1
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Shubin A.A.
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Zilberberg I.L.
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Parmon V.N.
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The FeIV-O• Oxyl Unit as a Key Intermediate in Water Oxidation on the FeIII-Hydroxide: DFT Predictions
International Journal of Quantum Chemistry. 2021.
DOI: 10.1002/qua.26610
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2
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Shubin A.A.
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Kovalskii V.Y.
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Ruzankin S.P.
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Zilberberg I.L.
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Parmon V.N.
Water Oxidation versus Hydroxylation by the Terminal Oxo Center of the Fe(III)-Hydroxide: DFT Predictions
arXiv.org, e-Print Archive, Physics. 2018.
arxiv:1810.06343
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3
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Kovalskii V.
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Hasegawa J.
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Hidden Radical Reactivity of the [FeO]2+ Group of the (Hydro)oxide Species in the H-Abstraction from Methane: A DFT and CASPT2 Study
arXiv.org, e-Print Archive, Physics. 2017.
P.1-40.
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4
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Kovalskii V.
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Shubin A.
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Ovchinnikov D.
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Hasegawa J.
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Zilberberg I.
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Hidden Radical Reactivity of the [FeO]2+ Group in the H-Abstraction from Methane: DFT and CASPT2 Supported Mechanism by the Example of Model Iron (Hydro)oxide Species
Chemical Physics Letters. 2017.
V.679. P.193-199. DOI: 10.1016/j.cplett.2017.05.002
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5
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Startsev A.N.
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Chesalov Y.A.
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Paukshtis E.A.
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Avdeev V.I.
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Ruzankin S.P.
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Zhdanov A.A.
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Low-Temperature Catalytic Decomposition of Hydrogen Sulfide on Metal Catalysts Under Layer of Solvent
Journal of Sulfur Chemistry. 2016.
V.37. N2. P.229-240. DOI: 10.1080/17415993.2015.1126593
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6
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Ruzankin S.P.
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Kovalʹskii V.Y.
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Zil'berberg I.L.
Analysis of Spin-Polarized Solutions in the Basis Set of Paired Orbitals
Journal of Structural Chemistry. 2016.
V.57. N5. P.997-1014. DOI: 10.1134/S0022476616050218
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7
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Shubin A.A.
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Zilberberg I.L.
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The Routes of Association of (Hydro)oxo centers on Iron Hydroxide at the Water Oxidation Process: DFT Predictions
Chemical Physics Letters. 2015.
V.619. P.126-132. DOI: 10.1016/j.cplett.2014.11.061
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8
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Startsev A.N.
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The Reaction Thermodynamics of Hydrogen Sulfide Decomposition into Hydrogen and Diatomic Sulfur
Journal of Sulfur Chemistry. 2015.
V.36. N3. P.234-239. DOI: 10.1080/17415993.2015.1010533
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9
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Shubin A.A.
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Ruzankin S.P.
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Zilberberg I.L.
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Parmon V.N.
Distinct Activity of the Oxyl Fe(III) -O Group in the Methane Dissociation by Activated Iron Hydroxide: DFT Predictions
Chemical Physics Letters. 2015.
V.640. P.94-100. DOI: 10.1016/j.cplett.2015.10.016
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10
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Startsev A.N.
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Ruzankin S.P.
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Kravtsov E.A.
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Low Temperature Catalytic Decomposition of Hydrogen Sulfide into Hydrogen and Diatomic Gaseous Sulfur
Topics in Catalysis. 2013.
V.56. N11. P.969-980. DOI: 10.1007/s11244-013-0061-y
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11
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Ruzankin S.P.
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Net Spin and Polarization Components of the Spin Density for the Single Determinant in the Basis of Paired Orbitals
International Journal of Quantum Chemistry. 2012.
V.112. N18. P.3052-3058. DOI: 10.1002/qua.24228
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12
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Afanasʹev D.S.
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Larina T.V.
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Effect of Oxygen Adsorption on the Surface Plasmon Resonance of Oxide-Supported Silver Nanoparticles
Doklady Physical Chemistry. 2011.
V.436. N2. P.23-25. DOI: 10.1134/S0012501611020035
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13
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Zilberberg I.
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Paired Orbitals for Different Spins Equations
Journal of Computational Chemistry. 2010.
V.31. N1. P.84-89. DOI: 10.1002/jcc.21294
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14
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Zilberberg I.
