PROJECTION OF SINGLE-DETERMINANT SOLUTIONS OF SPIN-POLARIZED SELF-CONSISTENT FIELD EQUATIONS IN THE BASIS SET OF SPIN-PAIRED ORBITALS von Ovchinnikov, D. A., Ruzankin, S. F., Kovalskii, V. Yu, Zilberberg, I. L.

Volltext

Using Doping to Modify the Properties of SrFeO3 and SrCoO3 Oxides: DFT Calculations of the Electronic Structure von Gainutdinov, I. I., Nemudry, A. P., Zilberberg, I. L.

Volltext

Hidden radical reactivity of the [FeO]2+ group in the H-abstraction from methane: DFT and CASPT2 supported mechanism by the example of model iron (hydro)oxide species von Kovalskii, V., Shubin, A., Chen, Y., Ovchinnikov, D., Ruzankin, S.Ph, Hasegawa, J., Zilberberg, I., Parmon, V.N.

Volltext

Structure and Properties of Exotic Nano- and Mesodiamonds with Pentagonal Symmetry von Tomilin, F. N., Pomogaev, V. A., Melchakova, Yu. A., Artyushenko, P. V., Shubin, A. A., Volodin, A. M., Zilberberg, I. L., Avramov, P. V.

Volltext

Oxidation of Water to Molecular Oxygen by One-Electron Oxidants on Transition Metal Hydroxides von Chikunov, A. S., Taran, O. P., Shubin, A. A., Zilberberg, I. L., Parmon, V. N.

Volltext

Theoretical study of the formation of closed curved graphite-like structures during annealing of diamond surface von Kuznetsov, V. L., Zilberberg, I. L., Butenko, Yu. V., Chuvilin, A. L., Segall, B.

Volltext

Electron structure of oxygen complexes of ferrous ion center von Malykhin, S., Zilberberg, I., Zhidomirov, G.M.

Volltext

Editorial Introduction to JSTQE Issue on Photonics for Synthetic Dimension and Topological Insulators von Pavesi, Lorenzo, Carusotto, Iacopo, Zilberberg, Oded, Zhou, Zhengwei

Volltext

The influence of A- and B-cation substitution on electronic structure of SrFeO3 and SrCoO3 von Gainutdinov, I.I., Nemudry, A.P., Zilberberg, I.L.

Volltext

Hydrogen abstraction from methane on cristobalite supported W and Mn oxo complexes: A DFT study von Shubin, A., Zilberberg, I., Ismagilov, I., Matus, E., Kerzhentsev, M., Ismagilov, Z.

Volltext

Structure and stability of small zinc oxide clusters von Trushin, E. V., Zilberberg, I. L., Bulgakov, A. V.

Volltext

Analysis of spin-polarized solutions in the basis set of paired orbitals von Ruzankin, S. Ph, Shubin, A. A., Koval’skii, V. Yu, Zil’berberg, I. L.

Volltext

DFT predictions for hydrogen atom transfer at the [FeO]2+ group: A distinct activity of the oxyl state FeIII-O von Zilberberg, I. L., Shubin, A. A., Ruzankin, S. Ph, Kovalskii, V. Yu, Ovchinnikov, D. A., Parmon, V. N.

Volltext

Adsorption energy of the As atom on the Pd(111) surface according to the density functional theory data von Malykhin, S. E., Burylin, M. Yu, Burylin, S. Yu, Zil’berberg, I. L.

Volltext

Oxygen adsorption on the Ag(111) surface: a quantum chemical study by the NDDO/MC method von Milov, M.A, Zilberberg, I.L, Ruzankin, S.Ph, Zhidomirov, G.M

Volltext

Semiempirical NDDO/MC calculations of the excited states of the chromate ion von Zilberberg, I. L., Zhidomirov, G. M.

Volltext

Forms of chemisorbed oxygen on Ag(110): Semiempirical investigation by the nddo/mc method von Zilberberg, I. L., Zhidomirov, G. M.

Volltext

On the use of a model function of Coulomb hole approximation for evaluation of the Coulomb integrals in semiempirical SCF MO methods von Filatov, M.J., Zilberberg, I.L., Zhidomirov, G.M.

Volltext

Coulomb hybrid two-electron integrals for transition metal atoms: comparison of theoretical integrals with those evaluated from spectroscopic data von Zilberberg, I.L., Filatov, M.J., Zhidomirov, G.M.

Volltext

NDDO/MC : a new semiempirical SCF MO method for transition metal complexes von FILATOV, M. J, ZILBERBERG, I. L, ZHIDOMIROV, G. M

Volltext