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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
2017 - 2017

37 records


Talks and Poster Presentations (without Proceedings-Entry)

  1. A. Tröster:
    "DFT meets Landau Theory: The High Pressure Phase Transition of Lead Titanate";
    Poster: DPG Spring Meeting, Dresden, Germany; 03-19-2017 - 03-24-2017.
  2. A. Tröster, K. Belbase, P. Blaha:
    "Implementation of Stress Tensor in the LAPW Method";
    Talk: Mainz Materials Simulation Days at CECAM-DE-SMSM, Mainz, Germany; 06-13-2017.
  3. A. Tröster:
    "Interplay of fast and slow degrees of freedom in the disk-to-slab transition, lecture at the Mainz Materials Simulation Days";
    Talk: Mainz Materials Simulation Days at CECAM-DE-SMSM, Mainz, Germany; 06-13-2017.
  4. A. Tröster:
    "DFT meets Landau: A finite strain Landau theory of high pressure phase transitions";
    Talk: DyProSo XXXVI Dynamical Properties of Solids, Krakov, Poland; 08-27-2017 - 08-31-2017.
  5. K. Fröhlich, I. Abrahams, P. Blaha, A. Trifonova:
    "Application of density functional theory for design and understanding of NMC cathodes";
    Talk: European Materials Research Society Fall Meeting, Warsaw, Poland; 2017.
  6. L. Kalantari:
    "Computational Study of NMR shielding in intermetallic yttrium compounds";
    Talk: Vicom-Meeting 2017-2, Stadtschlaining; 10-19-2017 - 10-20-2017.
  7. T. Ruh, C. Knoll, D. Müller, P. Weinberger, P. Blaha:
    "DFT Study of Water Adsorption on Alkaline-Earth-Oxide Surfaces";
    Poster: Solids4Fun Summerschool 2017, Waidhofen a.d.Ybbs; 07-03-2017 - 07-07-2017.
  8. M. Bichler, P. Blaha:
    "The (012) surface of Hematite and their AFM structure";
    Poster: Solids4Fun Summerschool 2017, Waidhofen ad.Ybbs; 07-03-2017 - 07-07-2017.
  9. T. Ruh, C. Knoll, D. Müller, P. Weinberger, P. Blaha:
    "DFT Study of Water Adsorption on Ca-Doped (001)-MgO Surfaces";
    Poster: Joint Annual Meeting of SPS and ÖPG, Geneva, Switzerland; 08-21-2017 - 08-25-2017.
  10. F. Tran:
    "Advanced DFT: Hybrid-DFT, vdW-DFT, LDA+U";
    Talk: 24th Wien2k Workshop, Vienna; 09-18-2017 - 09-22-2017.
  11. P. Blaha:
    "An overview of the WIEN2k package";
    Talk: 24th Wien2k Workshop, Vienna; 09-18-2017 - 09-22-2017.
  12. K. Schwarz:
    "DFT and the concept of the APW+lo method";
    Talk: 24th Wien2k Workshop, Vienna; 09-18-2017 - 09-22-2017.
  13. L. Kalantari:
    "Computational study of NMR shielding in intermetallic yttrium compounds";
    Talk: TU-D retreat, Langenlois; 09-25-2017 - 09-27-2017.
  14. M. Bichler, F. Kraushofer, J. Zdenek, G. Parkinson, P. Blaha:
    "The (012) Surfaces of Hematite - a DFT Study";
    Talk: Joint Annual Meeting of SPS and ÖPG, Geneva, Switzerland; 08-21-2017 - 08-25-2017.
  15. F. Tran:
    "All-electron benchmark results with nonlocal van der Waals functionals";
    Poster: Joint Annual Meeting of SPS and ÖPG, Geneva, Switzerland; 08-21-2017 - 08-25-2017.
  16. L. Kalantari, P. Blaha:
    "Computational study of Y NMR shielding in intermetallic Y compounds";
    Poster: Joint Annual Meeting of SPS and ÖPG, Geneva, Switzerland; 08-21-2017 - 08-25-2017.
  17. O. Sipr, S. Khan, H. Ebert, P. Blaha, J. Minar:
    "Importance of Madelung potential for magnetism of alloys: FePd studied via CPA and via supercells";
    Poster: 17th International Conference on Density Functional Theory and its Applications, Tällberg, Sweden; 08-21-2017 - 08-25-2017.
  18. P. Blaha:
    "A simple way to apply nonlocal van der Waals functionals within all-electron methods";
    Talk: 17th International Conference on Density Functional Theory and its Applications, Tällberg, Sweden; 08-21-2017 - 08-25-2017.
  19. 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.
  20. M. Bagheri:
    "DFT calculations of energy dependent XPS valence band spectra";
    Talk: Vicom-workshop 2017-I, Graz; 04-20-2017 - 04-21-2017.
  21. 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.
  22. 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.
  23. 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.
  24. 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.
  25. 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.
  26. 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.
  27. 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.
  28. T. Ruh, C. Knoll, D. Müller, P. Weinberger, P. Blaha:
    "Alkaline-Earth-Doped MgO-Surfaces";
    Poster: AHCP17, Grundlsee; 03-01-2017 - 03-03-2017.
  29. T. Ruh, P. Blaha:
    "Improving the parallel performance of WIEN2k";
    Talk: AHCP17, Grundlsee; 03-01-2017 - 03-03-2017.
  30. 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.
  31. 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.
  32. 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.
  33. 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.
  34. 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.
  35. 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.
  36. A. Tröster:
    "Landau theory meets DFT";
    Talk: 32. Workshop Novel Materials and Superconductivity, Obertraun; 02-12-2017 - 02-18-2017.
  37. 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.