Forschungsbereich Theoretische Chemie

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Organization Name (de) Name der Organisation (de)
E165-03 - Forschungsbereich Theoretische Chemie
 
Code Kennzahl
E165-03
 
Type of Organization Organisationstyp
Research Division
Parent OrgUnit Übergeordnete Organisation
 
Active Aktiv
 

SubOrgUnits

Results 1-2 of 2 (Search time: 0.001 seconds).

NameCountryRorId
E165-03-1 - Forschungsgruppe Theoretische Materialchemie
E165-03-2 - Forschungsgruppe Computational Materials Science - Home of WIEN2k

OrgUnit's Publications


Results 61-80 of 601 (Search time: 0.001 seconds).

PreviewAuthor(s)TitleTypeIssue Date
61Ruh, Thomas Dichtefunktionaltheorie (DFT) mit WIEN2k Ein FallbeispielPräsentation Presentation2020
62Ruh, Thomas ; Lindenthal, Lorenz ; Summerer, Harald ; Rameshan, Raffael ; Opitz, Alexander ; Rameshan, Christoph ; Blaha, Peter DFT Investigation of the effect of Ca doping on rare earth perovskitesPräsentation Presentation2020
63Kalantari, Leila ; Blaha, Peter Water adsorption on the CuOₓ and NiOₓ attached to the Anatase TiO2(101) surface by DFT CalculationPräsentation Presentation2020
64Fuhrmann, W.T. ; Sidorenko, Andrey ; Hänel, Jonathan ; Winkler, Hannes ; Prokofiev, Andrey ; Rodriguez-Rivera, J.A. ; Blaha, Peter ; Si, Qimiao ; Paschen, Silke Pristine quantum criticality in a Kondo semimetalPreprint Preprint2020
65Madsen, Georg Predictive calculation of thermal conductivityPräsentation Presentation2019
66Ruh, Thomas ; Lindenthal, Lorenz ; Rameshan, Raffael ; Rameshan, Christoph ; Blaha, Peter Structural Relaxation od Doped Rare Earth PerovskitesPräsentation Presentation2019
67Ehsan, Sohaib ; Arrigoni, Marco ; Madsen, Georg ; Blaha, Peter First principles phonon calculations for high temperature phases of perovskitesPräsentation Presentation2019
68Kalantari, Leila ; Blaha, Peter Water adsorption on CuOₓ and NiOₓ attached to the anatase (101) surface by DFT calculationsPräsentation Presentation2019
69Madsen, Georg BoltzTraP2Präsentation Presentation2019
70Schwarz, Karlheinz Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) methodPräsentation Presentation2019
71Blaha, Peter An overview of the WIEN2k package for beginnersPräsentation Presentation2019
72Blaha, Peter Hyperfine InteractionsPräsentation Presentation2019
73Schwarz, Karlheinz MagnetismPräsentation Presentation2019
74Madsen, Georg Phonon superscatterersPräsentation Presentation2019
75Carrete, Jesus First-principles thermal conductivity calculationsPräsentation Presentation2019
76Tran, F Advanced DFT: Hybrid-DFT, vdW-DFT, LDA+U, mBJPräsentation Presentation2019
77Blaha, Peter ; Kalantari, Leila ; Tran, F Nonlocal van der Waals functionals: Which one to use ?Präsentation Presentation2019
78Madsen, Georg ; Kovacs, Peter ; Tran, F ; Blaha, Peter Kinetic Energy Dependent Functionals in Density Functional TheoryPräsentation Presentation2019
79Tran, F ; Blaha, Peter Density-gradient-free variable in exchange-correlation functionals for detecting inhomogeneities in the electron densityPräsentation Presentation2019
80Karsai, Ferenc ; Humer, Moritz ; Kresse, Georg ; Flage-Larsen, Espen ; Blaha, Peter The K-edge of Hexagonal Boron Nitride Revisited: Effects of Electron-phonon Coupling on the Absorption SpectrumPräsentation Presentation2019