat. Phenom., 50, 103 (1990).

121. The Upper Ionization Potentials of F-, LiF2-, BeF3-, BO2-, AlO2- and NO3- Ions Calculated by Green's Function Methods.
V. G. Zakrzewski and A. I. Boldyrev
J. Chem. Phys., 93, 657 (1990).

120. The First Ionization Potentials of Anions, Calculated by the Green's Function Methods.
V. G. Zakzhevskii and A. I. Boldyrev.
Zh. Neorg. Khim. (Russ.) 35, 711 (1990).

119. Theoretical Estimation of the Maximal Value of the First, Second and Higher Electron Affinity of Chemical Compounds.
G. L. Gutsev and A. I. Boldyrev.
J. Phys. Chem., 93, 2256 (1990).

118. Characteristic Energy Loss Spectra for Ferrocarbon.
Yu. M. Shul'ga, A. I. Boldyrev and A. A. Ovchinnikov.
Dokl. AN SSSR (Russ.) 308, 137 (1989).

117. Ab initio Modeling of the Defects in LiF Crystal.
I. L. Shamovskii, A. I. Boldyrev and V. V. Nefedova.
Izv. AN SSSR, Ser. Khim. (Russ.) N10, 2272 (1989).

116. Determination of the Main Structure of XeF6 by the X-Ray Spectroscopy.
G. L. Gutsev and A. I. Boldyrev.
Zh. Neorg. Khim. (Russ.) 34, 1063 (1989).

115. The Problem of the Second and More Higher Electron Affinities of the Chemical Compounds.
G. L. Gutsev and A. I. Boldyrev
Izv. AN SSSR, Ser. Khim. (Russ.) N7, 1679 (1989).

114. The Relationship Between Geometrical and Electronic Structures in Transition Metal Tetrafluorides.
G. L. Gutsev and A. I. Boldyrev.
Int. J. Mass Spectrom. and Ion Processes, 91, 135 (1989).

113. A Theoretical Estimate of the Maximum Value of the Electron Affinity of Chemical Compounds.
G. L. Gutsev and A. I. Boldyrev.
Zh. Fiz. Khim. (Russ.) 63, 2116 (1989).

112. Quantum Chemical Analysis of Monohydrated Formates of Alkali Metal.
A. M. Kariev, A. I. Boldyrev and A. A. Ovchinnikov.
Dokl. AN SSSR (Russ.) 306, 1405 (1989).

111. The Difference in the Electronic Structures of the Radicals MHk+1 and MLk+1 (L = Li, Na).
G. L. Gutsev and A. I. Boldyrev.
Zh. Neorg. Khim. (Russ.) 34, 1389 (1989).

110. The Role of Electron Correlation in the Estimation of the Electron Affinity of Superhalogens.
V. G. Zakzhevskii and A. I. Boldyrev.
Zh. Neorg. Khim. (Russ.) 34, 1368 (1989).

109. Experimental and Theoretical Investigation of the Possibility of Dimerization of Oxygen Atoms in High Temperature Ceramic Superconductors.
Yu. M. Shul'ga, G. L. Gutsev, V. I. Rubtsov, A. I. Boldyrev, Yu. G. Borod'ko, V. I. Topnikov and A. A. Ovchinnikov.
Dokl. AN SSSR (Russ.) 305, 399 (1989).

108. Determination of the Geometric Structure of Inorganic Molecules From the Character of Their Core Level Shifts.
G. L Gutsev and A. I. Boldyrev.
J. Electr. Spectrosc. and Relat. Phenom., 49, 1 (1989).

107. Non-empirical Study of the High Amplitude Motions of the Molecule Li2MgH4.
Yu. B. Kirillov, V. L. Bugaenko, V. L. Grishkin and A. I. Boldyrev.
Zh. Fiz. Khim. (Russ.) 62, 2983 (1988).

