Publications


2008 2007 2006 2005 2004 2003 2002 2001 2000 1999 1998 1997 1996 1995 1994
2008

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. Chem. Phys., 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 p-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, 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, 554-560, 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. s-Aromaticity and s-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. p- and s-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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