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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
2018 - 2018

28 records


Talks and Poster Presentations (with Proceedings-Entry)


  1. C. Knoll, D. Müller, T. Ruh, W. Artner, Jan Welch, H. Peterlik, M. Harasek, P. Blaha, K. Hradil, A. Werner, P. Weinberger:
    "Calcium doped Magnesium Oxide as improved Material for Thermochemical Energy Storage";
    Talk: International Conference on Renewable Energy ICREN 2018, Barcelona, Spanien; 04-25-2018 - 04-27-2018; in: "Practical Informations", Prem C (ed.); (2018), 67 - 68.


Talks and Poster Presentations (without Proceedings-Entry)


  1. M. Arrigoni, J. Carrete, N. Mingo, G.K.H. Madsen:
    "Role of force-constant disorder in the lattice thermal conductivity of semiconductor alloys: a first-principles study";
    Talk: European Materials Research Society Spring Meeting 2018, Warsaw; 06-18-2018 - 06-22-2018.

    More information

  2. L. Kalantari:
    "Water adsorption on CuOx and NiOx clusters attached to anatase";
    Talk: TU-D Workshop 2018, Langenlois, Austria; 09-24-2018 - 09-26-2018.

  3. P. Blaha:
    "Calculations of NMR parameter in insulating and metallic solids";
    Talk: Insight from Band Structure, or: How to digest Spaghetti, MPI for Solid State Research, Stuttgart, Germany (invited); 07-27-2018.

  4. T. Ruh:
    "Optimizing the Performance of WIEN2k";
    Poster: Solids4Fun Summer School 2018, Waidhofen/Ybbs; 07-02-2018 - 07-05-2018.

  5. M. Bichler:
    "The (012) Surface of Hematite and their Interactions with Water";
    Poster: Solids4Fun Summer School 2018, Waidhofen/Ybbs; 07-02-2018 - 07-05-2018.

  6. J. Doumont:
    "Limitations of the LDA-1/2Technique for Calculating Band Gaps in DFT";
    Talk: Solids4Fun Summer School 2018, Waidhofen/Ybbs; 07-02-2018 - 07-05-2018.

  7. F. Tran:
    "Advanced DFT methods";
    Talk: 25th WIEN2k workshop, Boston, USA; 06-12-2018 - 06-16-2018.

  8. P. Blaha:
    "An Overview on WIEN2k";
    Keynote Lecture: 25th WIEN2k workshop, Boston, USA (invited); 06-12-2018 - 06-16-2018.

  9. K. Schwarz:
    "Density Functional Theory and the concepts of the APW method";
    Talk: 25th WIEN2k workshop, Boston, USA (invited); 06-12-2018 - 06-16-2018.

  10. P. Blaha:
    "Density Functional Theory";
    Keynote Lecture: Bandstructure meets quantum-field theory, Vienna, Austria (invited); 07-02-2018 - 07-07-2018.

  11. T. Ruh:
    "Simulating solids with WIEN2k";
    Talk: VSC Doctoral School Seminar, Vienna, Austria; 04-16-2018.

  12. P. Blaha, F. Tran:
    "Effects of different Exchange-Correlation approximations on various materials properties";
    Talk: From Electrons to Phase Transitions, Vienna (invited); 04-04-2018 - 04-06-2018.

  13. A. Tröster, C. Moritz, C. Dellago:
    "Interplay of fast and slow degrees of freedom in the disk to slab transition";
    Talk: DPG-Frühjahrstagung und EPS-CMD27, Berlin, Germany; 03-11-2018 - 03-16-2018.

  14. L. Kalantari, F. Tran, P. Blaha:
    "Test and analysis of nonlocal van der Waals density functionals for solids";
    Poster: DPG-Frühjahrstagung und EPS-CMD27, Berlin, Germany; 03-11-2018 - 03-16-2018.

  15. F. Kraushofer, J. Zdenek, M. Bichler, J. Hulva, M. Setvin, M. Schmid, U. Diebold, P. Blaha, G. Parkinson:
    "Atomic-scale structure of the Hematite α-Fe2O3(1-102) surface";
    Talk: DPG-Frühjahrstagung und EPS-CMD27, Berlin, Germany; 03-11-2018 - 03-16-2018.

  16. M. Bichler, F. Kraushofer, J. Zdenek, G. Parkinson, P. Blaha:
    "The (O12) surfaces of hematite and their interactions with water - a DFT study";
    Talk: DPG-Frühjahrstagung und EPS-CMD27, Berlin, Germany; 03-11-2018 - 03-16-2018.

  17. F. Tran, S. Ehsan, P. Blaha:
    "Assessment of the GLLB-SC potential for solid-state properties and attempts of improvement";
    Talk: DPG-Frühjahrstagung und EPS-CMD27, Berlin, Germany; 03-11-2018 - 03-16-2018.

  18. T. Ruh:
    "Evaluating Eigensolver Schemes within the Density Functional Theory Package WIEN2k";
    Poster: AHCP18, Linz, Austria; 02-19-2018 - 02-21-2018.

  19. T. Ruh:
    "The Delta-Project - Toward a Precision Benchmark Set for Solid State DFT";
    Poster: QCB13, Brussels, Begium; 01-30-2018.

  20. T. Ruh:
    "The Delta-Project - Toward a Precision Benchmark Set for Solid State DFT";
    Poster: AHCP18, Linz, Austria; 02-19-2018 - 02-21-2018.

  21. M. Bichler:
    "The (012) surfaces of hematite and their interactions with water - a DFT study";
    Talk: 3rd Grandmaster Early-Career Workshop in Physics, Vienna, Austria; 02-10-2018 - 02-23-2018.

  22. T. Ruh, K. Lejaeghere, S. Cottenier, P. Blaha:
    "The Delta‐Project - Toward a Precision Benchmark Set for Solid State DFT";
    Poster: 33. Workshop on Novel Materials and Superconductivity, Obertraun; 02-11-2018 - 02-17-2018.

  23. L. Kalantari, F. Tran, P. Blaha:
    "Testing Nonlocal van der Waals Functionals for Layered Materials";
    Poster: 33. Workshop on Novel Materials and Superconductivity, Obertraun; 02-11-2018 - 02-17-2018.

  24. A. Tröster:
    "Introduction to the Stress Tensor with DFT";
    Talk: 33. Workshop on Novel Materials and Superconductivity, Obertraun; 02-11-2018 - 02-17-2018.

  25. M. Bichler, P. Blaha:
    "The (012) Surfaces of Hematite - a DFT Study";
    Talk: 33. Workshop on Novel Materials and Superconductivity, Obertraun; 02-11-2018 - 02-17-2018.

  26. C. Knoll, D. Müller, G. Gravogl, W. Artner, A. Werner, M. Harasek, P. Weinberger, T. Ruh, P. Blaha:
    "Investigations of the Reaction Kinetics of Thermochemical Energy Storage Materials";
    Talk: 33. Workshop on Novel Materials and Superconductivity, Obertraun; 02-11-2018 - 02-17-2018.

  27. K. Schwarz:
    "Die Rolle der Theorie (mit WIEN2k) in den Materialwissenschaften";
    Talk: Festkolloquium für Prof. Dr. Eberhard Wassermann, Duisburg, Germany (invited); 01-17-2018.