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  1. 2017

  2. First-principles calculations on Fe-Pt nanoclusters of various morphologies

    Platonenko, A., Piskunov, S., Bocharov, D., Zhukovskii, Y. F., Evarestov, R. A. & Bellucci, S., 1 Dec 2017, In: Scientific Reports. 7, 1, 10579.

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

  3. Water adsorption on α-V2O5 surface and absorption in V2O5∙nH2O xerogel: DFT study of electronic structure

    Porsev, V. V., Bandura, A. V. & Evarestov, R. A., 1 Dec 2017, In: Surface Science. 666, p. 76-83 8 p.

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

  4. Phonon spectra, electronic, and thermodynamic properties of WS2 nanotubes

    Evarestov, R. A., Bandura, A. V., Porsev, V. V. & Kovalenko, A. V., 15 Nov 2017, In: Journal of Computational Chemistry. 38, 30, p. 2581-2593 13 p.

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

  5. First-principles modeling of hafnia-based nanotubes

    Evarestov, R. A., Bandura, A. V., Porsev, V. V. & Kovalenko, A. V., 15 Sep 2017, In: Journal of Computational Chemistry. 38, 24, p. 2088-2099 12 p.

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

  6. Atom–atom force field for simulation of zirconia bulk, nanosheets and nanotubes

    Bandura, A. V., Lukyanov, S. I. & Evarestov, R. A., 13 Aug 2017, In: Molecular Simulation. 43, 12, p. 886-899 14 p.

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

  7. Simulation of Young's moduli for hexagonal ZnO [0 0 0 1]-oriented nanowires: First principles and molecular mechanical calculations

    Bandura, A. V., Evarestov, R. A., Lukyanov, S. I., Piskunov, S. & Zhukovskii, Y. F., 1 Aug 2017, In: Materials Research Express. 4, 8, 085014.

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

  8. Doped 1D Nanostructures of Transition-metal Oxides: First-principles Evaluation of Photocatalytic Suitability

    Zhukovskii, Y. F., Piskunov, S., Lisovski, O., Bocharov, D. & Evarestov, R. A., 1 Jun 2017, In: Israel Journal of Chemistry. 57, 6, p. 461-476 16 p.

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

  9. First-principles Calculations of InS-based Nanotubes

    Bandura, A. V., Kuruch, D. D. & Evarestov, R. A., 1 Jun 2017, In: Israel Journal of Chemistry. 57, 6, p. 490-500 11 p.

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

  10. Use of Wyckoff position splittings in the supercell model of crystals with point defects

    Evarestov, R. A., Kitaev, Y. E. & Porsev, V. V., 1 Jun 2017, In: Journal of Applied Crystallography. 50, 3, p. 893-900 8 p.

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

  11. First-principles calculations of oxygen interstitials in corundum: A site symmetry approach

    Evarestov, R. A., Platonenko, A., Gryaznov, D., Zhukovskii, Y. F. & Kotomin, E. A., 2017, In: Physical Chemistry Chemical Physics. 19, 37, p. 25245-25251 7 p.

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

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