13 citations · 13 across the 4 of their papers we have counts for
4 papers
The role of silanol nests in the activation of the [Fe=O]2+ group in the reaction of hydrogen atom transfer from methane
Viktor Yu. Kovalskii
Silanol nests can play the role of places into which positively charged groups, such as, [FeO]2+, can invade. In the framework of this work, the influence of such structures on the…
Water oxidation versus hydroxylation by the terminal oxo center of the Fe(III)-hydroxide: DFT predictions
Aleksandr A. Shubin, Viktor Yu. Kovalskii, Sergey Ph. Ruzankin +2
The O-O coupling process is considered on terminal monocoordinated oxo centers in the gamma FeOOH hydroxide modeled by iron tetramer cubane cluster with the Fe4O4 core. The density…
Effect of support on the vanadyl oxygen abstraction in supported vanadia
Viktor Kovalskii, Igor Zilberberg
Supported vanadia catalysts are modeled within the cluster DFT approach to get an insight into the mechanism in which the support affects the activity of vanadia in the oxidation p…
Hidden radical reactivity of the [FeO]2+ group of the (hydro)oxide species in the H-abstraction from methane: a DFT and CASPT2 study
V. Kovalskii, A. A. Shubin, Y. Chen +5
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 moi…