Search Results - "SEMENOV, S. G"

Quantum-Chemical Model of the Minimal Cluster in Xenotime by Semenov, S. G., Makarova, M. V., Bedrina, M. E., Titov, A. V.

“…A quantum-chemical model of the minimal cluster in xenotime has been proposed taking into account the ionic-crystal medium potential. The [YO 8 ] 5– cluster…”
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Highly Hydroxylated Buckminsterfullerene Complexes with an Endohedral Iodide Anion by Bedrina, M. E., Semenov, S. G., Suyasova, M. V., Sedov, V. P., Titov, A. V.

“…The properties of the complexes I–@C60(OH)20 and I–@C60(OH)30 have been determined using the quantum chemical DFT PBE0 method to assess the possibility of…”
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Electronic State of Arsenic endo-Atom and Indices of Interatomic Bonds in [As@Ni12As20]3–/0, As20, Ni12As20, As@C60, and As@C70 Clusters by Semenov, S. G., Bedrina, M. E., Klemeshev, V. A.

“…Bond lengths and bond indices in As 20 , Ni 12 As 20 , [As@Ni 12 As 20 ] 3– , As@C 60 , and As@C 70 clusters were calculated by the DFT PBE0/SDD method. The…”
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Quantum-Chemical Study of Yb@C60, Yb@B2C58, and Gd@B3C57 Molecules by Zakharova, A. V., Semenov, S. G., Bedrina, M. E., Titov, A. V.

“…Using the DFT PBE0/SDD method, the structural parameters of the Yb@η 2 -C 60 , Yb@η 6 -C 60 , Yb@η 6 -B 2 C 58 , and Gd@η 6 -B 3 C 57 molecules, of…”
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Preparation for dismantling the liquid waste disposal system of MR and RFT research reactors by Volkovich, A. G., Ivanov, O. P., Kolyadin, V. I., Lemus, A. V., Pavlenko, V. I., Ryazanova, L. A., Semenov, S. G., Stepanov, E. A., Chesnokov, A. V., Shisha, A. D.

“…The article presents the results of a radiation survey carried out on the liquid radioactive waste disposal system of decommissioned MR and RFT research…”
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A Quantum Chemical Study of C60Cl30, C60(OH)30 Molecules and Fe@C60(OH)30 Endocomplex by Semenov, S. G., Bedrina, M. E., Titov, A. V.

“…(U)PBE0/cc-pVDZ method is used to study the structure of C 60 Cl 30 , C 60 (OH) 30 molecules and Fe@C 60 (OH) 30 endocomplex. The triplet state of the…”
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A Quantum Chemical Study of the Acidity of Acetylene and 1,2-Dihydrobuckminsterfullerene Derivatives by Makarova, M. V., Semenov, S. G., Kostikov, R. R.

“…DFT PBE0/cc-pVDZ method and the polarizable continuum model were used to determine p K a values for buckminsterfullerene-acetylene hybrids C 60 HCCH, C 60 HCN,…”
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Problems of Radioactive Graphite Management During Decommissioning of Nuclear Reactors by Semenov, S. G., Chesnokov, A. V.

“…The results of an inspection of samples of the graphite masonry from the RFT research reactor at the National Research Center Kurchatov Institute are…”
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Valence of an atom and bond indices in the relativistic theory of electronic structure of chemical compounds by Semenov, S. G., Titov, A. V.

“…Quantum chemical interatomic bond and atomic valence indices were extended to heavy atom compounds in terms of the relativistic quantum theory…”
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A quantum chemical study of gallium(III) (μ-oxo)bis[phthalocyaninate] and gallium(III) (μ-oxo)bis[perfluorophthalocyaninate] molecules by Semenov, S. G., Bedrina, M. E.

