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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

32 records


Talks and Poster Presentations (with Proceedings-Entry)

  1. L. Lindenthal, R. Rameshan, J. Popovic, T. Ruh, J. Raschhofer, A. Nenning, A.K. Opitz, Ch. Rameshan:
    "Tailoring Catalyst Surfaces for Chemical Energy Conversion - Operando Spectroscopic Studies of Nanoparticle Exsolution";
    Talk: E-MRS 2019 Fall Meeting, Warschau; 09-16-2019 - 09-19-2019; in: "E-MRS Conference Programme - Fall Meeting 2019", (2019), 323.
  2. 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. G.K.H. Madsen:
    "Phonon superscatterers";
    Talk: Quantum Chemistry Uni Graz, Graz (invited); 03-22-2019.
  2. G.K.H. Madsen:
    "Phonon superscatterers";
    Talk: 2019 EMRS Spring Meeting, Nice, France (invited); 05-27-2019 - 05-31-2019.
  3. G.K.H. Madsen:
    "Predictive calculation of thermal conductivity";
    Talk: Summer School 2019 "Solids4Fun", Waidhofen an der Ybbs (invited); 07-01-2019 - 07-05-2019.
  4. G.K.H. Madsen:
    "BoltzTraP2";
    Talk: Wien2K Workshop, Wien; 08-18-2019 - 08-23-2019.
  5. G.K.H. Madsen:
    "Point defects as phonon super scatterers";
    Talk: 2019 MRS Fall Meeting, Warschau (invited); 09-16-2019 - 09-19-2019.
  6. G.K.H. Madsen:
    "The role of local chemistry in point defect phonon scattering";
    Talk: Aalto University, Helsinki, Finland (invited); 12-13-2019.
  7. J. Carrete:
    "First-principles lattice thermal transport calculations: achievements, challenges and strategies";
    Talk: XXXI IUPAP Conference on Computational Physics, Hong-Kong (China); 07-28-2019 - 08-01-2019.
  8. J. Carrete:
    "First-principles thermal conductivity calculations";
    Talk: TU-D Workshop 2019, Langenlois; 09-18-2019 - 09-20-2019.
  9. P. Blaha:
    "The all-electron APW code WIEN2k: Applications to phonon related properties";
    Keynote Lecture: 5th Workshop on ab initio phonon calculations, Krakow, Polen (invited); 12-03-2019 - 12-06-2019.
  10. P. Blaha:
    "Hyperfine Interactions";
    Talk: 26. WIEN2k workshop, Vienna, Austria; 08-13-2019 - 08-17-2019.
  11. F. Tran:
    "Advanced DFT: Hybrid-DFT, vdW-DFT, LDA+U, mBJ";
    Talk: 26. WIEN2k workshop, Vienna, Austria; 08-13-2019 - 08-17-2019.
  12. K. Schwarz:
    "Magnetism";
    Talk: 26. WIEN2k workshop, Vienna, Austria; 08-13-2019 - 08-17-2019.
  13. P. Blaha:
    "An overview of the WIEN2k package for beginners";
    Talk: 26. WIEN2k workshop, Vienna, Austria (invited); 08-13-2019 - 08-17-2019.
  14. K. Schwarz:
    "Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method";
    Talk: 26. WIEN2k workshop, Vienna, Austria (invited); 08-13-2019 - 08-17-2019.
  15. P. Blaha:
    "DFT approximations: Which one to use ?";
    Keynote Lecture: ICAMM 2019, Rennes, France (invited); 07-01-2019 - 07-03-2019.
  16. 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.
  17. 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.
  18. 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.
  19. 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.
  20. 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.
  21. 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.
  22. 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.
  23. 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.
  24. 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.
  25. 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.
  26. 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.
  27. 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.
  28. 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.
  29. 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.
  30. K. Schwarz:
    "Density functional theory as implemented in WIEN2k";
    Talk: 30. Edgar Lüscher Seminar 2019, Klosters, Schweiz (invited); 02-02-2019 - 02-08-2019.