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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
2006 - 2006

27 records


Talks and Poster Presentations (with Proceedings-Entry)


  1. M. Divis, J. Rusz, H. Michor, G. Hilscher, P. Blaha, K. Schwarz:
    "Magnetic properties of NdNi2B2C from first principles calculations";
    Poster: DFTEM 2006 - International Conference on Density Functional Theory and Transmission Electron Microscopy, Wien; 04-21-2006 - 04-23-2006; in: "Proceedings of the International Conference on DFT+TEM 2006", (2006), ISBN: 3-902548-00-2; 91 - 94.

  2. M. Body, C. Legein, J. Buzare, F. Calvayrac, G. Silly, P. Blaha:
    "Ab initio calculations of 27Al quadrupolar parameters in fluoroaluminates";
    Talk: DFTEM 2006, Wien; 04-21-2006 - 04-23-2006; in: "Proceedings of the International Conference on DFT+TEM 2006", (2006), 56 - 59.

  3. J.M. Perez-Mato, P. Blaha, M. Aroyo, A. Garcia, K. Schwarz:
    "Complex structural instabilities in ferroelectrics: soft modes and beyond";
    Keynote Lecture: DFTEM 2006, Wien (invited); 04-21-2006 - 04-23-2006; in: "Proceedings of the International Conference on DFT+TEM 2006", (2006), ISBN: 3-902548-00-2; 60 - 63.

  4. C. Först, A. Huamantinco, C. Ashman, P. Blöchl, K. Schwarz:
    "Analysis and design of materials-processes for future transistors";
    Keynote Lecture: DFTEM 2006, Wien (invited); 04-21-2006 - 04-23-2006; in: "Proceedings of the International Conference on DFT+TEM 2006", (2006), ISBN: 3-902548-00-2; 35.


Talks and Poster Presentations (without Proceedings-Entry)


  1. K. Schwarz:
    "Simulation moderner Festkörpermaterialien mit WIEN2k";
    Talk: Physikalisches Kolloquium, Universität Würzburg, Würzburg; 11-20-2006.

  2. P. Blaha:
    "WIEN2k: an augmented-plane-wave + local-orbitals method";
    Talk: Forward Look on European Computational Science: Atomistic Simulations, Jülich, Germany (invited); 11-13-2006 - 11-14-2006.

  3. K. Schwarz:
    "DFT atomic scale simulations of modern materials with WIEN2k";
    Talk: IFW-Kolloquium, Dresden (invited); 11-09-2006.

  4. P. Blaha, C. Hebert:
    "EELS simulations with WIEN2k";
    Talk: 5. Workshop on EELS/EFTEM, Wien; 09-27-2006 - 09-30-2006.

  5. M. Musso, H. Dittrich, G. Schmidt, P. Blaha, K. Schwarz, P. Knoll:
    "A raman spectroscopic study of stibnite Sb2S3";
    Poster: 56. Jahrestagung der Österreichischen Physikalischen Gesellschaft, Graz; 09-18-2006 - 09-21-2006.

  6. J. Schweifer:
    "The W2GRID middleware plugin for WIEN2k";
    Talk: 2nd Austrian Grid Symposium, Innsbruck; 09-22-2006.

  7. J. Schweifer:
    "W2GRID - a perl based middleware";
    Talk: Dept. Earth Sciences, University Cambridge, Cambridge, UK; 09-13-2006.

  8. R. Laskowski, P. Blaha, T. Gallauner, K. Schwarz:
    "Interaction of h-BN with metal surfaces";
    Talk: Nanomesh Workshop 2006, Braunwald, CH; 09-17-2006 - 09-20-2006.

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  9. M. Corso, A. Goriachko, R. Laskowski, S. Berner, M. Morscher, H. Over, P. Blaha, T. Greber, J. Osterwalder:
    "Is short-rang order detrimental to long-range order in large-scale self-assembly";
    Talk: Nanomesh Workshop 2006, Braunwald, CH; 09-17-2006 - 09-20-2006.

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  10. T. Gallauner, P. Blaha, K. Schwarz:
    "Density functional theory simulations of B-K and N-K NEXAFS spectra of h-BN/Ni(111)";
    Poster: Nanomesh Workshop 2006, Braunwald, CH; 09-17-2006 - 09-20-2006.

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  11. P. Blaha, R. Laskowski, T. Gallauner, K. Schwarz:
    "h-BN on transition metal surfaces";
    Keynote Lecture: Nanomesh Workshop 2006, Braunwald,CH (invited); 09-17-2006 - 09-20-2006.

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  12. G. Schmidt, P. Blaha, K. Schwarz:
    "DFT-Berechnungen von Sulfosalzen mit WIEN2k";
    Talk: Universität Salzburg, Salzburg; 06-14-2006.

  13. P. Blaha:
    "Theoretical description of transition metal compounds using WIEN2k";
    Talk: Swiss Light Source, PSI, Villingen (invited); 06-30-2006 - 06-30-2006.

  14. K. Schwarz:
    "DFT calculations with WIEN2k";
    Keynote Lecture: Mineral Physics with Computation and Experiment (CECAM/Psi-k workshop), Lyon, Fr (invited); 06-19-2006 - 06-23-2006.

  15. J. Schweifer:
    "W2Grid in two applications";
    Talk: 13th Aurora Plenary Meeting, Strobl/Wolfgangsee; 06-09-2006 - 06-11-2006.

  16. R. Laskowski:
    "Relativistic effects (spin-orbit) and (non-collinear) magnetism";
    Talk: 12th WIEN2k workshop, Wien (invited); 04-19-2006 - 04-20-2006.

  17. P. Blaha:
    "An overview of the WIEN2k package";
    Talk: 12th WIEN2k workshop, Wien (invited); 04-19-2006 - 04-20-2006.

  18. K. Schwarz:
    "Density functional theory and the concepts of the augmented-plane-wave plus local orbitals";
    Talk: 12th WIEN2k workshop, WIEN (invited); 04-19-2006 - 04-20-2006.

  19. K. Schwarz:
    "Atomic scale simulations of modern materials with WIEN2k";
    Talk: Jozef Stefan Institut, Ljubljana (invited); 04-05-2006.

  20. P. Blaha:
    "Large scale computations with WIEN2k";
    Talk: Universität Santiago de Compostela, Spanien (invited); 03-22-2006 - 03-28-2006.

  21. P. Blaha:
    "The ferroelectric phase transition in Aurivillius compounds";
    Talk: Institut for High Performance Computing, Singapore, Singapore (invited); 03-13-2006 - 03-17-2006.

  22. P. Blaha:
    "Charge and orbital ordering in solids";
    Talk: Institut for High Performance Computing, Singapore, Singapore (invited); 03-13-2006 - 03-17-2006.

  23. R. Laskowski, P. Blaha, T. Gallauner, K. Schwarz:
    "Boron nitride nanomesh on metal surfaces";
    Talk: 21. Workshop on Novel Materials and Superconductivity, Planneralm/Stmk.; 02-11-2006 - 02-18-2006.

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