106. The Relationship Between the Geometric Structure and the Electronic Structure in Transition Metal Tetrafluorides.
G. L. Gutsev and A. I. Boldyrev.
Zh. Neorg. Khim. (Russ.) 34, 304 (1989).

105. The Structure, Symmetry and Properties of Flexible Molecules. (Review).
A. I. Boldyrev.
In the book "Physical Chemistry. Modern Problems", (Russ.) ed. Ya.M. Kolotyrkin, Khimia, Moscow, 1988, pp. 6-47. (Russ.)

104. The Electronic Structure of Substituted All-Trans-Polyenes.
A. V. Ulitsky, A. I. Boldyrev, G. L. Gutsev and A. A. Ovchinnikov.
Synth. Met., 25, 345 (1988).

103. Mechanisms of the Intermolecular Ligand Exchange of the ClFk Molecules with HF Molecules.
V. L. Pershin and A. I. Boldyrev.
Zh. Fiz. Khim. (Russ.) 62, 1551 (1988).

102. Quantum Delocalization of the Molecular Structure and Its Physical Consequences.
V. A. Onyshchuk and A. I. Boldyrev.
Zh. Fiz. Khim. (Russ.) 62, 1474 (1988).

101. The Electronic Structure of Fluorine- and Oxygen-containing Cations
G. L. Gutsev and A. I. Boldyrev.
Zh. Neorg. Khim. (Russ.) 33, 1363 (1988).

100. Theoretical Investigation of the Influence of Vacancies on Electronic Structure of the CuO2 Sublatice of Superconductor of the La2-yXyCuO4-d type.
G. L. Gutsev, A. I. Boldyrev and A. A. Ovchinnikov.
Dokl. AN SSSR (Russ.) 300, 364 (1988).

99. Theoretical Calculation of the Electron Affinity of the I3 Radical.
G. L. Gutsev, A. I. Boldyrev and A. A. Ovchinnikov.
Zh. Fiz. Khim. (Russ.) 62, 383 (1988).

98. Theoretical Calculation of the Electron Affinity of the Pentafluorides of the Group V Elements
G. L. Gutsev, A. I. Boldyrev and A. A. Ovchinnikov.
Zh. Fiz. Khim. (Russ.) 62, 378 (1988).

97. An Explanation of the Lower Stability of MFk+1 Radicals Compared with MFk+1- Anions.
G. L. Gutsev and A. I. Boldyrev.
Zh. Neorg. Khim. (Russ.) 32, 1535 (1987).

96. The Electronic Structure of Superhalogens and Superalkalies. (Review).
G. L. Gutsev and A. I. Boldyrev.
Usp. Khim. (Russ.) 51, 889 (1987).

95. Theoretical Study of the Electronic Structure of the Substituted Polyenes 5,6-trans-C10H10X2.
G. L. Gutsev, A. I. Boldyrev and A. A. Ovchinnikov.
Zh. Fiz. Khim. (Russ.) 61, 1235 (1987).

94. Study of the Influence of the Electron Correlation on the Force Field and Frequencies of the Chlorine Oxides.
V. L. Pershin and A. I. Boldyrev.
Izv. AN SSSR, Ser. Khimia (Russ.) N4, 796 (1987).

93. Ab initio Investigation of Chlorine Fluorides ClFk (k=1-7).
V. L. Pershin and A. I. Boldyrev.
J. Mol. Struct. (THEOCHEM), 150, 171 (1987).

92. The Structure, Force Field and Harmonic Vibration Frequencies of the Chlorine Oxy-Cations.
V. L. Pershin, A. I. Boldyrev and O. P. Charkin.
Zh. Fiz. Khim. (Russ.) 61, 120 (1987).

91. Theoretical Study of the Electronic Structure of Polyacetylene Doped with Lithium.
G. L. Gutsev, A. I. Boldyrev and A. A. Ovchinnikov.
Dokl. AN SSSR (Russ.) 292, 391 (1987).

