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
E165-03 Theoretical Chemistry
as authors or essentially involved persons
Talks and Poster Presentations
2011 - 2011

29 records


Talks and Poster Presentations (with Proceedings-Entry)

  1. 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.
  2. 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.
  3. 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.
  4. 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.
  5. 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. 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.
  4. K. Schwarz:
    "Electronic structure of Solids and Surfaces studied with WIEN2k";
    Talk: Functionality from Heterostructures, Obergurgl (invited); 10-10-2011 - 10-12-2011.
  5. R. Laskowski:
    "Calculation of NMR Chemical Shifts in APW based methods";
    Talk: SFB Vicom Workshop 2011-2, Stadtschlaining; 10-03-2011 - 10-04-2011.
  6. 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.
  7. 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.
  8. 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.
  9. 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.
  10. 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.
  11. 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.
  12. 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.
  13. 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.
  14. P. Blaha:
    "Core level spectroscopy";
    Talk: WIEN2k-2011, State College, PA, USA; 06-28-2011 - 07-01-2011.
  15. K. Schwarz:
    "Large scale applications with WIEN2k";
    Talk: WIEN2k-2011, State College, PA, USA; 06-28-2011 - 07-01-2011.
  16. P. Blaha:
    "An overview of the WIEN2k package";
    Keynote Lecture: WIEN2k-2011, State College, PA, USA; 06-28-2011 - 07-01-2011.
  17. 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.
  18. 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.
  19. P. Blaha, D. Koller:
    "Results of advanced DFT functionals with WIEN2k";
    Talk: 2nd SFB-ViCoM Workshop, Wien (invited); 04-28-2011 - 04-29-2011.
  20. 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.
  21. 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.
  22. 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.
  23. 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.
  24. 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.