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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
2010 - 2010

26 records


Publications in Scientific Journals


  1. N. Christensen, A. Svane, R. Laskowski, B. Palanivel, P. Modak, A. Chantis, M. Schilfgaarde van, T. Kotani:
    "Electronic properties of 3R-CuAlO2 under pressure: Three theoretical approaches";
    Physical Review B, 81 (2010), 045203.

  2. C. Spiel, D. Vogel, Y. Suchorski, W. Drachsel, R. Schlögl, G. Rupprechter:
    "Catalytic CO oxidation on individual (110) domains of a polycrystalline Pt foil: bistability and reaction front propagation";
    Proceedings of the 10th International Symposium on Catalysis, 1 (2010), ISBN: 978-83-929430-4-4; 13 - 20.

  3. Y. Kim, M. Marsman, G. Kresse, F. Tran, P. Blaha:
    "Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors";
    Physical Review B, 82 (2010), 205212.

  4. K. Schwarz, P. Blaha, S. Trickey:
    "Electronic structure of solids with WIEN2k";
    Molecular Physics (invited), 108 (2010), 3147 - 3166.

  5. R. Laskowski, P. Blaha:
    "Understanding the L2,3 x-ray absorption spectra of early 3d transition elements";
    Physical Review B, 82 (2010), 205105.

  6. F. Müller, S. Hüfner, H. Sachdev, R. Laskowski, P. Blaha, K. Schwarz:
    "Epitaxial growth of hexagonal boron nitride on Ag(111)";
    Physical Review B, 82 (2010), 113406.

  7. H. Hsu, P. Blaha, R. Wentzcovitch, C. Leighton:
    "Cobalt spin states and hyperfine interactions in LaCoO3 investigated by LDA+U calculations";
    Physical Review B, 82 (2010), 100406 (R).

  8. E. Kabliman, P. Blaha, K. Schwarz:
    "Ab initio study of stabilization of the misfit layer compound (PbS)1.14TaS2";
    Physical Review B, 82 (2010), 125308.

  9. Y. Suchorski, C. Spiel, D. Vogel, W. Drachsel, R. Schlögl, G. Rupprechter:
    "Local Reaction Kinetics by Imaging: CO Oxidation on Polycrystalline Platinum";
    ChemPhysChem, 11 (2010), 15; 3231 - 3235.

  10. N. Narayanan, D. Mikhailova, A. Senyshyn, D. Trots, R. Laskowski, P. Blaha, K. Schwarz, H. Fuess, H. Ehrenberg:
    "Temperature and composition dependence of crystal structures and magnetic and electronic properties of the double perovskites La2-xSrxCoIrO6 (x=0-2)";
    Physical Review B, 82 (2010), 024403.

  11. P. Blaha:
    "Calculations of Mössbauer parameters in solids by DFT bandstructure calculations";
    Journal of Physics: Conference Series (invited), 217 (2010), 012009.

  12. H. Hsu, K. Umemoto, P. Blaha, R. Wentzcovitch:
    "Spin states and hyperfine interactions of iron in (Mg,Fe)SiO3 perovskite under pressure";
    Earth and Planetary Science Letters, 294 (2010), 19 - 26.

  13. P. Haas, F. Tran, P. Blaha, S Pedroza, J.R. da Silva, M. Odashima, K. Capelle:
    "Systematic investigation of a family of gradient-dependent functionals for solids";
    Physical Review B, 81 (2010), 125136.

  14. R. Laskowski, P. Blaha:
    "Ab initio study of h-BN nanomeshes on Ru(001), Rh(111), and Pt(111)";
    Physical Review B, 81 (2010), 075418.

  15. X. Rocquefelte, M. Whangbo, A. Villesuzanne, S. Jobic, F. Tran, K. Schwarz, P. Blaha:
    "Short-range magnetic order and temperature-dependent properties of cupric oxide";
    Journal of Physics: Condensed Matter, 22 (2010), 045502.

  16. P. Blaha, H. Hofstätter, O. Koch, R. Laskowski, K. Schwarz:
    "Iterative diagonalization in augmented plane wave based methods in electronic structure calculations";
    Journal of Computational Physics, 229 (2010), 453 - 460.


Contributions to Proceedings


  1. Y. Suchorski, C. Spiel, D. Vogel, W. Drachsel, R. Schlögl, G. Rupprechter:
    "Visualizing local reaction kinetics: PEEM microscopy of catalytic CO oxidation on polycrystalline Pt";
    in: "In situ characterization of near-surface processes", Montanuniversität Leoben, 2010, 43.


