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  1. 2005

  2. Calculations of the electronic structure of crystalline SrZrO3 in the framework of the density-functional theory in the LCAO approximation

    Évarestov, R. A., Bandura, A. V. & Aleksandrov, V. E., 28 Dec 2005, In: Physics of the Solid State. 47, 12, p. 2248-2256 9 p.

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

  3. DFT LCAO and plane wave calculations of SrZrO3

    Evarestov, R. A., Bandura, A. V., Alexandrov, V. E. & Kotomin, E. A., 1 Feb 2005, In: Physica Status Solidi (B) Basic Research. 242, 2

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

  4. Расчеты электронной структуры кристаллического SrZrO3 методом функционала плотности в приближении ЛКАО

    Эварестов, Р. А., Бандура, А. В. & Александров, В. Е., 2005, In: ФИЗИКА ТВЕРДОГО ТЕЛА. 47, 12, p. 2157-2165

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

  5. 2004

  6. Electric double layer at the rutile (110) surface. 1. Structure of surfaces and interfacial water from molecular dynamics by use of ab initio potentials

    Předota, M., Bandura, A. V., Cummings, P. T., Kubicki, J. D., Wesolowski, D. J., Chialvo, A. A. & Machesky, M. L., 12 Aug 2004, In: Journal of Physical Chemistry B. 108, 32, p. 12049-12060 12 p.

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

  7. Adsorption of water on the TiO 2 (rutile) (110) surface: A comparison of periodic and embedded cluster calculations

    Bandura, A. V., Sykes, D. G., Shapovalov, V., Troung, T. N., Kubicki, J. D. & Evarestov, R. A., 10 Jun 2004, In: Journal of Physical Chemistry B. 108, 23, p. 7844-7853 10 p.

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

  8. Ion adsorption at the rutile-water interface: Linking molecular and macroscopic properties

    Zhang, Z., Fenter, P., Cheng, L., Sturchio, N. C., Bedzyk, M. J., Předota, M., Bandura, A., Kubicki, J. D., Lvov, S. N., Cummings, P. T., Chialvo, A. A., Ridley, M. K., Bénézeth, P., Anovitz, L., Palmer, D. A., Machesky, M. L. & Wesolowski, D. J., 8 Jun 2004, In: Langmuir. 20, 12, p. 4954-4969 16 p.

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

  9. Quantum chemical calculation of crystalline model of biomembrane

    Evarestov, R. A., Stefanov, V. E., Karasev, V. A. & Bandura, A. V., 15 Jan 2004, In: International Journal of Quantum Chemistry. 96, 2, p. 106-115 10 p.

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

  10. Hartree–Fock calculations of electronic structure of (110)-surface of rutile TiO2: Comparison of single (2D) and periodic (3D) slab models

    Evarestov, R. A. & Bandura, A. V., 2004, In: International Journal of Quantum Chemistry. 96, 3, p. 282–291

    Research output: Contribution to journal › Article

  11. HF and DFT Calculations of MgO surface energy and elec-trostatic potential using two- and three-periodic models

    Evarestov, R. A. & Bandura, A. V., 2004, In: International Journal of Quantum Chemistry. 100, p. 452-459

    Research output: Contribution to journal › Article

  12. 2003

  13. Derivation of force field parameters for TiO2-H2O systems from ab initio calculations

    Bandura, A. V. & Kubicki, J. D., 9 Oct 2003, In: Journal of Physical Chemistry B. 107, 40, p. 11072-11081 10 p.

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

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