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  1. 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

  2. A novel adsorption-based method for revealing the Si distribution in SAPO molecular sieves: The case of SAPO-11

    Grenev, I. V., Klimkin, N. D., Shamanaeva, I. A., Shubin, A. A., Chetyrin, I. A. & Gavrilov, V. Y., Dec 2021, In: Microporous and Mesoporous Materials. 328, 111503.

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

  3. Condensation of ammonium niobium oxalate studied by NMR crystallography and X-ray powder diffraction

    Papulovskiy, E., Kirik, S. D., Khabibulin, D. F., Shubin, A. A., Bondareva, V. M., Samoilo, A. S. & Lapina, O. B., 1 Sept 2020, In: Catalysis Today. 354, p. 26-35 10 p.

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

  4. Crystal structure of copper perchlorophthalocyanine analysed by 3D electron diffraction

    Gorelik, T. E., Habermehl, S., Shubin, A. A., Gruene, T., Yoshida, K., Oleynikov, P., Kaiser, U. & Schmidt, M. U., 1 Aug 2021, In: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 77, p. 662-675 14 p.

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

  5. 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

  6. 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

  7. 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

  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. 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

  10. Influence of Polarity and Ionic Strength on Intramolecular Spin Exchange in a Short Nitroxide Biradical, Containing Sulphur Atom in the Bridge

    Kokorin, A. I., Mladenova-Kattnig, B. Y., Gromov, O. I., Shubin, A. A., Zaripov, R. B. & Grampp, G., 1 Oct 2018, In: Applied Magnetic Resonance. 49, 10, p. 1059-1073 15 p.

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

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