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
38 records
Talks and Poster Presentations (with Proceedings-Entry)
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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)
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T. Ruh, K. Lejaeghere, S. Cottenier, P. Blaha:
"The Delta Project - toward a precision benchmark set for solid state DFT";
Talk: AHPC18 - Austrian HPC Meeting 2018,
Linz;
02-19-2018
- 02-21-2018.
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F. Tran:
"WIEN2k: An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties";
Talk: RaProChe 2018,
Roscoff, France;
10-07-2018
- 10-12-2018.
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J. Doumont, F. Tran:
"Recent developments in semilocal functionals for solids";
Talk: Vicom 2018-II,
Vienna;
10-17-2018
- 10-18-2018.
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G.K.H. Madsen:
"Thermal Transport in Defected Materials";
Talk: 33. Workshop on Novel Materials and Superconductors,
Obertraun (invited);
02-11-2018
- 02-16-2018.
More information
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G.K.H. Madsen:
"Phonon superscatterers";
Talk: ViCoM 2018,
Vienna (invited);
04-04-2018.
More information
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G.K.H. Madsen:
"High Throughput DFT Calculations - Screening for New TE Compounds";
Talk: CIMTEC 2018 - 14th International Ceramics Congress,
Perugia (invited);
06-04-2018
- 06-08-2018.
More information
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G.K.H. Madsen:
"Phonon scattering by structural defects";
Talk: Workshop on Thermal Transport,
Leoben (invited);
11-08-2018.
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G.K.H. Madsen, B. Dongre, A. Katre, J. Carrete, N. Mingo:
"Resonant Phonon Scattering in Semiconductors";
Talk: 2018 EMRS spring meeting,
2018 EMRS spring meeting (invited);
06-18-2018
- 06-22-2018.
More information
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G.K.H. Madsen:
"Point defects. Carrier control and phonon scattering";
Talk: Joint Sino-German Workshop on Thermoelectrics,
Dresden (invited);
06-28-2018
- 06-29-2018.
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G.K.H. Madsen:
"Phonon superscatterers";
Talk: 16th Central European Symposium on Theoretical Chemistry (CESTC-18),
Srni (invited);
09-09-2018
- 09-12-2018.
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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
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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.
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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.
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T. Ruh:
"Optimizing the Performance of WIEN2k";
Poster: Solids4Fun Summer School 2018,
Waidhofen/Ybbs;
07-02-2018
- 07-05-2018.
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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.
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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.
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F. Tran:
"Advanced DFT methods";
Talk: 25th WIEN2k workshop,
Boston, USA;
06-12-2018
- 06-16-2018.
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P. Blaha:
"An Overview on WIEN2k";
Keynote Lecture: 25th WIEN2k workshop,
Boston, USA (invited);
06-12-2018
- 06-16-2018.
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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.
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P. Blaha:
"Density Functional Theory";
Keynote Lecture: Bandstructure meets quantum-field theory,
Vienna, Austria (invited);
07-02-2018
- 07-07-2018.
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T. Ruh:
"Simulating solids with WIEN2k";
Talk: VSC Doctoral School Seminar,
Vienna, Austria;
04-16-2018.
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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.
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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.
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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.
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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.
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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.
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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.
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T. Ruh:
"Evaluating Eigensolver Schemes within the Density Functional Theory Package WIEN2k";
Poster: AHCP18,
Linz, Austria;
02-19-2018
- 02-21-2018.
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T. Ruh:
"The Delta-Project - Toward a Precision Benchmark Set for Solid State DFT";
Poster: QCB13,
Brussels, Begium;
01-30-2018.
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T. Ruh:
"The Delta-Project - Toward a Precision Benchmark Set for Solid State DFT";
Poster: AHCP18,
Linz, Austria;
02-19-2018
- 02-21-2018.
-
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.
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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.
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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.
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A. Tröster:
"Introduction to the Stress Tensor with DFT";
Talk: 33. Workshop on Novel Materials and Superconductivity,
Obertraun;
02-11-2018
- 02-17-2018.
-
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.
-
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.
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K. Schwarz:
"Die Rolle der Theorie (mit WIEN2k) in den Materialwissenschaften";
Talk: Festkolloquium für Prof. Dr. Eberhard Wassermann,
Duisburg, Germany (invited);
01-17-2018.