Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Viktor Yu. Kovalskii"'
Publikováno v:
Molecular Catalysis. 528:112468
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eb90de906ecc3fdac75996172f08c829
https://doi.org/10.1016/j.mcat.2022.112468
https://doi.org/10.1016/j.mcat.2022.112468
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
Autor:
Valentin N. Parmon, Igor L. Zilberberg, D. Ovchinnikov, Viktor Yu. Kovalskii, S.Ph. Ruzankin, Jun-ya Hasegawa, Yan-Xia Chen, Aleksandr A. Shubin
Publikováno v:
Chemical Physics Letters. 679:193-199
Reactivity of the [FeO]2+ group in the abstraction of hydrogen from methane is determined by metastable oxyl state FeIII O causing the negative spin polarization of the methyl moiety as was shown by quantum-chemical means with the use of model iron h
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e5d3d3763cff9a6acc1cf740bb6fe910
https://doi.org/10.1016/j.cplett.2017.05.002
https://doi.org/10.1016/j.cplett.2017.05.002
Autor:
Denis A. Rychkov, Alexander A. Lomzov, Steven Hunter, Elena V. Boldyreva, Viktor Yu. Kovalskii, Colin R. Pulham
Publikováno v:
Computational and Theoretical Chemistry. 1088:52-61
A potential energy surface (PES) has been calculated for the protonated serotonin (5-HT) molecule in aqueous media. Three pairs of symmetrically equivalent minima were located using fully relaxed optimization at B3LYP/6-31G(d,p) level of theory. Inse
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1e9f20679dcf73faf1e556bd8efaf236
https://doi.org/10.1016/j.comptc.2016.04.027
https://doi.org/10.1016/j.comptc.2016.04.027
Autor:
Elena V. Boldyreva, Denis A. Rychkov, Carole A. Morrison, Viktor Yu. Kovalskii, Colin R. Pulham, Steven Hunter
Publikováno v:
Acta Crystallographica Section A Foundations and Advances. 70:C918-C918
Biologically active substances are in the focus of pharmaceutical and chemical research. Serotonin, one of the most common neurotransmitters, is widely studied in relation to its effect on humans from cellular to neurological levels. Although seroton
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::805784b3f66f8bc1028183dd836cd105
https://doi.org/10.1107/s2053273314090810
https://doi.org/10.1107/s2053273314090810