Publication list for members of
E165  Institute of Materials Chemistry
E16503 Theoretical Chemistry
as authors or essentially involved persons
Talks and Poster Presentations
2019  2019
17 records
Talks and Poster Presentations (with ProceedingsEntry)

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;
01292019
 02012019; in: "Operando Surface Catalysis Meeting",
(2019),
35 pages.
Talks and Poster Presentations (without ProceedingsEntry)

P. Blaha:
"DFT approximations: Which one to use ?";
Keynote Lecture: ICAMM 2019,
Rennes, France (invited);
07012019
 07032019.

P. Blaha:
"Accuracy of electronic structure calculations";
Talk: Workshop on Precision Quantification in DFT,
LouvainlaNeuve, Belgium (invited);
05232019
 05242019.

P. Blaha, L. Kalantari, F. Tran:
"Nonlocal van der Waals functionals: Which one to use ?";
Talk: Vicom workshop 2019,
Vienna, Austria;
04252019
 04262019.

F. Kraushofer, G. Franceschi, J. Zdenek, M. Bichler, M. Riva, M. Schmid, U. Diebold, P. Blaha, G. Parkinson:
"Surface structure of Tidoped Hematite αFe2O3 films grown by pulsed laser deposition";
Talk: DPGFrühjahrstagung 2019,
Regensburg, Germany;
03312019
 04052019.

K. Belbase, A. Tröster, P. Blaha:
"Implementation of stress tensor in LAPW method with emphasis on WIEN2k";
Talk: DPGFrühjahrstagung 2019,
Regensburg, Germany;
03312019
 04052019.

J. Doumont, F. Tran, P. Blaha:
"Limitations of the DFT1/2 method for covalent semiconductors and transitionmetal oxides";
Talk: DPGFrühjahrstagung 2019,
Regensburg, Germany;
03312019
 04052019.

F. Tran, P. Blaha:
"Densitygradientfree variable in exchangecorrelation functionals for detecting inhomogeneities in the electron density";
Talk: DPGFrühjahrstagung 2019,
Regensburg, Germany;
03312019
 04052019.

L. Kalantari, J. Schubert, A. Cherevan, D. Eder, P. Blaha:
"Water Adsorbtion on CuO_{x} and NiO_{x} clusters Attached to the Anatase TiO_{2}(101) Surface by DFT Calculations";
Poster: DPGFrühjahrstagung 2019,
Regensburg, Germany;
03312019
 04052019.

S. Ehsan, M. Arrigoni, G.K.H. Madsen, P. Blaha:
"A firstprinciple selfconsistent phonon approach for studying the vibrational properties of the hightemperature phases of pervoskites";
Poster: DPGFrühjahrstagung 2019,
Regensburg, Germany;
03312019
 04052019.

F. Karsai, M. Humer, G. Kresse, E. FlageLarsen, P. Blaha:
"The Kedge of Hexagonal Boron Nitride Revisited: Effects of Electronphonon Coupling on the Absorption Spectrum";
Poster: DPGFrühjahrstagung 2019,
Regensburg, Germany;
03312019
 04052019.

F. Tran:
"Densitygradientfree variable in exchangecorrelation functionals for detecting inhomogeneities in the electron density";
Talk: CECAM workshop: Improving the Theory in Density Functional Theory,
Lausanne, Switzerland;
03182019
 03222019.

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;
02102019
 02152019.

L. Kalantari, P. Blaha:
"Water adsorption on CuO_{x} and NiO_{x} attached to the anatase (101) surface by DFT calculations";
Poster: 34th Workshop on Novel Materials and Superconductors,
Schladming;
02102019
 02152019.

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;
02102019
 02152019.

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;
02102019
 02152019.

K. Schwarz:
"Density functional theory as implemented in WIEN2k";
Talk: 30. Edgar Lüscher Seminar 2019,
Klosters, Schweiz (invited);
02022019
 02082019.