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  1. 2015

  2. 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

  3. 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

  4. 2016

  5. 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

  6. 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

  7. 2017

  8. 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

  9. 2018

  10. 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

  11. 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

  12. 2019

  13. 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

  14. 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

  15. 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

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