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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
2017 - 2017

19 records


Talks and Poster Presentations (without Proceedings-Entry)


  1. K. Schwarz:
    "From the atomic structure to properties of solids using WIEN2k";
    Talk: CECAM Discussion Meeting: Quantum Crystallography: Current developments and future perspectives, Nancy, Fr (invited); 06-19-2017 - 06-20-2017.

  2. M. Bagheri:
    "DFT calculations of energy dependent XPS valence band spectra";
    Talk: Vicom-workshop 2017-I, Graz; 04-20-2017 - 04-21-2017.

  3. F. Tran:
    "Combination of nonlocal van der Waals functionals and the LAPW method";
    Talk: Vicom-workshop 2017-I, Graz; 04-20-2017 - 04-21-2017.

  4. P. Blaha:
    "Calculations of NMR shifts in metallic and insulating solids";
    Talk: 253rd American Chemical Society National Meeting, San Francisco, USA (invited); 04-02-2017 - 04-06-2017.

  5. T. Ruh, C. Knoll, D. Müller, P. Weinberger, P. Blaha:
    "DFT Study of Water Adsorption on Cation Doped (001)-MgO Surfaces";
    Talk: DPG Frühjahrstagung 2017, Dresden, Germany; 03-19-2017 - 03-24-2017.

  6. M. Bichler, F. Kraushofer, Z. Jakub, G. Parkinson, P. Blaha:
    "The (012) surfaces of hematite and their interactions with water - a DFT study";
    Talk: DPG Frühjahrstagung 2017, Dresden, Germany; 03-19-2017 - 03-24-2017.

  7. F. Tran, J. Stelzl, P. Blaha:
    "Implementation of nonlocal van der Waals functionals into the LAPW method";
    Poster: DPG Frühjahrstagung 2017, Dresden, Germany; 03-19-2017 - 03-24-2017.

  8. L. Kalantari, P. Blaha:
    "Computational study of Y NMR shielding in intermetallic yttrium compounds";
    Poster: DPG Frühjahrstagung 2017, Dresden, Germany; 03-19-2017 - 03-24-2017.

  9. M. Bagheri, P. Blaha:
    "DFT calculations of energy dependent XPS valence band spectra";
    Poster: DPG Frühjahrstagung 2017, Dresden, Germany; 03-19-2017 - 03-24-2017.

  10. T. Ruh, C. Knoll, D. Müller, P. Weinberger, P. Blaha:
    "Alkaline-Earth-Doped MgO-Surfaces";
    Poster: AHCP17, Grundlsee; 03-01-2017 - 03-03-2017.

  11. T. Ruh, P. Blaha:
    "Improving the parallel performance of WIEN2k";
    Talk: AHCP17, Grundlsee; 03-01-2017 - 03-03-2017.

  12. T. Ruh, C. Knoll, D. Müller, P. Weinberger, P. Blaha:
    "DFT study of water adsorption on alkaline-earth-oxide surfaces";
    Poster: 32. Workshop Novel Materials and Superconductivity, Obertraun; 02-12-2017 - 02-18-2017.

  13. L. Kalantari, P. Blaha:
    "Study of Y NMR shielding in intermetallic Yttrium compounds";
    Poster: 32. Workshop Novel Materials and Superconductivity, Obertraun; 02-12-2017 - 02-18-2017.

  14. M. Bichler, F. Kraushofer, Z. Jakub, G. Parkinson, P. Blaha:
    "DFT study of the (012) surface of hematite";
    Poster: 32. Workshop Novel Materials and Superconductivity, Obertraun; 02-12-2017 - 02-18-2017.

  15. K. Belbase:
    "Calculation of the stress tensor within the ab-initio full potential linenarized augmented plane wave method";
    Poster: 32. Workshop Novel Materials and Superconductivity, Obertraun; 02-12-2017 - 02-18-2017.

  16. M. Bagheri, P. Blaha:
    "Energy dependence of XPS Valence band spectoscpopy: DFT calculations in comparisson with hard X-ray photo emission experiments";
    Poster: 32. Workshop Novel Materials and Superconductivity, Obertraun; 02-12-2017 - 02-18-2017.

  17. S. Ehsan, A. Tröster, P. Blaha:
    "Calculation of cubic and tetragonal phases of RbCaF3: A DFT study.";
    Talk: 32. Workshop Novel Materials and Superconductivity, Obertraun; 02-12-2017 - 02-18-2017.

  18. A. Tröster:
    "Landau theory meets DFT";
    Talk: 32. Workshop Novel Materials and Superconductivity, Obertraun; 02-12-2017 - 02-18-2017.

  19. V. Soprunyuk, W. Schranz, A. Tröster, E. Vives, E.K.H. Salje:
    "Strain drop measurements of porous silica, charcoal and shale for probing crackling noise";
    Poster: CRM Workshop on "Avalanche processes in condensed matter physics and beyond", Barcelona, Spain; 01-09-2017 - 01-13-2017.