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Publication list for members of
E165 - Institute of Materials Chemistry
E165-03 Theoretical Chemistry
as authors or essentially involved persons
Talks and Poster Presentations
2014 - 2014

31 records


Talks and Poster Presentations (without Proceedings-Entry)

  1. M. Arrigoni:
    "First-principles calculations of harmonic force constants in random semiconductor alloys: effects on the prediction of the miscibility gap and thermal conductivity";
    Talk: From Electrons to Phase Transitions 2018, Vienna; 02-26-2014 - 02-28-2014.
  2. A. Asali, P. Toson, P. Blaha, J. Fidler:
    "Dependence of Magnetic Anisotropy Energy on c/a Ratio of X2Fe14B (X = Y, Pr, Dy)";
    Poster: IEEE Int. Magnetics Conference (Intermag 2014), Dresden, Deutschland; 05-04-2014 - 05-08-2014.
  3. E. Assmann, J. Kunes, A. Toschi, P. Blaha, K. Held:
    "wien2wannier: from linearized augmented plane waves to maximally localized Wannier functions";
    Poster: 29. Workshop Novel Materials and superconductors, Focus: topological insulators, Obertraun, Österreich; 02-12-2014.
  4. E. Assmann, P. Blaha, K. Held, S. Okamoto, G. Sangiovanni:
    "Oxide heterostructures for efficient solar cells";
    Poster: 27th International Conference on Low Temperature Physics (LT27), Buenos Aires, Argentina; 08-07-2014.
  5. E. Assmann, P. Blaha, K. Held, S. Okamoto, G. Sangiovanni:
    "Oxide heterostructures for efficient solar cells";
    Poster: SCES 2014 - The International Conference on Strongly Correlated Electron Systems, Grenoble, France; 07-07-2014 - 07-11-2014.
  6. E. Assmann, J. Kunes, A. Toschi, P. Blaha, K. Held:
    "wien2wannier: from linearized augmented plane waves to maximally localized Wannier functions";
    Poster: 4th VSC Workshop, Neusiedl am See, Österreich; 02-24-2014 - 02-25-2014.
  7. E. Assmann, J. Kunes, A. Toschi, P. Blaha, K. Held:
    "wien2wannier: from linearized augmented plane waves to maximally localized Wannier functions";
    Poster: ViCoM Conference; From Electrons to Phase Transitions, Wien, Österreich; 02-26-2014 - 02-28-2014.
  8. E. McDermott:
    "Photocatalysis as a Democratic Energy Solution";
    Talk: Baku World Forum of Young Scientists, Baku, Azerbaijan; 05-26-2014 - 05-31-2014.
  9. E. McDermott:
    "Probing the √2x√2 surface reconstruction of Fe3O4 using DFT";
    Talk: Solids4Fun Summer School, Hernstein; 07-14-2014 - 07-18-2014.
  10. P. Blaha:
    "Atomic forces and structural instabilities determined by WIEN2k";
    Talk: 4th Workshop on ab initio phonon calculations, Crakow, Pl (invited); 12-03-2014 - 12-06-2014.
  11. P. Blaha:
    "Introduction to the WIEN2k package";
    Talk: 22. WIEN2k workshop, Warschau, Polen (invited); 09-29-2014 - 10-02-2014.
  12. K. Schwarz:
    "Introduction to density functional theory";
    Keynote Lecture: 22. WIEN2k workshop, Warschau, Polen (invited); 09-29-2014 - 10-02-2014.
  13. P. Blaha:
    "Excitonic effects in solids via the BSE equation";
    Keynote Lecture: COST MP1306 EUSpec: WAM 2014, Louvain-la-Neuve, Be (invited); 09-15-2014 - 09-17-2014.
  14. F. Tran:
    "Advanced DFT, hybrid functionals and LDA+U";
    Talk: 21th WIEN2k workshop, Nantes, France (invited); 07-02-2014 - 07-05-2014.
  15. K. Schwarz:
    "DFT and the concepts of the APW+lo method";
    Keynote Lecture: 21th WIEN2k workshop, Nantes, France (invited); 07-02-2014 - 07-05-2014.
  16. P. Blaha:
    "An overview of the Wien2k package for beginners";
    Keynote Lecture: 21th WIEN2k workshop, Nantes, France (invited); 07-02-2014 - 07-05-2014.
