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  1. 2014

  2. Oxygen vacancy formation energies in Sr-doped complex perovskites: ab initio thermodynamic study

    Gryaznov, D., Finnis, M. W., Evarestov, R. A. & Maier, J., 2014, In: Solid State Ionics. 254, p. 11-16

    Research output: Contribution to journal › Article

  3. Structure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations

    Bandura, A. V., Evarestov, R. A. & Lukyanov, S. I., 2014, Structure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations. p. 14781-14791

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

  4. Thermal stability and structures of gaseous GeB2O4 and GeMo2O7

    Lopatin, S. I., Panin, A. I., Shugurov, S. M. & Emelyanova, K. A., 2014, In: RSC Advances. 4, 75, p. 39725-39731

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

  5. TiS2 and ZrS2 Single and Double-Wall Nanotubes: First-Principles Study

    Bandura, A. V. & Evarestov, R. A., 2014, In: Journal of Computational Chemistry. 35, 5, p. 395-405

    Research output: Contribution to journal › Article

  6. 2013

  7. Thermodynamic properties and structure of gaseous BMO4

    Lopatin, S. I., Panin, A. I. & Shugurov, S. M., 5 Nov 2013, In: Dalton Transactions. 42, 2, p. 1210-1214 5 p.

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

  8. Thermochemical properties of gaseous titanium molybdates and tungstates

    Емельянова, К. А., Шугуров, С. М., Панин, А. И. & Лопатин, С. И., Jun 2013.

    Research output: Contribution to conference › Abstract

  9. Ab initio LCAO study of the atomic, electronic and magnetic structures and the lattice dynamics of triclinic CuWO4

    Kuzmin, A., Kalinko, A. & Evarestov, R. A., 2013, In: Acta Materialia. 61, p. 371-378

    Research output: Contribution to journal › Article

  10. A Comparative Ab Initio Thermodynamic Study of Oxygen Vacancies in ZnO and SrTiO3: Emphasis on Phonon Contribution

    Gryaznov, D., Blokhin, E., Sorokine, A., Kotomin, E. A. & Evarestov, R. A., 2013, In: Journal of Physical Chemistry C. 117, p. 13776-13784

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

  11. BaTiO3-Based Nanolayers and Nanotubes: First-Principles Calculations

    Evarestov, R. A., Bandura, A. V. & Kuruch, D. D., 2013, In: Journal of Computational Chemistry. 34, p. 175-186

    Research output: Contribution to journal › Article

  12. Four-faceted nanowires generated from densely-packed TiO2 rutile surfaces: Ab initio calculations

    Evarestov, R. A. & Zhukovskii, Y. F., 2013, In: Surface Science. 608, p. 226–240

    Research output: Contribution to journal › Article

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