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Publication list for members of
E165 - Institute of Materials Chemistry
E165-TC (Theoretical chemistry)
as authors or essentially involved persons
Talks and Poster Presentations
2011 - 2011

36 records


Talks and Poster Presentations (with Proceedings-Entry)


  1. C. Spiel, D. Vogel, Y. Suchorski, A. Ulrich, R. Schlögl, G. Rupprechter:
    "REACTION/DIFFUSION FRONTS IN catalytic CO oxidation on mm-SIZED Pt(110) and Pt(100) DOMAINS : a comparative PEEM study";
    Poster: 5th International Workshop on Surface Physics, Ladek Zdroj, Poland; 09-02-2011 - 09-05-2011; in: "5th International Workshop on Surface Physics", (2011), 57.

  2. Y. Suchorski, C. Spiel, D. Vogel, R. Schlögl, G. Rupprechter:
    "Laterally-resolved reaction kinetics by PEEM";
    Talk: European Conference on Surface Science 28, Wroclaw, Poland; 08-28-2011 - 09-02-2011; in: "European Conference on Surface Science - ECOSS 28", (2011), 59.

  3. C. Spiel, P. Blaha, Y. Suchorski, K. Schwarz, G. Rupprechter:
    "An insight into the CeO2/Pt(111) interface via first-principles DFT calculations";
    Poster: European Conference on Surface Science 28, Wroclaw, Poland; 08-28-2011 - 09-02-2011; in: "European Conference on Surface Science - ECOSS 28", (2011), 177.

  4. D. Vogel, C. Spiel, Y. Suchorski, R. Schlögl, G. Rupprechter:
    "Locally resolved reaction kinetics: CO oxidation on individual grains of a polycrystalline platinum foil";
    Poster: 7th Brazilian/German Workshop on Applied Surface Science, Buzios, Brazil; 04-03-2011 - 04-08-2011; in: "7th Brazilian/German Workshop on Applied Surface Science", (2011), 1.

  5. D. Vogel, C. Spiel, Y. Suchorski, R. Schlögl, G. Rupprechter:
    "From single crystal surfaces via defects to surface oxides: Catalytic CO oxidation on an individual Ám-sized Pd(110) domain";
    Poster: European Conference on Surface Science 28, Wroclaw, Poland; 08-28-2011 - 09-02-2011; in: "European Conference on Surface Science - ECOSS 28", (2011), 68.

  6. P. Moll, F. Balakirev, R. McDonald, J. Karpinski, Z. Bukowski, P. Blaha, K. Schwarz, B. Batlogg:
    "Fermi Surface of the Pnictide Superconductor LaRu2P2 studied by quantum oscillations";
    Talk: APS March Meeting 2011, Dallas, Texas; 03-21-2011 - 03-25-2011; in: "Bulletin of the American Physical Society", Bulletin of the American Physical Society, Volume 56, Number 1 (2011), Q23.00004.

  7. R. Wentzcovitch, H. Hsu, P. Blaha, C. Leighton:
    "Cobalt spin state and hyperfine interaction in ferromagnetic insulating LaCoO3 thin films";
    Talk: APS March Meeting 2011, Dallas, Texas; 03-21-2011 - 03-25-2011; in: "Bulletin of the American Physical Society", Bulletin of the American Physical Society, Volume 56, Number 1 (2011), W17.00002.

  8. H. Hsu, P. Blaha, M. Cococcioni, R. Wentzcovitch:
    "First-principles study of spin-state crossovers and hyperfine interactions of ferric iron in magnesium silicate perovskite";
    Talk: APS March Meeting 2011, Dallas, Texas; 03-21-2011 - 03-25-2011; in: "Bulletin of the American Physical Society", Bulletin of the American Physical Society, Volume 56, Number 1 (2011), P31.00006.

  9. P. Blaha, I. Mazin, M. Johannes:
    "An empirical method to account for spin-fluctuation suppression of magnetism in Fe pnictides";
    Talk: APS March Meeting 2011, Dallas, Texas; 03-21-2011 - 03-25-2011; in: "Bulletin of the American Physical Society", Bulletin of the American Physical Society, Volume 56, Number 1 (2011), Y26.00010.


Talks and Poster Presentations (without Proceedings-Entry)


  1. E. Assmann, G. Sangiovanni, S. Okamoto, P. Blaha, K. Held:
    "Bulk and Interface Properties of Lanthanum Vanadate";
    Talk: International Conference on Advanced Materials 2011 (ICAM 2011), Coimbatore, Coimbatore, Indien; 12-12-2011 - 12-16-2011.

  2. C. Spiel, P. Blaha, Y. Suchorski, K. Schwarz, G. Rupprechter:
    "An insight into the CeO2/Pt(111) interface via first-principles DFT calculations";
    Poster: 14. Österreichische Chemietage 2011, Johannes Kepler-Universität, Linz; 09-26-2011 - 09-29-2011.

  3. D. Vogel, C. Spiel, R. Schlögl, G. Rupprechter:
    "Catalytic CO oxidation on individual Ám-sized grains of a polycrystalline palladium foil";
    Poster: SFB "Functional Oxide Surfaces and Interfaces" (FOXSI) 1st Kick-off Meeting, Wien, Austria; 09-22-2011 - 09-23-2011.

  4. D. Vogel, C. Spiel, Y. Suchorski, R. Schlögl, G. Rupprechter:
    "Locally Resolved Study of CO Oxidation on Polycrystalline Pd: Reaction Kinetics and Surface Morphology";
    Talk: 12th Palladium Day, Fritz Haber-Institut, Berlin/ TU Wien, Institut für Materialchemie/ Uni Innsbruck, Physikalische Chemie, Berlin, Germany; 03-21-2011 - 03-22-2011.