  17. P. Blaha, D. Rettenwander, R. Laskowski, K. Schwarz, P. Bottke, M. Wilkening, C. Geiger, G. Amthauer:
    "A DFT study of Al-NMR in the fast ion-conductor Li7-3xAlxLa3Zr2O12";
    Poster: 3rd International Conference on Advanced Materials Modelling: ICAMM 2014, Nantes, France; 07-07-2014 - 07-09-2014.
  18. F. Tran, F. Karsai, P. Blaha:
    "Study of nonmagnetic and ferromagnetic fcc cerium with one-electron methods";
    Poster: 3rd International Conference on Advanced Materials Modelling: ICAMM 2014, Nantes, France; 07-07-2014 - 07-09-2014.
  19. P. Blaha:
    "Theoretical NMR spectroscopy";
    Talk: PGI Kolloquium 2014, Jülich, Germany (invited); 05-25-2014.
  20. P. Blaha, E. Assmann, R. Laskowski, K. Held, S. Okamoto, G. Sangiovanni:
    "Oxide heterostructures for efficient solar cells";
    Keynote Lecture: E-MRS Springmeeting 2014, Lille, France (invited); 05-26-2014 - 05-30-2014.
  21. F. Tran, F. Karsai, P. Blaha:
    "Study of nonmagnetic and ferromagnetic fcc cerium with one-electron methods";
    Talk: DPG Frühjahrstagung 2014, Dresden, Germany; 03-30-2014 - 04-04-2014.
  22. F. Karsai, F.P. Tiwald, J. Burgdörfer, P. Blaha, L. Wirtz, R. Laskowski, F. Tran, D. Koller, S. Gräfe:
    "The F Center in Lithium Fluoride revisited: comparison of solid-state physics and quantum-chemistry approaches";
    Poster: DPG Frühjahrstagung 2014, Dresden, Germany; 03-30-2014 - 04-04-2014.
  23. S. Gerhold, Z. Wang, X. Hao, Z. Novotny, C. Franchini, E. McDermott, K. Schulte, M. Schmid, U. Diebold:
    "Water Adsorption at the Tetrahedral Titania Surface Layer of SrTiO3(110)-(4×1): An STM and Photoemission Study";
    Talk: DPG Frühjahrstagung 2014, Dresden, Germany; 03-30-2014 - 04-04-2014.
  24. E. McDermott, P. Bazylevski, G. Chang, P. Blaha:
    "Study of Spin-Polarized Behaviour in Cobalt Decorated Graphene";
    Poster: DPG Frühjahrstagung 2014, Dresden, Germany; 03-30-2014 - 04-04-2014.
  25. S. Paschen, G.K.H. Madsen, M. Rosner, A. Weidenkaff:
    "Nanostructured Transition-Metal Clathrates and Clathrate-Oxide Nanocomposites";
    Talk: SPP 1386 4th Status Meeting (2014), Bad Aussee; 02-21-2014 - 02-25-2014.
  26. F. Tran:
    "Study of nonmagnetic and ferromagnetic fcc cerium with one-electron methods";
    Poster: From Electrons to Phase Transitions, Vienna; 02-26-2014 - 02-28-2014.
  27. F. Karsai:
    "Ab-initio study of the F center in Lithium Fluoride";
    Talk: From Electrons to Phase Transitions, Vienna (invited); 02-26-2014 - 02-28-2014.
  28. E. McDermott, P. Bazylewski, G. Chang, L. Van Nguyen, P. Blaha:
    "Study of spin-polarized behavior in Co-doped graphene";
    Poster: 29. Workshop on Novel Materials and Superconductivity, Obertraun; 02-09-2014 - 02-15-2014.
  29. D. Rettenwander, P. Blaha, R. Laskowski, K. Schwarz, P. Bottke, M. Wilkening, G. Amthauer:
    "A DFT study of the role of Al3+ in the fast ioni conductor Li7-3xAl3-xLa3Zr2O12 garnets";
    Poster: 29. Workshop on Novel Materials and Superconductivity, Obertraun; 02-09-2014 - 02-15-2014.
  30. X. Rocquefelte, P. Blaha, K. Schwarz, S. Kumar, J. van den Brink:
    "High pressure cupric oxide: a root temperature multiferroic";
    Talk: 29. Workshop on Novel Materials and Superconductivity, Obertraun (invited); 02-09-2014 - 02-15-2014.
  31. P. Blaha:
    "Basic concepts of bandstructure methods and the APW based methods";
    Keynote Lecture: Chandrasekhar Lectures & Embedded Discussion Meeting: Strongly correlated systems: from models to materials, Bangalore, India (invited); 01-06-2014 - 01-12-2014.