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  1. 2009

  2. First principles calculations of oxygen adsorption on the UN(0 0 1) surface

    Zhukovskii, Y. F., Bocharov, D., Kotomin, E. A., Evarestov, R. A. & Bandura, A. V., 1 Jan 2009, In: Surface Science. 603, 1, p. 50-53 4 p.

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

  3. Hybrid HF-DFT Modelling of Water Adsorption on (001) Surface of Orthorhombic and Cubic SrHfO(3)

    Evarestov, R. A. & Bandura, B. E. N., 2009, In: Integrated Ferroelectrics. 108, p. 37-45

    Research output: Contribution to journal › Article

  4. Surface Modelling on heavy atom Crystalline Compounds: HfO(2) and Uo92) fluorite structures

    Evarestov, R., Bandura, A. & Blokhin, E., 2009, In: Acta Materialia. 57, 2, p. 600-606

    Research output: Contribution to journal › Article

  5. Компьютерное моделирование наноструктур: квантовохимические расчеты неорганических нанотрубок

    Эварестов, Р. А. & Бандура, А. В. П. А. И., 2009, Суперкомпьютерные технологии в науке, образовании и промышленности/Под редакцией: академика В.А. Садовничего, академика Г.И. Савина, чл.-корр. РАН Вл.В. Воеводина.-М.: Издательство Московского университета, 2009.-232 с.. p. 16

    Research output: Chapter in Book/Report/Conference proceeding › Article in an anthology › Research

  6. 2008

  7. Surface relaxation and tilting in SrHfO3 orthorhombic perovskite: Hybrid HF-DFT LCAO calculations

    Evarestov, R. A., Bandura, A. V. & Blokhin, E. N., 15 Dec 2008, In: Surface Science. 602, 24, p. 3674-3682 9 p.

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

  8. Surface protonation at the rutile (110) interface: Explicit incorporation of solvation structure within the refined MUSIC model framework

    Machesky, M. L., Předota, M., Wesolowski, D. J., Vlcek, L., Cummings, P. T., Rosenqvist, J., Ridley, M. K., Kubicki, J. D., Bandura, A. V., Kumar, N. & Sofo, J. O., 4 Nov 2008, In: Langmuir. 24, 21, p. 12331-12339 9 p.

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

  9. A first-principles DFT study of un bulk and (001) surface: Comparative LCAO and PW calculations

    Evarestov, R. A., Bandura, A. V., Losev, M. V., Kotomin, E. A., Zhukovskii, Y. F. & Bocharov, D., 1 Oct 2008, In: Journal of Computational Chemistry. 29, 13, p. 2079-2087 9 p.

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

  10. Calculations of electronic structure of the UF6 molecule and the UO2 crystal with a relativistic pseudopotential

    Evarestov, R. A., Panin, A. I. & Bandura, A. V., 1 Oct 2008, In: Russian Journal of General Chemistry. 78, 10, p. 1823-1835 13 p.

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

  11. Comparisons of multilayer H2O adsorption onto the (110) surfaces of α-TiO2 and SnO2 as calculated with density functional theory

    Bandura, A. V., Kubicki, J. D. & Sofo, J. O., 18 Sep 2008, In: Journal of Physical Chemistry B. 112, 37, p. 11616-11624 9 p.

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

  12. Electronic Structure of crystalline uranium nitrides UN,U2N3 and UN2: LCAO calculations with the basis set optimization

    Evarestov, R. A., Panin, A. I., Bandura, A. V. & Losev, M. V., 2008, In: Journal of Physics: Conference Series. 117, 1, p. 012015

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

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