90. The Electronic Structures of All-Trans-Polyenes C2nH2n+2, n=3-7.
G. L. Gutsev, A. I. Boldyrev and A. A. Ovchinnikov.
Int. J. Quant. Chem., 30, 647 (1986).

89. Energies of Optical Excitations and Ionization Potentials for Hydrocarbons with Multiple Bond According to Results of the DVM-Xa Calculations.
G. L. Gutsev, A. I. Boldyrev and A. A. Ovchinnikov.
Int. J. Quant. Chem., 30, 625 (1986).

88. Theoretical Study of the Electronic Structure of trans-Polyenes C2nH2n+2 Polyenes. II. The Energies of Optical Transitions.
G.L. Gutsev, A.I. Boldyrev and A.A. Ovchinnikov.
Zh. Fiz. Khim. (Russ.) 60, 2761 (1986).

87. Theoretical Study of the Electronic Structure of trans-Polyenes C2nH2n+2 I Ionization Potentials.
G. L. Gutsev, A. I. Boldyrev and A. A. Ovchinnikov.
Zh. Fiz. Khim. (Russ.) 60, 2756 (1986).

86. The Determination of the Ground State Configurations of Gaseous Inorganic Salts from the Nature of the Splitting of the Core Levels of the Ligand Atoms.
G. L. Gutsev and A. I. Boldyrev.
Zh. Neorg. Khim. (Russ.) 31,2200 (1986).

85. Computational Chemistry. (Review).
A. A. Ovchinnikov and A. I. Boldyrev.
Uspekhi Khim. (Russ.) 55, 539 (1986).

84. The Effect of Inversion of the 1s Ligand Level Splittings in Gaseous Inorganic Salts.
G. L. Gutsev and A. I. Boldyrev.
J. Electron Spectrosc. and Related Phenom., 37, 23 (1985).

83. The Theoretical Investigation of the Electron Affinity of Chemical Compounds.
(Review).
G. L. Gutsev and A. I. Boldyrev.
Adv. Chem. Phys., 61, 169 (1985).

82. Inversion of Pyramidal and Tetrahedral Molecules AX3 and AX4.
(Review).
A. I. Boldyrev and O. P. Charkin
Zh. Strukt. Khim.(Russ.), 26, N3, 158 (1985).

81. Ab initio MBPT(4) Calculations of the Inversion Potential Function of NH3.
V. Kello, I. Hubac, A. I. Boldyrev and V. Spirko.
Croat. Chim. Acta, 57, 1661 (1984).

80. Ab initio Study of the Structures and Stabilities of the [B2H3]- Anion and Li[B2H3] Molecule.
Yu.B. Kirillov and A. I. Boldyrev.
Koord. Khim. (Russ.) 11, 749 (1985).

79. Flexible model and spectrum of non-rigid motion in LMF4 fluorides.
L.Ya. Baranov and A.I. Boldyrev.
Mol. Phys., 54, 989 (1985).

78. The Use of Ionization Energies of Core Electrons for Determination of the Geometric Structure in Inorganic Salts.
G. L. Gutsev and A. I. Boldyrev.
J. Electron Spectrosc. and Relat. Phenom., 35, 299 (1985).

77. Electronic Structure of the Hexafluorides of the 3d- and 4d- Metals.
G. L. Gutsev and A. I. Boldyrev.
Koord. Khim. (Russ.) 11, 435 (1985).

76. Electronic Structure of the UO2F53- Anion Calculated by DVM-Xa Method.
V. I. Sergeenko, L. N. Ignatjeva, G. L. Gutsev and A. I. Boldyrev.
Zh. Strukt. Khim. (Russ.) v.26, N1, 131 (1985).

75. Explanation of the Trend of Electron Affinities of the Tetraoxides of the 3d- and 4d-metals.
G. L. Gutsev and A. I. Boldyrev.
Zh. Strukt. Khim. (Russ.) v.26, N1, 22 (1985).