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Spin-Polarized Self-Consistent-Field Equations for Paired Orbitals
Physical Review A - Atomic, Molecular and Optical Physics. 2010.
V.82. N4. P.042505. DOI: 10.1103/PhysRevA.82.042505
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15
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Zilberberg I.
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Ruzankin S.P.
Paired Orbitals for Different Spins Equations
arXiv.org, e-Print Archive, Physics. 2008.
NarXiv:0804.0967v1 [physics.chem-ph]. P.1-11.
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16
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Anufrienko V.F.
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Larina T.V.
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Identification of Gold Oxide Cluster Structures in Au/Al2O3 Catalysts for Low-Temperature CO Oxidation
Doklady Physical Chemistry. 2007.
V.413. N2. P.75-80. DOI: 10.1134/S001250160704001X
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17
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Zakharov I.I.
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Density Functional Theory Molecular Cluster Study of Copper Interaction with Nitric
Oxide Dimer in Cu-ZSM-5 Catalysts
The Journal of Physical Chemistry C. 2007.
V.111. N7. P.3080-3089. DOI: 10.1021/jp0650634
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18
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Ruzankin S.F.
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Quantum-Chemical Analysis of the CuCl2 Molecule
Journal of Structural Chemistry. 2006.
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19
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Ruzankin S.P.
ASFMS: A Program Package for ab initio Calculation of Absorption Spectra by Full Multiple Scattering
Computational Materials Science. 2006.
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20
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Khassin A.A.
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Peculiarities of the Electronic Spectra of Model Cu–Zn Catalysts of Methanol Synthesis in the Oxidized and Reduced States
Doklady Physical Chemistry. 2006.
V.409. N1. P.193-197. DOI: 10.1134/S0012501606070050
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21
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Avdeev V.I.
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Molecular Mechanism of Direct Alkene Oxidation with Nitrous Oxide: DFT Analysis
Kinetics and Catalysis. 2005.
V.46. N2. P.177-188. DOI: 10.1007/s10975-005-0066-z
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22
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Zilberberg I.
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Expansion of the Unrestricted Determinant in the Basis of Paired Orbitals
Chemical Physics Letters. 2004.
V.394. N1-3. P.165-170. DOI: 10.1016/j.cplett.2004.06.126
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23
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Zilberberg I.L.
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Unrestricted Density Functional Theory of the Bonding Between NO Radical and Ferrous Ion
Chemical Physics Letters. 2004.
V.394. N4-6. P.392-396. DOI: 10.1016/j.cplett.2004.06.144
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24
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Frolova Y.V.
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Zhidomirov G.M.
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Experimental and Theoretical Studies of the Electronic Spectra of Mixed Framework Phosphates of Zr and Co
The Journal of Physical Chemistry B. 2004.
V.108. N22. P.6969-6980. DOI: 10.1021/jp0363500
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25
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Ruzankin S.P.
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Zhidomirov G.M.
Closed and Open-Shell Atomic Oxygen on Silver: Two Distinct Patterns of the O1s Binding Energy and X-Ray Absorption
O K-Edge Spectra as Revealed by Density Functional Theory
Research on Chemical Intermediates. 2004.
V.30. N1. P.75-85. DOI: 10.1163/156856704322798061
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26
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Avdeev V.I.
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Mechanism of Direct Oxidation of Cyclohexene to Cyclohexanone with Nitrous Oxide. Theoretical Analysis by DFT Method
Chemical Communications. 2003.
V.9. N1. P.42-43. DOI: 10.1039/b208347g
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27
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Ruzankin S.F.
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Modeling Active Centers in Ammonia Synthesis. DFT Study of Dissociative Adsorption of N2 on Ru Clusters
Journal of Structural Chemistry. 2003.
V.44. N3. P.341-350. DOI: 10.1023/B:JORY.0000009659.26326.cd
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28
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Ruzankin S.F.
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Zhidomirov G.M.
Nest Defect as the Site of Stabilization of Transition Element Ions Implanted in High-Silica Zeolites. Cluster Calculation of Fe(II) and Fe(III) Ions Entrapped by the Zeolite Matrix
Journal of Structural Chemistry. 2002.
V.43. N2. P.229-233. DOI: 10.1023/A:1019636104801
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29
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Milov M.A.
