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  1. 2009

  2. First-principles LCAO Calculations on 5d Transition Metal oxides: Electronic and Phonon Properties

    Evarestov, R. A., Kalinko, A. & Kuzmin, A., 2009, In: Integrated Ferroelectrics. 108, p. 1-10

    Research output: Contribution to journal › Article

  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. Interpretation of EXAFS in Reo(3) using molecular dynamics simulatios

    Kalinko, A., Evarestov, R. A. & Kuzmin, A., 2009, In: Journal of Physics: Conference Series. 190, p. 012080

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

  5. 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

  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. 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

  9. 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

  10. Electronic structure of crystalline uranium nitride: LCAO DFT calculations

    Evarestov, R. A., Losev, M. V., Panin, A. I., Mosyagin, N. S. & Titov, A. V., Jan 2008, In: Physica Status Solidi (B) Basic Research. 245, 1, p. 114-122 9 p.

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

  11. Ab initio Modeling of spin and charge ordering and lattice dynamics in CaFeO(3) crystals

    Alexandrov, V., Kotomin, E. A., Maier, J. & Evarestov, R. A., 2008, In: Journal of Chemical Physics. 129, 21, p. 214704

    Research output: Contribution to journal › Article

  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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