74. Intramolecular Rearrangements of the Complex Molecules with Rearrangement and Destroying Anion. (Review).
O. P. Charkin and A.I. Boldyrev.
In the book "Chemical Bonding and Structure of Molecules" (Russ.) Moscow, Nauka, 1984, pp. 20-36.

73. The Search of the Systems with the Maximal Electron Affinity.
G. L. Gutsev and A. I. Boldyrev.
Zh. Strukt. Khim. (Russ.) v.25, N5, 16 (1984).

72. Electronic Structure of the Negative Hexafluorides of the 3d-metals.
G. L. Gutsev and A. I. Boldyrev.
Koord. Khim. (Russ.) 10, 1455 (1984).

71. An ab initio Study of the Structure, Force Field and Wavenumbers of the Harmonic Vibration in Electron-Rich Chlorine Fluorides.
V. L. Pershin, A. I. Boldyrev and N. M. Klimenko.
Zh. Neorg. Khim. (Russ.) 29, 2760 (1984).

70. The Electronic Structure of the 3d- and 4d-metal Hexafluoride Anions and the Electron Affinities of the Corresponding Neutrals.
G. L. Gutsev and A. I. Boldyrev.
Mol. Phys., 53, 23 (1984).

69. Nonrigid Intramolecular Rearrangements in AXk Compounds with High Coordination Numbers (k=5, 6 and 7). (Review).
A. I. Boldyrev and O. P. Charkin.
Zh. Strukt. Khim. (Russ.) v.25, N4,102 (1984).

68. Theoretical Investigation of the Structure and Stability of the Be2H42- Anion and Li2Be2H4 Molecule.
Yu. B. Kirillov, A. I. Boldyrev, N. M. Klimenko and O. P. Charkin.
Koord. Khim. (Russ.) 10, 1178 (1984).

67. Ab initio Investigation of Isomerism in the CuCN Molecule.
D. G. Musaev, A. I. Boldyrev, O. P. Charkin and N. M. Klimenko.
Koord. Khim. (Russ.) 10, 938 (1984).

66. The Relationship Between the Electronic Structures of the 3d and 4d Metal Tetraoxianions and the Electron Affinities of the Corresponding Neutrals.
G. L. Gutsev and A. I. Boldyrev.
Chem. Phys. Lett., 108, 255 (1984).

65. The Way to Systems with the Highest Possible Electron Affinity.
G. L. Gutsev and A. I. Boldyrev.
Chem. Phys. Lett., 108, 250 (1984).

64. An ab initio Study of the Structure, Stability and Pseudo-Rotation of the ClH3 Molecule.
V. L. Pershin, A. I. Boldyrev and V. I. Kostin.
Zn. Neorg. Khim. (Russ.) 29, 1644 (1984).

63. Ab initio MB RSPT Calculations of Barriers of Non-Rigid Rearrangements of Complex Hydrides LiBH4 and Li2BeH4.
V. Kello, M. Urban and A. I. Boldyrev.
Chem. Phys. Lett., 106, 455 (1984).

62. Calculation of the Vibrational Spectra of the Complex Hydrides LiBeH3, NaBeH3 and LiMgH3.
L. P. Sukhanov and A. I. Boldyrev.
Zh. Fiz. Khim. (Russ.) 58, 654 (1984).

61. Ab initio Investigation of Inversion in Tetrahedral Molecules of Transition Metals.
D. G. Musaev and A. I. Boldyrev.
Koord. Khim., (Russ.)10, 309 (1984).

60. An Explanation of the High Electron Affinities of the 5d-Metal Hexafluorides.
G. L. Gutsev and A. I. Boldyrev.
Chem. Phys. Lett., 101, 441 (1983).

