Zobrazeno 1 - 10
of 48
pro vyhledávání: '"Ivan I. Zakharov"'
Autor:
Ivan I. Zakharov, Ayodeji A. Ijagbuji, Roman N. Fedotov, Marina G. Loriya, Alexei B. Tselishtev
Publikováno v:
Journal of Environmental Chemical Engineering. 3:405-412
The proposed scheme for methane oxidation to methanol in a vapor–gas system: CH 4 + 1 2 O 2 + ( hv / HNO 3 ) → CH 3 OH under mild conditions: at a temperature (T = 100 °C), atmospheric pressure (P = 1 atm), ultraviolet radiation of HNO3 (λ > 23
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a54a818978e4b3ce651e976cda14c302
https://doi.org/10.1016/j.jece.2014.08.008
https://doi.org/10.1016/j.jece.2014.08.008
Publikováno v:
Advanced Materials Research. 660:51-56
The direct conversion of propane and butane fraction (existing as mixtures rather than separate products) to methanol as well as the reaction mechanism under visible light source (λ=420 nm) and the catalytic action of •NO2 have been evaluated. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0d90aaf7c7503e486c41f0a475ea26d4
https://doi.org/10.4028/www.scientific.net/amr.660.51
https://doi.org/10.4028/www.scientific.net/amr.660.51
Publikováno v:
Journal of Structural Chemistry. 54:10-16
Quantum chemical calculations of the electronic and geometric structure of the HOO-N=N-OOH intermediate in the activation reaction of molecular nitrogen are performed by the density functional theory method at the B3LYP/6-311++G(3df,3pd) level. For H
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7e0aba45d81e0ea8bf856d06d69969f1
https://doi.org/10.1134/s0022476613010022
https://doi.org/10.1134/s0022476613010022
Autor:
Ivan I. Zakharov, Anton V. Filonchook, Alexandr V. Shevchenko, Alexei B. Tselishtev, Boris F. Minaev, Olga I. Zakharova
Publikováno v:
ChemPhysChem. 11:4028-4034
Photochemical reaction of the electronically excited NO(2)* species with the water molecule is studied in terms of a new version of density functional theory by selecting the specific (2)A'' symmetry of the whole system, which is different from the g
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b14bfe7c2bae3d4352653ab3c043a02e
https://doi.org/10.1002/cphc.201000440
https://doi.org/10.1002/cphc.201000440
Publikováno v:
Journal of Structural Chemistry. 50:805-813
Based on the B3LYP/6-311++G(3df,3pd) density functional method, quantum chemical calculations of the electronic structure, geometry, and thermodynamic parameters of eight isomers of nitric acid (three known isomers in the form of peroxynitrous acid O
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::481874e26aaa4614e8a6322fe07bd211
https://doi.org/10.1007/s10947-009-0121-0
https://doi.org/10.1007/s10947-009-0121-0
Autor:
O. I. Zakharova, Ivan I. Zakharov
Publikováno v:
Journal of Structural Chemistry. 50:212-218
The geometrical, electronic, and thermodynamic parameters of three known isomers of dinitrogen trioxide N2O3 were calculated by the density functional theory DFT/B3LYP method using the 6-311++G(3df) basis. The structure of the new isomer, NONO2, was
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::009e938972a600da38bf0057eca48dab
https://doi.org/10.1007/s10947-009-0031-1
https://doi.org/10.1007/s10947-009-0031-1
Publikováno v:
Journal of Molecular Catalysis A: Chemical. 270:164-170
The adsorption of carbon monoxide on activated MgCl2 has been investigated within DFT using different models of the MgCl2 surface. All the models were Mg6Cl10 clusters with two saturating OH groups. It has been found that the adsorption sites within
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b8140c7b4063a7e3ee0b75fea86410d3
https://doi.org/10.1016/j.molcata.2006.12.046
https://doi.org/10.1016/j.molcata.2006.12.046
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
Publikováno v:
Journal of Structural Chemistry. 48:S147-S159
A DFT quantum-chemical study of NO adsorption and reactivity on the Cu20 and Cu16 metal clusters showed that only the molecular form of NO is stabilized on the copper surface. The heat of monomolecular adsorption was calculated to be ΔH m = −49.9
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e0cd4cbfb7fef71d27857b2411408994
https://doi.org/10.1007/s10947-007-0158-x
https://doi.org/10.1007/s10947-007-0158-x
Autor:
Anatolii N. Startsev, O. V. Voroshina, Valentin N. Parmon, N. A. Chashkova, Ivan I. Zakharov, A. V. Pashigreva
Publikováno v:
Russian Journal of Physical Chemistry. 80:1403-1410
The molecular mechanism of interaction of two hydrogen sulfide molecules with the ( Co III − H o ) 2 S 2 ( SH 2 ) 4 model active center containing occluded hydrogen was studied by the density functional theory method with the B3P86 hybrid exchange-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::782a076eabbe7b2fd38b865e3c70b8b4
https://doi.org/10.1134/s0036024406090081
https://doi.org/10.1134/s0036024406090081