Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Sergey Ph. Ruzankin"'
Autor:
Valentin N. Parmon, Felix N. Tomilin, Igor L. Zilberberg, Aleksandr A. Shubin, Sergey Ph. Ruzankin, Pavel V. Avramov, Viktor Yu. Kovalskii
The O-O coupling process in water oxidation on the gamma FeOOH hydroxide catalyst is simulated by means of density functional theory using model iron cubane cluster Fe4O4(OH)4. A key reactive intermediate is proposed to be the HO-FeIV-O• oxyl unit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::68f2a11de001a001d10cb601071397af
https://doi.org/10.22541/au.159110418.88055852
https://doi.org/10.22541/au.159110418.88055852
Publikováno v:
Chemical Physics Letters. 640:94-100
The abstraction of hydrogen from methane on the terminal iron-oxo group in the ferryl Fe IV O and oxyl Fe III O states, the hydrogen peroxide group Fe OOH and the peroxo group Fe OO Fe created in iron hydroxide was modeled by means of the density fun
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4c088e3114d4abfb15b34c46aaebf2fe
https://doi.org/10.1016/j.cplett.2015.10.016
https://doi.org/10.1016/j.cplett.2015.10.016
Autor:
Valentin N. Parmon, Igor L. Zilberberg, Sergey Ph. Ruzankin, Aleksandr A. Shubin, Oxana P. Taran
Publikováno v:
Chemical Physics Letters. 619:126-132
The formation of the O O bond in the water oxidation catalyzed by the iron hydroxides was modeled with the Fe 4 O 4 (OH) 4 and Fe 2 O 2 (OH) 4 complexes by means of the density functional theory. Consideration of the local minima and transition state
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::06cd49775ec1e3121a9ba8f7f440d812
https://doi.org/10.1016/j.cplett.2014.11.061
https://doi.org/10.1016/j.cplett.2014.11.061
Publikováno v:
International Journal of Quantum Chemistry. 112:3052-3058
A decomposition of the spin density into the net spin density and polarization density for the unrestricted Kohn–Sham (KS) determinant in the basis of Lowdin–Amos–Hall paired orbitals (PO) is derived. In PO basis set, the net spin part of spin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3eabb6479c71ef5634c185452b7530cf
https://doi.org/10.1002/qua.24228
https://doi.org/10.1002/qua.24228
Autor:
Ivan I. Zakharov, Zinfer R. Ismagilov, Svetlana A. Yashnik, Olga I. Zakharova, Sergey Ph. Ruzankin, Vladimir F. Anufrienko
Publikováno v:
The Journal of Physical Chemistry C. 111:3080-3089
The various quantum chemical models of catalytic active site in Cu−ZSM-5 zeolites are analyzed. The density functional theory (DFT) is used to calculate the electronic structure of molecular cluster (HO)3Al−O−Cu−O−Cu modeling the catalytic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4293554f0266cf6f073a9301cd0fca75
https://doi.org/10.1021/jp0650634
https://doi.org/10.1021/jp0650634
Autor:
Sergey Ph. Ruzankin, Igor Zilberberg
Publikováno v:
Chemical Physics Letters. 394:165-170
An analysis of spin mixture contained in the unrestricted determinant using Lowdin–Amos-Hall paired orbitals (POs) is developed. The space of POs is divided into subspaces of completely, partially and non-overlapping orbitals. Spin contamination is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e79a4d6024f402392e0d731e04c65946
https://doi.org/10.1016/j.cplett.2004.06.126
https://doi.org/10.1016/j.cplett.2004.06.126
Publikováno v:
Chemical Physics Letters. 394:392-396
Bonding between NO and the Fe(II) center to form so-called {FeNO} 7 unit has been studied using simplistic Fe(NO)(OH) 2 system within the unrestricted density functional theory using hybrid and pure exchange-correlation functionals. To analyze in det
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1d8589fcdd24018e86251a347388c485
https://doi.org/10.1016/j.cplett.2004.06.144
https://doi.org/10.1016/j.cplett.2004.06.144
Autor:
Sergey Ph. Ruzankin, and Martin A. Fedotov, Vladislav A. Sadykov, Yulia V. Frolova, Georgii M. Zhidomirov, Vasilii I. Avdeev
Publikováno v:
The Journal of Physical Chemistry B. 108:6969-6980
Electronic diffuse reflectance spectra were acquired for samples of mixed framework phosphates of zirconium and cobalt calcined in a broad temperature range (40-900 °C). Analysis of the spectral features and their comparison with data available for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c95edf6d37b4760d0dcfe5d5eeb494bd
https://doi.org/10.1021/jp0363500
https://doi.org/10.1021/jp0363500
Publikováno v:
The Journal of Chemical Physics. 110:2785-2799
Basis set methods for calculating dynamic polarizabilities and excitation energies via coupled Kohn–Sham equations within time-dependent density functional theory are introduced. The methods can be employed after solving the ground state Kohn–Sha
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::145653d2c349d84dd2a43ff168da902b
https://doi.org/10.1063/1.477922
https://doi.org/10.1063/1.477922
Publikováno v:
Chemical Physics Letters. 248:109-115
Using a density functional based constrained space orbital variation technique, we have analyzed the importance of relativistic effects on the various mechanisms which affect the metal-CO bond in Ni, Pd, and Pt monocarbonyls. The bonding is dominated
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::27b30ea99a4b545a4d97c37a41962709
https://doi.org/10.1016/0009-2614(95)01273-7
https://doi.org/10.1016/0009-2614(95)01273-7