13 citations · 30 across the 7 of their papers we have counts for
7 papers
Confinement of electron holes via the peroxo group formation in the negative charge-transfer materials on the example of SrFeO3: plane-wave density functional theory predictions
Nikita A. Afimchenko, Aleksandr A. Shubin, Igor L. Zilberberg +1
The present work puts forward a concept that the thermostable O1s XPS peaks with energy of about 531 eV in negative charge-transfer SrFeO_{3-δ} perovskite are determined by the per…
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…
Electron configuration of the [FeO](2+) group in the H-abstraction from methane: oxyl versus ferryl
Igor L. Zilberberg
This account presents author's opinion on the mechanism of the H-abstraction from methane by the [FeO](2+) group. In the course of reaction with hydrogen, the Fe-O bond in the ferr…
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…
Anion-radical oxygen centers in small (AgO)n clusters: density functional theory predictions
Egor V. Trushin, Igor L. Zilberberg
Anion-radical form of the oxygen centers O(-) is predicted at the DFT level for small silver oxide particles having the AgO stoichiometry. Model clusters (AgO)n appear to be ferrom…
Paired Orbitals for Different Spins equations
Igor Zilberberg, Sergey Ph. Ruzankin
Eigenvalue-type equations for Lowdin-Amos-Hall spin-paired (corresponding) orbitals are developed to provide an alternative to the standard spin-polarized Hartree-Fock or Kohn-Sham…