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1

Net spin and polarization components of the spin density for the single determinant in the basis of paired orbitals

Sergey Ph. Ruzankin, Igor Lyskov, Igor L. Zilberberg

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 265 KB

english, 2012

2

Low Temperature Catalytic Decomposition of Hydrogen Sulfide into Hydrogen and Diatomic Gaseous Sulfur

Startsev, A. N., Kruglyakova, O. V., Chesalov, Yu. A., Ruzankin, S. Ph., Kravtsov, E. A., Larina, T. V., Paukshtis, E. A.

Journal:

Topics in Catalysis

Year:

2013

Language:

english

File:

PDF, 624 KB

english, 2013

3

Adsorption dependence of vacant-electronic-state densities: As adatom on a lanthanum oxide surface

Avramov, Pavel V., Ruzankin, Sergey Ph., Zhidomirov, Georgy M.

Journal:

Physical Review B

Year:

1992

Language:

english

File:

PDF, 319 KB

english, 1992

4

vacant surface electron states

Avramov, Pavel V., Ruzankin, Sergey Ph., Zhidomirov, Georgy M.

Journal:

Physical Review B

Year:

1992

Language:

english

File:

PDF, 326 KB

english, 1992

5

The reaction thermodynamics of hydrogen sulfide decomposition into hydrogen and diatomic sulfur

Startsev, A.N., Bulgakov, N.N., Ruzankin, S. Ph., Kruglyakova, O.V., Paukshtis, E.A.

Journal:

Journal of Sulfur Chemistry

Year:

2015

Language:

english

File:

PDF, 253 KB

english, 2015

6

On the electronic and geometric structure of bimetallic clusters. A comparison of the novel cluster Na6Pb to Na6Mg

Katrin Albert, Konstantin M. Neyman, Vladimir A. Nasluzov, Sergey Ph. Ruzankin, Chahan Yeretzian, Notker Rösch

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 618 KB

english, 1995

7

Adsorption of CO molecules on a MgO(001) surface. Model cluster density functional study employing a gradient-corrected potential

Konstantin M. Neyman, Sergey Ph. Ruzankin, Notker Rösch

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 814 KB

english, 1995

8

Effects of relativity on the NiCO, PdCO, and PtCO bonding mechanism: a constrained space orbital variation analysis of density functional results

Sai-Cheong Chung, Sven Krüger, Sergey Ph. Ruzankin, Gianfranco Pacchioni, Notker Rösch

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 557 KB

english, 1996

9

Expansion of the unrestricted determinant in the basis of paired orbitals

Igor Zilberberg, Sergey Ph. Ruzankin

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 295 KB

english, 2004

10

Unrestricted density functional theory of the bonding between NO radical and ferrous ion

Igor Zilberberg, Sergey Ph. Ruzankin, Sergey Malykhin, G.M. Zhidomirov

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 1.16 MB

english, 2004

11

Oxygen adsorption on the Ag(111) surface: a quantum chemical study by the NDDO/MC method

M.A Milov, I.L Zilberberg, S.Ph Ruzankin, G.M Zhidomirov

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2000

Language:

english

File:

PDF, 116 KB

english, 2000

12

An effect of the Zn3d-states on UV and X-ray spectra in ZnO

E.P. Mikheeva, S.V. Koscheev, S.Ph. Ruzankin, G.M. Zhidomirov, S.A. Leontiev, V.G. Devjatov, A.E. Cherkashin

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

1998

Language:

english

File:

PDF, 335 KB

english, 1998

13

Theory of X-ray absorption spectra of strongly correlated copper oxides

Pavel V. Avramov, Sergei G. Ovchinnikov, Vladimir A. Gavrichkov, Sergei Ph. Ruzankin

Journal:

Physica C: Superconductivity

Year:

1997

Language:

english

File:

PDF, 959 KB

english, 1997

14

Identification of gold oxide cluster structures in Au/Al2O3catalysts for low-temperature CO oxidation

V. F. Anufrienko, B. L. Moroz, T. V. Larina, S. Ph. Ruzankin, V. I. Bukhtiyarov, V. N. Parmon

Journal:

Doklady Physical Chemistry

Year:

2007

Language:

english

File:

PDF, 202 KB

english, 2007

15

Closed and open-shell atomic oxygen on silver: two distinct patterns of the O1sbinding energy and X-ray absorption OK-edge spectra as revealed by density functional theory

Sergei Ph. Ruzankin, Igor Zilberberg, Georgii M. Zhidomirov

Journal:

Research on Chemical Intermediates

Year:

2004

Language:

english

File:

PDF, 241 KB

english, 2004

16

N2and CO molecules as probes of zeolite acidity: an infrared spectroscopy and density functional investigation

