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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
2012 - 2012

31 records


Talks and Poster Presentations (with Proceedings-Entry)


  1. W. Hetaba, S. Löffler, P. Blaha, F. Tran, M. Stöger-Pollach:
    "EELS of NiO: Advantages of core-hole calculations using the modified Becke-Johnson potential";
    Poster: 15th European Microscopy Congress, Manchester, UK; 09-16-2012 - 09-21-2012; in: "Proceedings of the 15th European Microscopy Congress", D.J. Stokes, W.M. Rainforth (ed.); The Royal Microscopical Society, Vol. 2: Physical Sciences: Tools and Techniques (2012), ISBN: 978-0-9502463-6-9; 707 - 708.

  2. Y. Suchorski, C. Spiel, D. Vogel, R. Schlögl, G. Rupprechter:
    "Kinetic transitions and light-off in catalytic CO oxidation on Pt: from mesoscopic to nanoscale";
    Talk: 3S'12 Symposium on Surface Science 2012, St. Christoph am Arlberg; 03-11-2012 - 03-17-2012; in: "3S'12 Symposium on Surface Science 2012 CONTRIBUTIONS", (2012), 203 - 204.

  3. D. Vogel, C. Spiel, Y. Suchorski, R. Schlögl, G. Rupprechter:
    "CO oxidation on individual grains of polycrystalline Pd: Laterally-resolved reaction kinetics by PEEM";
    Poster: 3S'12 Symposium on Surface Science 2012, St. Christoph am Arlberg; 03-11-2012 - 03-17-2012; in: "3S'12 Symposium on Surface Science 2012 CONTRIBUTIONS", (2012), 147 - 148.


Talks and Poster Presentations (without Proceedings-Entry)


  1. E. Assmann, P. Blaha, K. Held, S. Okamoto, G. Sangiovanni:
    "Oxide Heterostructures for Efficient Solar Cells";
    Poster: ViCom Workshop 2012, Schlaining; 12-11-2012.

  2. G. Sangiovanni, E. Assmann, P. Blaha, K. Held, S. Okamoto:
    "Theoretical Study of Orbital-, Spin- and Charge-Reconstruction in LVO/STO Heterostructures";
    Talk: Nature Conference: Frontiers in Electronic Materials, Aachen/Germany; 06-18-2012.

  3. E. Assmann, G. Sangiovanni, R. Laskowski, P. Blaha, K. Held, S. Okamoto:
    "Bulk and interface properties of Lantanum vanadate: Correlated Heterostructures for Fun and Profit";
    Talk: 27. Workshop on Novel Materials and Superconductors 2012, Planneralm; 02-12-2012 - 02-18-2012.

  4. P. Blaha:
    "DFT based simulations of solids using WIEN2k";
    Talk: Colloquium at Université Pierre et Marie Curie, Paris, Fr (invited); 12-04-2012.

  5. R. Laskowski, P. Blaha:
    "Origin of NMR chemical shifts";
    Talk: SFB Vicom 2012-2, Stadtschlaining; 12-11-2012 - 12-12-2012.

  6. D. Vogel, C. Spiel, Y. Suchorski, R. Schlögl, G. Rupprechter:
    "Local reaction kinetics of CO oxidation on heterogeneous Platinum, Palladium and Palladium oxide surfaces";
    Poster: 11th Pannonian International Symposium on Catalysis, Obergurgl; 09-03-2012 - 09-07-2012.

  7. R. Laskowski:
    "X-ray spectroscopy from first principles: single electron approach and beyond";
    Keynote Lecture: Workshop: "Some aspects of Nanotechnologies", TU Ostrava, Czech Republic (invited); 10-23-2012.

  8. P. Blaha:
    "Calculations of NMR chemical shifts and quadrupole splittings in inorganic solids";
    Talk: Seminar Chemie, RWTH Aachen, Aachen, Germany (invited); 10-11-2012 - 10-12-2012.

  9. R. Laskowski:
    "Interpretation of NMR chemical shifts";
    Talk: 19th WIEN2k workshop, Tokyo, Japan; 09-03-2012 - 09-07-2012.

  10. K. Schwarz:
    "Large scale applications with WIEN2k";
    Talk: 19th WIEN2k workshop, Tokyo, Japan; 09-03-2012 - 09-07-2012.

