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Publication list for members of
E165 - Institute of Materials Chemistry
E165-TC (Theoretical chemistry)
as authors or essentially involved persons
Printed Original Contributions
2009 - 2009

15 records


Publications in Scientific Journals


  1. N. Christensen, I. Gorczyca, R. Laskowski, A. Svane, R. Albers, A. Chantis, T. Kotani, M. van Schilfgaarde:
    "Electronic and optical properties of III-nitrides under pressure";
    Physica Status Solidi B - Basic Solid State Physics, 246 (2009), 570 - 575.

  2. P. Haas, F. Tran, P. Blaha, K. Schwarz, R. Laskowski:
    "Insight into the performance of GGA functionals for solid-state calculations";
    Physical Review B, 80 (2009), 195109.

  3. E. Kabliman, A. Mirzoev, A. Udovskii:
    "First-Principles Simulation of an Ordered Sigma Phase of the Fe-Cr System in the Ferromagnetic State";
    Physics of Metals and Metallography, 108 (2009), 435 - 440.

  4. L. Marks, N Chiaramonti, F. Tran, P. Blaha:
    "The small unit cell reconstructions of SrTiO3(1 1 1)";
    Surface Science, 603 (2009), 2179 - 2187.

  5. F. Tran, P. Blaha:
    "Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential";
    Physical Review Letters, 102 (2009), 226401.

  6. P. Haas, F. Tran, P. Blaha:
    "Erratum: Calculation of the lattice constant of solids with semilocal functionals";
    Physical Review B, 79 (2009), 209902(E).

  7. P. Walther, M. Puchberger, R. Kogler, K. Schwarz, U. Schubert:
    "Ligand dynamics on the surface of zirconium oxo clusters";
    Physical Chemistry Chemical Physics, 11 (2009), 3640 - 3647.

  8. R. Laskowski, N. Christensen, P. Blaha, B. Palanivel:
    "Strong excitonic effects in CuAlO2 delafossite transparent conductive oxides";
    Physical Review B, 79 (2009), 165209.

  9. C. Spiel, P. Blaha, K. Schwarz:
    "Density functional calculations on the charge-ordered and valence-mixed modification of YBaFe2O5";
    Physical Review B, 79 (2009), 115123.

  10. P. Haas, F. Tran, P. Blaha:
    "Calculation of the lattice constant of solids with semilocal functionals";
    Physical Review B, 79 (2009), 085104.

  11. R. Laskowski, T. Gallauner, P. Blaha, K. Schwarz:
    "Density functional theory simulations of B-K and N-K NEXAFS spectra of h-BN/transition metal(111) interfaces";
    Journal of Physics: Condensed Matter, 21 (2009), 104210.


Talks and Poster Presentations (with Proceedings-Entry)


  1. Y. Suchorski, W. Drachsel, C. Spiel, D. Vogel, R. Schlögl, G. Rupprechter:
    "Along the complexity axis in catalytic CO oxidation on Pt: single crystal, polycrystalline foil, model of a catalytic particle";
    Poster: ÖPG, SPS, ÖGA Gemeinsame Jahrestagung in Innsbruck, Innsbruck; 09-02-2009 - 09-04-2009; in: "ÖPG, SPS, ÖGA Gemeinsame Jahrestagung in Innsbruck", 59 (2009), 224.

  2. C. Spiel, D. Vogel, Y. Suchorski, W. Drachsel, R. Schlögl, G. Rupprechter:
    "From single crystals to domain systems: catalytic CO oxidation on Pt";
    Talk: 13th Austrian Chemistry Days 2009, Joint Meeting of the Czech, Slovak & Austrian Chemical Societies, Wien; 08-24-2009 - 08-27-2009; in: "13th Austrian Chemistry Days 2009, Joint Meeting of the Czech, Slovak & Austrian Chemical Societies", (2009), 6.

  3. C Weilach, C. Spiel, G. Rupprechter:
    "The interaction of CO with a Zn/Pd(111) surface alloy";
    Poster: Bunsentagung 2009, 108. Hauptversammlung der Deutschen Bunsen-Gesellschaft für Physikalische Chemie e.V., Köln, Germany; 05-21-2009 - 05-23-2009; in: "Bunsentagung 2009, Hauptthema: Physical Chemistry of Solids: the Science behind Materials Engineering", (2009), 373.

  4. K. Schwarz:
    "How mathematics can speed up quantum mechanical calculations of solids";
    Talk: 6th Vienna Conference on Mathematical Modelling MATHMOD 2009, Vienna (invited); 02-11-2009 - 02-13-2009; in: "Mathmod Vienna09", ARGESIM Reports, 34 (2009), ISBN: 978-3-901608-34-6; 386.