59. An ab initio Study of the Monohydrate LiBeH3.H2O
A. I. Boldyrev.
Zh. Neorg. Khim. (Russ.) 28, 2768 (1983).

58. Calculation of the Vibrational Spectra of BH3, BH4-, AlH3 and AlH4-.
Yu. B. Kirillov and A. I. Boldyrev.
Zh. Fiz. Khim. (Russ.) 57, 2270 (1983).

57. Theoretical Investigation of the Polytopic Rearrangements of Binuclear Anions of Beryllium and Boron.
Yu. B. Kirillov and A. I. Boldyrev.
Dokl. AN SSSR (Russ.) 272, 635 (1983).

56. DVM-Xa Calculations of the Electronic Structure of "Superalkali" Cations.
G. L. Gutsev and A. I. Boldyrev.
Zn. Neorg. Khim. (Russ.) 28, 2178 (1983).

55. Ab initio Study of Structure and Stability of the Dimer (LiBeH3)2. Alternative Configurations with Mono- and Bi-Nuclear Anions.
L. P. Sukhanov, A. I. Boldyrev and O. P. Charkin.
Chem. Phys. Lett., 97, 373 (1983).

54. Theoretical Investigation of the Stability, Geometric Structure, and Electronic Structure of (BeH2)n Oligomers.
L. P. Sukhanov, A. I. Boldyrev and O. P. Charkin
Koord. Khim. (Russ.) 9, 762 (1983).

53. Theoretical Investigation of the Stability, Geometric Structure, and Electronic Configuration of (LiH)n Olygomers.
L. P. Sukhanov, A. I. Boldyrev and O. P. Charkin.
Koord. Khim. (Russ.) 9, 476 (1983).

52. An ab initio Calculation of the Structure and Stability of the Complex Hydrides MgBeH4 and Mg2H4.
Yu. B. Kirillov, A. I. Boldyrev, N. M. Klimenko and O. P. Charkin.
Zh. Strukt. Khim. (Russ.) v.24, N3, 144 (1983).

51. Dynamic Model and Tunneling Splittings in LMH4 Non-Rigid Hydrides.
L. Ya. Baranov and A. I. Boldyrev.
Chem. Phys. Lett., 96, 218 (1983).

50. Theoretical Investigation of the Structures and Stabilities of the B2H5- Anion in the LiB2H5 Molecule.
Yu. B. Kirillov, A. I. Boldyrev, N. M. Klimenko and O. P. Charkin.
Koord. Khim. (Russ.) 9, 326 (1983).

49. Ab initio Investigation of Intramolecular Rearrangements and the Nature of Barriers in SH6 and SF6.
A. I. Boldyrev, V. G. Zakzhevskii and O. P. Charkin.
Zh. Strukt. Khim. (Russ.) v.23, N6, 30 (1982).

48. DVM-Xa Calculations on the Electronic Structure of "Superalkali" Cations.
G. L. Gutsev and A. I. Boldyrev.
Chem. Phys. Lett., 92, 262 (1982).

47. Theoretical Investigation of the Structure and Stability of the Be2H3- Anion in the LiBe2H3 Molecule.
Yu. B. Kirillov, A. I. Boldyrev, N. M. Klimenko and O. P. Charkin.
Koord. Khim. (Russ.) 8, 1203 (1982).

46. An ab initio Study of the Stability of the Linear Configuration of the Li2F2 Molecule to Deformation.
V. G. Solomonik, V. M. Ozerova and A. I. Boldyrev.
Zh. Neorg. Khim. (Russ.) 27, 1891 (1982).

45. Nonempirical Calculation of the Structure and Stability of the BeX3-, MgX3-, BeX42- and MgX42- Anions in the Isolated State and in Complex Hydride and Fluoride Salts.
A. I. Boldyrev and O. P. Charkin.
Koord. Khim. (Russ.) 8, 618 (1982).

44. DVM-Xa Calculations of the Electronic Structure of [MClk+1]- Complex Chloro-Anions.
G. L. Gutsev and A. I. Boldyrev.
Zh. Neorg. Khim. (Russ.) 27, 868 (1982).

