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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
2019 - 2019

17 records


Talks and Poster Presentations (with Proceedings-Entry)


  1. L. Lindenthal, J. Popovic, J. Raschhofer, T. Ruh, R. Rameshan, A. Nenning, A.K. Opitz, Ch. Rameshan:
    "Enhancing Catalytic Activity by Electrochemically driven Metal Nanoparticle Exsolution - Controlling the Catalyst Surface Structure in Real Time";
    Talk: Operando Surface Catalysis Meeting, Oslo; 01-29-2019 - 02-01-2019; in: "Operando Surface Catalysis Meeting", (2019), 35 pages.


Talks and Poster Presentations (without Proceedings-Entry)


  1. P. Blaha:
    "DFT approximations: Which one to use ?";
    Keynote Lecture: ICAMM 2019, Rennes, France (invited); 07-01-2019 - 07-03-2019.

  2. P. Blaha:
    "Accuracy of electronic structure calculations";
    Talk: Workshop on Precision Quantification in DFT, Louvain-la-Neuve, Belgium (invited); 05-23-2019 - 05-24-2019.

  3. P. Blaha, L. Kalantari, F. Tran:
    "Nonlocal van der Waals functionals: Which one to use ?";
    Talk: Vicom workshop 2019, Vienna, Austria; 04-25-2019 - 04-26-2019.

  4. F. Kraushofer, G. Franceschi, J. Zdenek, M. Bichler, M. Riva, M. Schmid, U. Diebold, P. Blaha, G. Parkinson:
    "Surface structure of Ti-doped Hematite α-Fe2O3 films grown by pulsed laser deposition";
    Talk: DPG-Frühjahrstagung 2019, Regensburg, Germany; 03-31-2019 - 04-05-2019.

  5. K. Belbase, A. Tröster, P. Blaha:
    "Implementation of stress tensor in LAPW method with emphasis on WIEN2k";
    Talk: DPG-Frühjahrstagung 2019, Regensburg, Germany; 03-31-2019 - 04-05-2019.

  6. J. Doumont, F. Tran, P. Blaha:
    "Limitations of the DFT-1/2 method for covalent semiconductors and transition-metal oxides";
    Talk: DPG-Frühjahrstagung 2019, Regensburg, Germany; 03-31-2019 - 04-05-2019.

  7. F. Tran, P. Blaha:
    "Density-gradient-free variable in exchange-correlation functionals for detecting inhomogeneities in the electron density";
    Talk: DPG-Frühjahrstagung 2019, Regensburg, Germany; 03-31-2019 - 04-05-2019.

  8. L. Kalantari, J. Schubert, A. Cherevan, D. Eder, P. Blaha:
    "Water Adsorbtion on CuOx and NiOx clusters Attached to the Anatase TiO2(101) Surface by DFT Calculations";
    Poster: DPG-Frühjahrstagung 2019, Regensburg, Germany; 03-31-2019 - 04-05-2019.

  9. S. Ehsan, M. Arrigoni, G.K.H. Madsen, P. Blaha:
    "A first-principle self-consistent phonon approach for studying the vibrational properties of the high-temperature phases of pervoskites";
    Poster: DPG-Frühjahrstagung 2019, Regensburg, Germany; 03-31-2019 - 04-05-2019.

  10. F. Karsai, M. Humer, G. Kresse, E. Flage-Larsen, P. Blaha:
    "The K-edge of Hexagonal Boron Nitride Revisited: Effects of Electron-phonon Coupling on the Absorption Spectrum";
    Poster: DPG-Frühjahrstagung 2019, Regensburg, Germany; 03-31-2019 - 04-05-2019.

  11. F. Tran:
    "Density-gradient-free variable in exchange-correlation functionals for detecting inhomogeneities in the electron density";
    Talk: CECAM workshop: Improving the Theory in Density Functional Theory, Lausanne, Switzerland; 03-18-2019 - 03-22-2019.

  12. T. Ruh, L. Lindenthal, R. Rameshan, Ch. Rameshan, P. Blaha:
    "Structural Relaxation od Doped Rare Earth Perovskites";
    Poster: 34th Workshop on Novel Materials and Superconductors, Schladming; 02-10-2019 - 02-15-2019.

  13. L. Kalantari, P. Blaha:
    "Water adsorption on CuOx and NiOx attached to the anatase (101) surface by DFT calculations";
    Poster: 34th Workshop on Novel Materials and Superconductors, Schladming; 02-10-2019 - 02-15-2019.

  14. S. Ehsan, M. Arrigoni, G.K.H. Madsen, P. Blaha:
    "First principles phonon calculations for high temperature phases of perovskites";
    Poster: 34th Workshop on Novel Materials and Superconductors, Schladming; 02-10-2019 - 02-15-2019.

  15. G.K.H. Madsen, P. Kovacs, F. Tran, P. Blaha:
    "Kinetic Energy Dependent Functionals in Density Functional Theory";
    Talk: 34th Workshop on Novel Materials and Superconductors, Schladming; 02-10-2019 - 02-15-2019.

  16. K. Schwarz:
    "Density functional theory as implemented in WIEN2k";
    Talk: 30. Edgar Lüscher Seminar 2019, Klosters, Schweiz (invited); 02-02-2019 - 02-08-2019.