Talks and Poster Presentations (with Proceedings-Entry)


  1. Y. Suchorski, C. Spiel, D. Vogel, W. Drachsel, R. Schlögl, G. Rupprechter:
    "Laterally-resolved reaction kinetics: PEEM microscopy of catalytic CO oxidation on polycrystalline Pt";
    Talk: International Workshop - In situ characterization of near-surface processes, Montanuniversität Leoben, Eisenerz; 05-30-2010 - 06-03-2010; in: "In situ characterization of near-surface processes", (2010), 1.

  2. Y. Suchorski, C. Spiel, D. Vogel, W. Drachsel, R. Schlögl, G. Rupprechter:
    "Reaction Kinetics via PEEM Imaging: Laterally-Resolved Studies of Catalytic CO Oxidation on Single Grains of Polycrystalline Pd";
    Talk: 60 th Annual Meeting of Austrian Physical Society, Salzburg, Austria; 09-06-2010 - 09-10-2010; in: "60th Annual Meeting of Austrian Physical Society", (2010), 1.

  3. C. Spiel, D. Vogel, Y. Suchorski, W. Drachsel, R. Schlögl, G. Rupprechter:
    "Catalytic CO oxidation on individual grains of a polycrystalline platinum foil: bistability and reaction front propagation";
    Talk: 10th Pannonian International Symposium on Catalysis, Krakau, Polen; 08-29-2010 - 09-02-2010; in: "Proceedings of the 10th International Symposium on Catalysis", (2010), ISBN: 978-83-929430-4-4; 28 - 29.

  4. C. Spiel, D. Vogel, Y. Suchorski, W. Drachsel, R. Schlögl, G. Rupprechter:
    "Catalytic CO oxidation on individual (110) domains of a polycrystalline Pt foil: bistability and reaction front propagation";
    Talk: 10th Pannonian International Symposium on Catalysis, Krakau, Polen; 08-29-2010 - 09-02-2010; in: "Proceedings of the 10th International Symposium on Catalysis", (2010), ISBN: 978-83-929430-4-4; 13 - 20.

  5. W. Hetaba, M. Stöger-Pollach, P. Schattschneider, F. Tran, P. Blaha:
    "EELS of NiO: an ELNES study using the modified Becke-Johnson potential";
    Poster: 7. Workshop on EELS & EFTEM, Zürich, Schweiz; 10-27-2010 - 10-29-2010; in: "Electron Microscopy ETH Zürich (EMEZ)", (2010), 40.

  6. D. Vogel, C. Spiel, Y. Suchorski, W. Drachsel, R. Schlögl, G. Rupprechter:
    "Locally resolved kinetics of catalytic CO oxidation on polycrystalline platinum";
    Poster: Junior Scientist Conference 2010, Vienna; 04-07-2010 - 04-09-2010; in: "Proceedings", (2010), ISBN: 978-3-200-01797-9; 199 - 200.

  7. D. Vogel, C. Spiel, Y. Suchorski, W. Drachsel, R. Schlögl, G. Rupprechter:
    "Locally resolved kinetics of catalytic CO oxidation on polycrystalline platinum";
    Poster: DPG-Frühjahrstagung der Sektion Kondensierte Materie, Regensburg, Germany; 03-22-2010 - 03-26-2010; in: "DPG-Frühjahrstagung der Sektion Kondensierte Materie", (2010), 582.

  8. C. Spiel, D. Vogel, Y. Suchorski, W. Drachsel, R. Schlögl, G. Rupprechter:
    "Catalytic CO Oxidation on Polycrystalline Palladium: Local Reaction Kinetics by PEEM";
    Poster: International Symposia on Advancing the Chemical Sciences (ISACS), Budapest, Ungarn; 07-13-2010 - 07-16-2010; in: "Challenges in Physical Chemistry and Nanoscience (ISACS2)", (2010), 95.

  9. Y. Suchorski, C. Spiel, D. Vogel, W. Drachsel, R. Schlögl, G. Rupprechter:
    "Laterally-resolved reaction kinetics: PEEM microscopy of catalytic CO oxidation on polycrystalline Pt";
    Talk: 3S'10, 23. Symposium on Surface Science 2010, St. Christoph/Arlberg; 03-07-2010 - 03-13-2010; in: "3S'10, 23. Symposium on Surface Science 2010", (2010), 77 - 78.