43. Ab initio Study of the Force Field in the Vibrational Spectrum of the LiBeF3 Molecule.
A. I. Boldyrev, V. G. Solomonik and O. P. Charkin.
Zh. Neorg. Khim. (Russ.) 27, 864 (1982).

42. Electronic Structure of Complex Fluorides According to Data from ab initio Calculations.
A. I. Boldyrev, V. G. Zakzhevskii and O. P. Charkin.
Koord. Khim. (Russ.) 8, 437 (1982).

41. Orbital Energies and Structural Flexibility of the Complex Hydrides According to Data from ab initio Calculations.
A. I. Boldyrev, L. P. Sukhanov and O. P. Charkin.
Koord. Khim. (Russ.) 8, 430 (1982).

40. Theoretical Calculations of the Vibrational Spectra of the Complex LiBeF3 Molecule.
A. I. Boldyrev, V. G. Solomonik and O. P. Charkin.
Chem. Phys. Lett., 86, 51 (1982).

39. Theoretical Investigation of the Structures and Stabilities of the [Be2H5]- Complex Ion and the Li[Be2H5] Complex Molecule.
Yu. B. Kirillov, A. I. Boldyrev, N. M. Klimenko and O. P. Charkin.
Koord. Khim. (Russ.) 7, 1832 (1981).

38. Ab initio Calculations of the Structure and Stability of the LiBe2H5 Complex Molecule.
Yu. B. Kirillov, A. I. Boldyrev, N. M. Klimenko and O. P. Charkin.
Chem. Phys. Lett., 84, 604 (1981).

37. DVM-Xa Calculations on the Electronic Structure of Complex Chlorine Anions.
G. L. Gutsev and A. I. Boldyrev.
Chem. Phys. Lett., 84, 352 (1981).

36. Ab initio Calculations of the Force Field and Frequencies of the Normal Vibrations of the Complex Molecule LiBeH3.
L. P. Sukhanov, A. I. Boldyrev, V. G. Zakzhevskii and O. P. Charkin.
Opt. and Spektrosk. (Russ.) 51, 798 (1981).

35. Connection between the Electron Affinity of MXk+1 Radicals and Their Electronic Structure.
G. L. Gutsev and A. I. Boldyrev.
Zh. Neorg. Khim. (Russ.) 26, 2557 (1981).

34. DVM-Xa Calculations of the Electronic Structure of the Anionic Complexes MXk+1
G. L. Gutsev and A. I. Boldyrev.
Zh. Neorg. Khim. (Russ.) 26, 2353 (1981).

33. Theoretical Calculations of Gaseous Complexation Energies for the [MFk+1]- and L[MFk+1] Fluorides.
V. G. Zakzhevskii, A. I. Boldyrev and O. P. Charkin.
Chem. Phys. Lett., 81, 93 (1981).

32. Theoretical Study of Structural Non-rigidity and Non-Classical Rearrangement of the Complex Li2[BeH4] Molecule.
A. I. Boldyrev, L. P. Sukhanov, V. G. Zakzhevskii and O. P. Charkin.
Chem. Phys. Lett., 79, 421 (1981).

31. Limits of Approximate Additivity in the Energies of Complex Molecules.
O. P. Charkin and A. I. Boldyrev.
Zh. Neorg. Khim. (Russ.) 26, 1171 (1981).

30. DVM-XaCalculations on the Ionization Potentials of [MXk+1]- Complex Anions and the Electron Affinities of MXk+1 "Superhalogens".
G. L. Gutsev and A. I. Boldyrev.
Chem. Phys., 56, 277 (1981).

29. Theoretical Investigation of Non-classical Structural Non-rigidity with the Decomposition of the Anion in the Complex Molecule of Li2BeH4.
A. I. Boldyrev, L. P. Sukhanov, V. G. Zakzhevskii and O. P. Charkin.
Zh. Neorg. Khim. (Russ.) 26, 565 (1981).