“…By the DFT (U)PBE0 method the structural parameters of molecules, cations, dications, and anions of gallium(III) (μ-oxo)bis[phthalocyaninate], gallium(III)…”
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A quantum chemical study of the Fe@C 60 endocomplex by Semenov, S. G., Bedrina, M. E., Makarova, M. V., Titov, A. V.

“…At the DFT (U)PBE0/cc-pVDZ level the structural parameters of a hypothetical Fe@C60 endocomplex are determined. The (A1//C3v)–Fe@C60 state characterized by the…”
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Simulation of metal ion coordination sphere in crystals with fluorite structure by Semenov, S. G., Bedrina, M. E., Titov, A. V.

“…Using quantum-chemical methods, it has been found that the structure of fluorite coincides with the symmetry and coordination number of central calcium atom in…”
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Structural Parameters and Electron Transfer in Ytterbium, Lutetium, and Cerium Compounds with Hydrocarbon Monocycles by Semenov, S. G., Bedrina, M. E., Buzin, A. E., Titov, A. V.

“…The DFT (U)PBE0 method was used to calculate the structural parameters of the C 5 H 5 Yb·, C 5 H 5 Lu, C 8 H 8 Lu·, C 8 H 8 Yb, (C 5 H 5 ) 2 Yb, (C 5 H 5 ) 3…”
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Quantum Chemical Study of Niobium and Tantalum M4O10 Oxide Clusters and M4O 10 – Anions by Semenov, S. G., Bedrina, M. E., Klemeshev, V. A., Titov, A. V.

“…Structural parameters and vibrational frequencies of the clusters (Td)–Nb4O10, (C3v)-TaNb3O10, (D2d)-Nb4O10–, and (Cs)-TaNb3O10– were calculated. According to…”
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Quantum-chemical study of lutetium and ytterbium bis- and tetrakis(phthalocyaninates) by Semenov, S. G., Bedrina, M. E., Titov, A. V.

“…DFT calculations with B3LYP and PBE0 functionals have been carried out to determine the structural parameters, vibrational frequencies, and quadrupole moments…”
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Basic organizational principles and strategy and technology selection for rehabilitation of radiation-contaminated objects by Zverkov, Yu. A., Semenov, S. G., Shisha, A. D.

“…Practical recommendations based on the experience gained in liquidating old radwaste repositories at the Russian Science Center Kurchatov Institute and…”
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Quantum-Chemical Modeling of the First Coordination Sphere of the Metal Cation in Monazite by Makarova, M. V., Semenov, S. G., Bedrina, M. E., Titov, A. V.

“…A model of minimum size clusters in orthophosphates has been suggested. In the case of monazite, the cluster includes a cerium(III) cation with nine oxygen…”
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Structure of the (O@Nb6O18)8– and (O@Ta6O18)8– Clusters: A Quantum-Chemical Study by Makarova, M. V., Semenov, S. G., Bedrina, M. E., Titov, A. V.

“…The symmetry (Oh) and internuclear distances in (O@Nb 6 O 18 ) 8– /aq, (O@Ta 6 O 18 ) 8– /aq, O@Nb 6 O 18 (Na/K) 8 , and O@Ta 6 O 18 (Na/K) 8 clusters were…”
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Management of Spent Nuclear Fuel from Research Reactors at the Kurchatov Institute by Evstigneev, V. P., Gazin, R. Kh, Semenov, S. G., Chesnokov, A. V., Shisha, A. D.

“…The problems of managing spent nuclear fuel stored in at-reactor repositories at the NRC Kurchatov Institute and current methods of inventorying the nuclear…”
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Dismantling of Active Drains in the Technological Enclosures of the MR Reactor by Volkovich, A. G., Kolyadin, V. I., Lemus, A. V., Pavlenko, V. I., Potapov, V. N., Semenov, S. G., Simirskii, Yu. N., Chesnokov, A. V., Shisha, A. D.

“…The results of the dismantling of the active drain system and the decontamination of technological enclosures of the loop installations of the MR reactor,…”
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