  5. D. Vogel, C. Spiel, Y. Suchorski, G. Rupprechter:
    "CO oxidation on a mesoscopic scale: from individual Ám-sized Pd grains to oxides";
    Talk: 13th Palladium Day, Fritz Haber-Institut, Berlin/ TU Wien, Institut für Materialchemie/ Uni Innsbruck, Physikalische Chemie, Obergurgl, Austria; 10-04-2011 - 10-05-2011.

  6. E. Kabliman:
    "Ab initio based mean-field theory for the site occupancy in binary sigma phases";
    Talk: ICAMS Inst.Seminar , Univ Bochum, Bochum, Germany (invited); 11-16-2011.

  7. K. Schwarz:
    "Electronic structure of Solids and Surfaces studied with WIEN2k";
    Talk: Functionality from Heterostructures, Obergurgl (invited); 10-10-2011 - 10-12-2011.

  8. R. Laskowski:
    "Calculation of NMR Chemical Shifts in APW based methods";
    Talk: SFB Vicom Workshop 2011-2, Stadtschlaining; 10-03-2011 - 10-04-2011.

  9. K. Schwarz:
    "DFT electronic structure calculations of solids with WIEN2k";
    Talk: Concluding Conference of SFB 491: Magnetic heterostructures, Bochum (invited); 09-27-2011 - 09-29-2011.

  10. F. Tran, P. Blaha:
    "Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set";
    Poster: 14th International Density Functional Theory Conference, Athens, Greece; 08-29-2011 - 09-02-2011.

  11. D. Koller, F. Tran, P. Blaha:
    "On the merits and limits of the modified Becke-Johnson exchange potential";
    Poster: 14th International Density Functional Theory Conference, Athens, Greece; 08-29-2011 - 09-02-2011.

  12. P. Blaha, F. Tran, P. Haas:
    "An optimal GGA functional for molecules and solids";
    Talk: 14th International Density Functional Theory Conference, Athens, Greece; 08-29-2011 - 09-02-2011.

  13. E. Kabliman:
    "Ab initio-based mean-field theory of the site occupation in the Fe-Cr σ-phase";
    Talk: MPI für Eisenforschung, Düsseldorf, Germany (invited); 07-18-2011.

  14. P. Blaha:
    "Simulations of XANES/ELNES spectra using the WIEN2k code based on DFT and beyond";
    Keynote Lecture: Cecam workshop: Density functional theory and transition electron microscopy, Lausanne, CH (invited); 07-25-2011 - 07-27-2011.

  15. P. Blaha, R. Laskowski:
    "BSE calculations of L2,3 edges of transition metal compounds";
    Keynote Lecture: Cecam workshop: X-ray spectroscopy: recent advances in modelling and new challenges, Zürich, CH (invited); 07-13-2011 - 07-15-2011.

  16. P. Blaha:
    "Theoretical simulations of solids using density functional theory and the WIEN2k code";
    Talk: 16. Tagung Festkörperanalytik, Wien; 07-04-2011 - 07-06-2011.

  17. P. Blaha:
    "Core level spectroscopy";
    Talk: WIEN2k-2011, State College, PA, USA; 06-28-2011 - 07-01-2011.

  18. K. Schwarz:
    "Large scale applications with WIEN2k";
    Talk: WIEN2k-2011, State College, PA, USA; 06-28-2011 - 07-01-2011.

  19. P. Blaha:
    "An overview of the WIEN2k package";
    Keynote Lecture: WIEN2k-2011, State College, PA, USA; 06-28-2011 - 07-01-2011.

  20. K. Schwarz:
    "Density functional theory and the concepts of the APW+lo methed";
    Keynote Lecture: WIEN2k-2011, State College, PA, USA (invited); 06-28-2011 - 07-01-2011.

  21. P. Blaha:
    "Simulation of XANES/ELNES spectra using the WIEN2k code based on DFT and beyond";
    Talk: Kolloquium Physikalische Chemie, Universität München, München, Deuschland (invited); 06-22-2011.

  22. P. Blaha, D. Koller:
    "Results of advanced DFT functionals with WIEN2k";
    Talk: 2nd SFB-ViCoM Workshop, Wien (invited); 04-28-2011 - 04-29-2011.

  23. K. Schwarz:
    "The all-electron approach for solids and surfaces with Wien2k";
    Talk: Workshop: "Progress and Future Challenges in Computational Materials Science", Bremen, Germany (invited); 03-28-2011 - 03-30-2011.

  24. K. Schwarz:
    "Ab-initio calculations of solids and surfaces";
    Talk: DFG-SPP1415: Winterschool "Theorie und Simulation von Ferkörpern und ihren Eigenschaften", Eisenach, Germany (invited); 03-30-2011 - 04-01-2011.

  25. F. Müller, S. Hüfner, H. Sachdev, R. Laskowski, P. Blaha, K. Schwarz:
    "Epitaxial Growth of hexagonal Boron Nitride Monolayers by a three-step boration-oxydation-nitration process";
    Talk: Frühjahrstagung des Arbeitskreises Festkörperphysik der DPG, Dresden, Germany; 03-13-2011 - 03-18-2011.

  26. E. Kabliman:
    "Mechanism of stabilization of the misfit layer compound (PbS)1.14TaS2";
    Talk: 26. Workshop "novel materials and superconductivity", Planneralm, Stmk.; 02-12-2011 - 02-19-2011.

  27. E. Kabliman:
    "Ab initio study of stabilization of the misfit layer compound (PbS)1.14TaS2";
    Talk: Science College CMS + Vienna Computational Materials Laboratory, TU Wien; 10-10-2011.