  11. R. Laskowski:
    "Optical properties, core level spectroscopy with WIEN2k";
    Talk: 19th WIEN2k workshop, Tokyo, Japan; 09-03-2012 - 09-07-2012.

  12. K. Schwarz:
    "Magnetism";
    Talk: 19th WIEN2k workshop, Tokyo, Japan; 09-03-2012 - 09-07-2012.

  13. P. Blaha:
    "An overview of the WIEN2k package for beginners";
    Talk: 19th WIEN2k workshop, Tokyo, Japan; 09-03-2012 - 09-07-2012.

  14. K. Schwarz:
    "Density functional theory and the concepts of the augmented plane wave plus local orbitals method";
    Talk: 19th WIEN2k workshop, Tokyo, Japan; 09-03-2012 - 09-07-2012.

  15. P. Blaha:
    "DFT Tutorium (Wien2k)";
    Talk: Bandstructure meets Many Body Theory, Vienna (invited); 09-18-2012 - 09-22-2012.

  16. P. Blaha:
    "DFT calculations for surfaces and interfaces";
    Keynote Lecture: SFB FOXSI: Annual Symposium, Stadtschlaining (invited); 09-26-2012 - 09-28-2012.

  17. P. Blaha:
    "Interpretation of NMR and XAS spectroscopies by ab initio calculations";
    Keynote Lecture: SPSSM-4 (4th International Symposium on Strucutre-Property Relationships in Solid State Materials), Bordeaux, France (invited); 06-24-2012 - 06-29-2012.

  18. R. Laskowski, P. Blaha:
    "Interpretation of the NMR chemical shifts in alkali fluorides by ab-initio calculations";
    Keynote Lecture: ICAMM 2012 (International Conference on Advanced Modelling), Nantes, France (invited); 06-11-2012 - 06-16-2012.

  19. K. Schwarz:
    "From formalism via computer simulations towards novel materials";
    Talk: Electronic structure theory for materials modelling: from early days to current success, Stockholm; 06-11-2012.

  20. F. Tran:
    "Hybrid functionals in WIEN2k: implementation and applications";
    Talk: SFB Vicom 2012-1, Wien; 04-12-2012 - 04-13-2012.

  21. H. Koch:
    "Adsorption of Au atoms on the h-BN/Rh(111) nanomesh";
    Talk: SFB Vicom 2012-1, Wien; 04-12-2012 - 04-13-2012.

  22. R. Laskowski, P. Blaha:
    "Implementation of NMR into the LAPW method";
    Talk: 76. Jahrestagung der DPG und DPG Frühjahrstagung, Berlin; 03-25-2012 - 03-30-2012.

  23. H. Koch, R. Laskowski, P. Blaha:
    "Adsorption of Au atoms on the h-BN/Rh(111) nanomesh";
    Talk: 76. Jahrestagung der DPG und DPG Frühjahrstagung, Berlin; 03-25-2012 - 03-30-2012.

  24. E. Kabliman, A. Ruban, O. Peil, P. Blaha, K. Schwarz, B. Johansson:
    "Ab initio-based mean field theory of site occupation in binary sigma phases";
    Talk: 76. Jahrestagung der DPG und DPG Frühjahrstagung, Berlin; 03-25-2012 - 03-30-2012.

  25. D. Koller, F. Tran, P. Blaha:
    "Analysis and Improvement of the modified Becke-Johnson exchange potential";
    Poster: 76. Jahrestagung der DPG und DPG Frühjahrstagung, Berlin; 03-25-2012 - 03-30-2012.

  26. F. Tran, D. Koller, F. Karsai, P. Blaha, A. Botana:
    "Hybrid functionals in WIEN2k: implementation and applications";
    Talk: 76. Jahrestagung der DPG und DPG Frühjahrstagung, Berlin; 03-25-2012 - 03-30-2012.

  27. F. Karsai:
    "F-centers in LiF";
    Talk: Seminar Theoretische Physik, TU Wien, Wien; 02-24-2012.

  28. P. Blaha:
    "Materials Science with WIEN2k on VSC-1 and VSC-2";
    Talk: VSC workshop, Neusiedl/See (invited); 02-27-2012 - 02-28-2012.