Konstantin M. Neyman, Paul Strodel, Sergey Ph. Ruzankin, Norbert Schlensog, Helmut Knözinger, Notker Rösch

Journal:

Catalysis Letters

Year:

1995

Language:

english

File:

PDF, 830 KB

english, 1995

17

SCF MS Xα calculation for the core level coordination behavior of low-coordinated oxygen ions on the surface of magnesium oxide

E. P. Mikheeva, S. Ph. Ruzankin, G. M. Zhidomirov

Journal:

Reaction Kinetics, Mechanisms and Catalysis

Year:

1993

Language:

english

File:

PDF, 321 KB

english, 1993

18

ASFMS: A program package for ab initio calculation of absorption spectra by full multiple scattering

Journal:

Computational Materials Science

Year:

2006

Language:

english

File:

PDF, 210 KB

english, 2006

19

Mechanism of direct oxidation of cyclohexene to cyclohexanone with nitrous oxide. Theoretical analysis by DFT method

Avdeev, Vasilii I., Ruzankin, Sergey Ph., Zhidomirov, Georgii M.

Journal:

Chemical Communications

Year:

2003

Language:

english

File:

PDF, 220 KB

english, 2003

20

Spin-polarized self-consistent-field equations for paired orbitals

Zilberberg, Igor, Ruzankin, Sergey Ph.

Journal:

Physical Review A

Year:

2010

Language:

english

File:

PDF, 137 KB

english, 2010

21

Density- and density-matrix-based coupled Kohn–Sham methods for dynamic polarizabilities and excitation energies of molecules

Görling, Andreas, Heinze, Habbo H., Ruzankin, Sergey Ph., Staufer, Markus, Rösch, Notker

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 418 KB

english, 1999

22

Density Functional Theory Molecular Cluster Study of Copper Interaction with Nitric Oxide Dimer in Cu−ZSM-5 Catalysts

Zakharov, Ivan I., Ismagilov, Zinfer R., Ruzankin, Sergey Ph., Anufrienko, Vladimir F., Yashnik, Svetlana A., Zakharova, Olga I.

Journal:

The Journal of Physical Chemistry C

Year:

2007

Language:

english

File:

PDF, 380 KB

english, 2007

23

Experimental and Theoretical Studies of the Electronic Spectra of Mixed Framework Phosphates of Zr and Co

Frolova, Yulia V., Avdeev, Vasilii I., Ruzankin, Sergey Ph., Zhidomirov, Georgii M., Fedotov, Martin A., Sadykov, Vladislav A.

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 270 KB

english, 2004

24

The routes of association of (hydro)oxo centers on iron hydroxide at the water oxidation process: DFT predictions

Shubin, Aleksandr A., Ruzankin, Sergey Ph., Zilberberg, Igor L., Taran, Oxana P., Parmon, Valentin N.

Journal:

Chemical Physics Letters

Year:

2015

Language:

english

File:

PDF, 1.78 MB

english, 2015

25

Distinct activity of the oxyl FeIIIO group in the methane dissociation by activated iron hydroxide: DFT predictions

Shubin, Aleksandr A., Ruzankin, Sergey Ph., Zilberberg, Igor L., Parmon, Valentin N.

Journal:

Chemical Physics Letters

Year:

2015

Language:

english

File:

PDF, 1.23 MB

english, 2015

26

Low-temperature catalytic decomposition of hydrogen sulfide on metal catalysts under layer of solvent

Startsev, A. N., Kruglyakova, O. V., Chesalov, Yu. A., Paukshtis, E. A., Avdeev, V. I., Ruzankin, S. Ph. , Zhdanov, A. A., Molina, I. Yu., Plyasova, L. M.

Journal:

Journal of Sulfur Chemistry

Year:

2016

Language:

english

File:

PDF, 1.87 MB

english, 2016

27

AIP Conference Proceedings [Author(s) INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2016 (ICCMSE 2016) - Athens, Greece (17–20 March 2016)] - DFT predictions for hydrogen atom transfer at the [FeO]2+ group: A distinct activity of the oxyl state FeIII-O•

Zilberberg, I. L., Shubin, A. A., Ruzankin, S. Ph., Kovalskii, V. Yu., Ovchinnikov, D. A., Parmon, V. N.

Year:

2016

Language:

english

File:

PDF, 928 KB

english, 2016

28

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

Kovalskii, V., Shubin, A., Chen, Y., Ovchinnikov, D., Ruzankin, S.Ph., Hasegawa, J., Zilberberg, I., Parmon, V.N.

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 1.43 MB

english, 2017

29

Analysis of spin-polarized solutions in the basis set of paired orbitals

S. Ph. Ruzankin,A. A. Shubin,V. Yu. Koval’skii…

Journal:

Journal of Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.82 MB

english, 2016