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  1. 2022

  2. Structure and Properties of Exotic Nano- and Mesodiamonds with Pentagonal Symmetry

    Tomilin, F. N., Pomogaev, V. A., Melchakova, Y. A., Artyushenko, P. V., Shubin, A. A., Volodin, A. M., Zilberberg, I. L. & Avramov, P. V., Mar 2022, In: Russian Physics Journal. 64, 11, p. 2046-2051 6 p.

    Research output: Contribution to journal › Article › peer-review

  3. 2021

  4. Projection of single-determinant solutions of spin-polarized self-consistent field equations in the basis set of spin-paired orbitals

    Ovchinnikov, D. A., Ruzankin, S. F., Kovalskii, V. Y. & Zilberberg, I. L., Aug 2021, In: Journal of Structural Chemistry. 62, 8, p. 1147-1166 20 p.

    Research output: Contribution to journal › Article › peer-review

  5. The FeIV-O• oxyl unit as a key intermediate in water oxidation on the FeIII-hydroxide: DFT predictions

    Shubin, A. A., Kovalskii, V. Y., Ruzankin, S. P., Zilberberg, I. L., Parmon, V. N., Tomilin, F. N. & Avramov, P. V., 15 May 2021, In: International Journal of Quantum Chemistry. 121, 10, e26610.

    Research output: Contribution to journal › Article › peer-review

  6. Entropy driven preference for alkene adsorption at the pore mouth as the origin of pore-mouth catalysis for alkane hydroisomerization in 1D zeolites

    Shubin, A. A. & Zilberberg, I. L., 21 Jan 2021, In: Catalysis Science and Technology. 11, 2, p. 563-574 12 p.

    Research output: Contribution to journal › Article › peer-review

  7. 2020

  8. The Charge Transfer Complex Formed between the Components of Photopolymer Material as an Internal Sensitizer of Spectral Sensitivity

    Derevyanko, D. I., Shelkovnikov, V. V., Kovalskii, V. Y., Zilberberg, I. L., Aliev, S. I., Orlova, N. A. & Ugozhaev, V. D., 15 Oct 2020, In: ChemistrySelect. 5, 38, p. 11939-11947 9 p.

    Research output: Contribution to journal › Article › peer-review

  9. Oxygen transport in Pr nickelates: Elucidation of atomic-scale features

    Sadykov, V., Pikalova, E., Eremeev, N., Shubin, A., Zilberberg, I., Prosvirin, I., Sadovskaya, E. & Bukhtiyarov, A., 1 Jan 2020, In: Solid State Ionics. 344, 9 p., 115155.

    Research output: Contribution to journal › Article › peer-review

  10. 2019

  11. Using Doping to Modify the Properties of SrFeO 3 and SrCoO 3 Oxides: DFT Calculations of the Electronic Structure

    Gainutdinov, I. I., Nemudry, A. P. & Zilberberg, I. L., 1 Feb 2019, In: Journal of Structural Chemistry. 60, 2, p. 171-178 8 p.

    Research output: Contribution to journal › Article › peer-review

  12. Ab initio molecular dynamic study of structure and atomic motions in SrCoO3-x and SrCo0.875Mo0.125O3-x

    Gainutdinov, I., Nemudry, A. & Zilberberg, I., 2019, In: Materials Today: Proceedings. 25, p. 435-438 4 p.

    Research output: Contribution to journal › Conference article › peer-review

  13. The influence of A- And B-cation substitution on electronic structure of SrFeO3 and SrCoO3

    Gainutdinov, I. I., Nemudry, A. P. & Zilberberg, I. L., 2019, In: Materials Today: Proceedings. 12, p. 21-24 4 p.

    Research output: Contribution to journal › Conference article › peer-review

  14. 2018

  15. Hydrogen abstraction from methane on cristobalite supported W and Mn oxo complexes: A DFT study

    Shubin, A., Zilberberg, I., Ismagilov, I., Matus, E., Kerzhentsev, M. & Ismagilov, Z., 1 Feb 2018, In: Molecular Catalysis. 445, p. 307-315 9 p.

    Research output: Contribution to journal › Article › peer-review

  16. Oxidation of Water to Molecular Oxygen by One-Electron Oxidants on Transition Metal Hydroxides

    Chikunov, A. S., Taran, O. P., Shubin, A. A., Zilberberg, I. L. & Parmon, V. N., 1 Jan 2018, In: Kinetics and Catalysis. 59, 1, p. 23-47 25 p.

    Research output: Contribution to journal › Article › peer-review

  17. 2017

  18. 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

    Kovalskii, V., Shubin, A., Chen, Y., Ovchinnikov, D., Ruzankin, S. P., Hasegawa, J., Zilberberg, I. & Parmon, V. N., 1 Jul 2017, In: Chemical Physics Letters. 679, p. 193-199 7 p.

    Research output: Contribution to journal › Article › peer-review

  19. 2016

  20. DFT predictions for hydrogen atom transfer at the [FeO]2+ group: A distinct activity of the oxyl state FeIII-O•

    Zilberberg, I. L., Shubin, A. A., Ruzankin, S. P., Kovalskii, V. Y., Ovchinnikov, D. A. & Parmon, V. N., 6 Dec 2016, International Conference of Computational Methods in Sciences and Engineering 2016, ICCMSE 2016. Kalogiratou, Z., Simos, T. E., Monovasilis, T., Simos, T. E. & Simos, T. E. (eds.). American Institute of Physics Inc., 020027. (AIP Conference Proceedings; vol. 1790).

    Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Research › peer-review

  21. Analysis of spin-polarized solutions in the basis set of paired orbitals

    Ruzankin, S. P., Shubin, A. A., Koval’skii, V. Y. & Zil’berberg, I. L., 1 Sept 2016, In: Journal of Structural Chemistry. 57, 5, p. 997-1014 18 p.

    Research output: Contribution to journal › Article › peer-review

  22. 2015

  23. Distinct activity of the oxyl FeIII-O• group in the methane dissociation by activated iron hydroxide: DFT predictions

    Shubin, A. A., Ruzankin, S. P., Zilberberg, I. L. & Parmon, V. N., 1 Nov 2015, In: Chemical Physics Letters. 640, p. 94-100 7 p.

    Research output: Contribution to journal › Article › peer-review

  24. The routes of association of (hydro)oxo centers on iron hydroxide at the water oxidation process: DFT predictions

    Shubin, A. A., Ruzankin, S. P., Zilberberg, I. L., Taran, O. P. & Parmon, V. N., 5 Jan 2015, In: Chemical Physics Letters. 619, p. 126-132 7 p.

    Research output: Contribution to journal › Article › peer-review

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