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  1. 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

  2. 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

  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. 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

  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. 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

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