28. Ab initio Investigation of the Structure and Stability of Complex Hydrides of the L[MH3] Type.
L. P. Sukhanov, A. I. Boldyrev and O. P. Charkin.
Koord. Khim. (Russ.) 6, 1631 (1980).

27. Ab initio Calculations of Potential Energy Surfaces for Complex Formation Reactions BeH2 + H- -> BeH3- and BeH2 + LiH -> LiBeH3.
A. I. Boldyrev, L. P. Sukhanov and O. P. Charkin.
Chem. Phys., 51, 205 (1980).

26. Ab initio Calculations of the Stability and Structure of Complex Beryllium and Magnesium Borohydrides.
Yu. B. Kirillov, A. I. Boldyrev and N. M. Klimenko.
Koord. Khim. (Russ.) 6, 1503 (1980).

25. Potential Surfaces and Structural Flexibility of Inorganic Molecules. (Book, Russian).
O. P. Charkin and A. I. Boldyrev.
VINITY, Moscow, 1980. 155 pp.

24. Theoretical Study of the Structure and Stability of the LiPO3 Molecule.
V. G. Zakzhevskii, A. I. Boldyrev and O. P. Charkin.
Zh. Neorg. Khim. (Russ.) 25, 2614 (1980).

23. Ab initio Study of the Geometric Structure, Force Field and Wavenumbers of the Normal Vibrations of the Li2F2 Molecule.
A. I. Boldyrev, V. G. Solomonik, V. G. Zakzhevskii and O. P. Charkin.
Zh. Neorg. Khim. (Russ.) 25, 2307 (1980).

22. Ab initio Calculations of the Structure, Force Field and Frequencies of Normal Modes of Li2F2.
A. I. Boldyrev, V. G. Solomonick, V. G. Zakzhevskii and O. P. Charkin.
Chem. Phys. Lett., 73, 58 (1980).

21. Ab initio Calculations of the Structure and Stability of the Non-rigid LiBF4 Molecule.
V. G. Zakzhevskii, A. I. Boldyrev and O. P. Charkin.
Chem. Phys. Lett., 73, 54 (1980).

20. Ab initio Calculation of the Structure and Stability of the Non-rigid LiBF4 Molecule.
V. G. Zakzhevskii, A. I. Boldyrev and O. P. Charkin.
Zh. Neorg. Khim. (Russ.) 25, 1171 (1980).

19. Ab initio Investigations of Structure and Stability of The LiBeF3 Molecule.
V. G. Zakzhevskii, A. I. Boldyrev and O. P. Charkin.
Chem. Phys. Lett., 70, 147 (1980).

18. Non-empirical Calculation of the Structure and Stability of the Complex Molecule LiAlH4.
A. I. Boldyrev and O. P. Charkin.
Zh. Neorg. Khim. (Russ.) 25,110 (1980).

17. Theoretical Investigation of Elementary Reaction of Complex Formation LiH + BeH2 -> LiBeH3.
O. P. Charkin, A. I. Boldyrev and L. P. Sukhanov.
Koord. Khim. (Russ.) 5, 1747 (1979).

16. Ab initio Calculations of The Stability and Structure of LiBeH3, LiBeF3 and LiNO3 Molecules.
V. G. Zakzhevskii, A. I. Boldyrev, O. P. Charkin, K. V. Bozhenko and N .M. Klimenko.
Zh. Neorg. Khim. (Russ.) 24, 3171 (1979).

15. Ab initio Calculation of Potential Surfaces and Geometry of Nonrigid Molecules. IV. Isostructural Series LiBeH4- - LiBH4 - LiCH4+.
A. I. Boldyrev and O. P. Charkin.
Zh. Strukt. Khim. (Russ.) 20, 969 (1979).

