13 citations · 17 across the 3 of their papers we have counts for
3 papers
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…
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…