13 citations · 30 across the 7 of their papers we have counts for
4 papers · 1 filter
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…
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…
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…