TU Home
This publication list has been generated automatically from the publication data of the Faculty of Chemistry. Please invoke the page "Publications of the Faculty" directly for more complex searches and queries, or use the global search function of the Publication Database of the Vienna University of Technology!

Publication Database Home  

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.