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Oxygen Diffusion Through the Ag(111) Surface: A Quantum Chemical Study by the NDDO/MC Method
Journal of Structural Chemistry. 2000.
V.41. N2. P.200-205. DOI: 10.1007/BF02741583
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30
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Milov M.A.
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Oxygen Adsorption on the Ag(111) Surface: A Quantum Chemical Study by the NDDO/MC Method
Journal of Molecular Catalysis A: Chemical. 2000.
V.158. N1. P.309-312. DOI: 10.1016/S1381-1169(00)00096-0
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31
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Görling A.
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Density- and Density-Matrix-Based Coupled Kohn-Sham Methods for Dynamic Polarizabilities and Excitation Energies of Molecules
Journal of Chemical Physics. 1999.
V.110. N6. P.2785-2799. DOI: 10.1063/1.477922
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32
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Boronin A.I.
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The Concept of Quasimolecular Electrophilic Oxygen in Ethylene Epoxidation over Silver
Kinetics and Catalysis. 1999.
V.40. N5. P.653-672.
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33
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Mikheeva E.V.
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An Effect of the Zn3d-States on UV and X-Ray Spectra in ZnO
Journal of Electron Spectroscopy and Related Phenomena. 1998.
V.94. N1-2. P.59-71. DOI: 10.1016/S0368-2048(98)00147-9
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34
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Avdeev V.I.
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Theoretical Analysis of Thermally Stable Adsorption Forms of Oxygen on Silver
Journal of Structural Chemistry. 1997.
V.38. N4. P.519-527. DOI: 10.1007/BF02762732
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35
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Milov M.A.
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On the Molecular Models of Lewis Acid Sites on the Surface of γ-Al2 O3 and in Zeolites: A Density Functional Study of CO Adsorption
Journal of Structural Chemistry. 1997.
V.38. N5. P.698-702. DOI: 10.1007/BF02763880
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36
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Mikheeva E.P.
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Modeling the Photoelectron Spectra of the Valence O2p -Band of Zinc Oxide by the Xα-Scattered Wave Method
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V.38. N5. P.732-741. DOI: 10.1007/BF02763885
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37
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Avramov P.V.
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Theory of X-Ray Absorption Spectra of Strongly Correlated Copper Oxides
Physica C: Superconductivity and its Applications. 1997.
V.278. N1-2. P.94-106. DOI: 10.1016/S0921-4534(97)00086-5
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38
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Effects of Relativity on the Ni-CO, Pd-CO, and Pt-CO Bonding Mechanism: A Constrained Space Orbital Variation Analysis of Density Functional Results
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Chernov S.V.
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Geometry of the Oxygen Environment of Molybdenum in NiMoO4 Crystals
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40
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Coordination Behavior of the Core and Valence Levels of Low-Coordinated Oxygen Ions on the Surface of Magnesium Oxide
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41
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Chernov S.V.
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X α -SW Calculation of the XANES Spectra of Molybdenum in NiMoO4 and MoO3 Crystals
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42
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Neyman K.M.
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N2 and CO Molecules as Probes of Zeolite Acidity: an Infrared Spectroscopy and Density Functional Investigation
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43
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Albert K.
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On the Electronic and Geometric Structure of Bimetallic Clusters. A Comparison of the Novel Cluster Na6Pb to Na6Mg
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44
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Neyman K.M.
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Adsorption of CO Molecules on a MgO(001) Surface. Model Cluster Density Functional Study Employing a Gradient-Corrected Potential
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45
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Mikheeva E.P.
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SCF MS Xα Calculation for the Core Level Coordination Behavior of Low-Coordinated Oxygen Ions on the Surface of Magnesium Oxide
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46
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Quantum-Chemical Self-Consistent-Field Xα Scattered-Wave Investigation of La2CuO4 Vacant Surface Electron States
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47
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Avramov P.V.
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48
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Continuum States, XANES, and EXAFS for VO4 3− , CrO4 2− , and MnO4 −
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Kondratenko A.V.
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Quantum Chemistry and Spectroscopy of Highly Excited States of Coordination Compounds
Journal of Structural Chemistry. 1988.
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50
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Nemanova V.I.
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Kondratenko A.V.
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Ruzankin S.F.
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Bausk N.V.
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Xanes for Pd and Pt in Square and Octahedral Chloride Complexes
Journal of Structural Chemistry. 1988.
V.29. N2. P.221-228. DOI: 10.1007/BF00747983
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