14. Nature of the Structural Nonrigidity of LiCN and NaCN from the Results of ab initio Calculations.
A. I. Boldyrev, O. P. Charkin, K. V. Bozhenko , N. M. Klimenko and N. G. Rambidi.
Zh. Neorg. Khim. (Russ.) 24, 612 (1979).

13. Electron Density Redistribution and Barrier-Free Paths for Some Simple Addition Reactions.
O. P. Charkin, K. V. Bozhenko and A. I. Boldyrev.
Zh. Neorg. Khim. (Russ.) 24, 588 (1979).

12. BeH2 -> LiBeH3 According to Data from ab initio Calculations.
A. I. Boldyrev, L. P. Sukhanov and O. P. Charkin.
Koord. Khim. (Russ.) 4, 1626 (1978).

11. Ab initio Calculations of Electron Density Redistribution in the Reaction BH + H2 -> BH3.
O. P. Charkin, K. V. Bozhenko and A. I. Boldyrev.
Zh. Neorg. Khim. (Russ.) 23, 2890 (1978).

10. Ab initio Calculation of the Approximate Potential Surface of Shortest Path of the Reaction BH + H2 -> BH3.
K. V. Bozhenko, A. I. Boldyrev and O. P. Charkin.
Zh. Neorg. Khim. (Russ.) 23, 2883 (1978).

9. Comparison of the Potential Surfaces of the Nonrigid Molecule LiBH4, Calculated Ab initio and in the Semiempirical CNDO/2 Scheme.
A. I. Boldyrev, O. P. Charkin and V. I. Avdeev.
Zh. Strukt. Khim. (Russ.) 19, 352 (1978).

8. Calculations ab initio of the Potential Surfaces and Geometry of Nonrigid Molecules. III. The Nonrigid Complex Molecule NaBH4.
A. I. Boldyrev, O. P. Charkin, N. G. Rambidi and V. I. Avdeev.
Zh. Strukt. Khim. (Russ.) 19, 203 (1978).

7. Ab initio Calculations of Potential Surfaces and Geometry of Nonrigid Molecules. II. Complex Molecule LiBeH3.
A. I. Boldyrev and O. P. Charkin.
Zh. Strukt. Khim. (Russ.) 18, 783 (1977).

6. Ab initio Calculation of the Structure of A Complex LiBeH3 Molecule.
A. I. Boldyrev, O. P. Charkin, N. G. Rambidi and V. I. Avdeev.
Chem. Phys. Lett., 50, 239 (1977).

5. Ab initio Calculations of the Potential Surfaces and Geometry of Nonrigid Molecules. I. The Complex Molecule LiBH4.
A. I. Boldyrev, O. P. Charkin, N. G. Rambidi and V. I. Avdeev.
Zh. Strukt. Khim. (Russ.), 18, 16 (1977).

4. Ab initio Calculation of Potential Energy Surface and Geometric Structure of the LiBH4 Nonrigid Complex Molecule.
A. I. Boldyrev, O. P. Charkin, N. G. Rambidi and V. I. Avdeev.
Chem. Phys. Lett., 44, 20 (1976).

3. Interaction of Atomic Nitrogen with Transition Metals.
A. I. Boldyrev, V. I. Avdeev, N. N. Bulgakov and I. I. Zakharov.
Kinetika and Kataliz (Russ.), 17, 706 (1976).

2. Koopman's Theorem and Allowance for the Relaxation of MO's in Ab initio Calculations of Polyhalogens.
A. E. Smolyar, A. I. Boldyrev, O. P. Charkin, N. M. Klimenko and V. I. Avdeev.
Zh. Strukt. Khim. (Russ.),17, 214 (1976).

1. Nature of the Activation of Molecular Nitrogen in Complexes.
I. I. Zakharov, V. I. Avdeev and A. I. Boldyrev
Dokl. AN SSSR, (Russ.), 225, 126 (1975).


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