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 101-120 of 601 (Search time: 0.001 seconds).

PreviewAuthor(s)TitleTypeIssue Date
101Ruh, Thomas The Delta-Project - Toward a Precision Benchmark Set for Solid State DFTPräsentation Presentation2018
102Ruh, Thomas The Delta-Project - Toward a Precision Benchmark Set for Solid State DFTPräsentation Presentation2018
103Ruh, Thomas Evaluating Eigensolver Schemes within the Density Functional Theory Package WIEN2kPräsentation Presentation2018
104Kraushofer, Florian ; Zdenek, Jakub ; Bichler, Magdalena ; Hulva, Jan ; Setvin, Martin ; Schmid, Michael ; Diebold, Ulrike ; Blaha, Peter ; Parkinson, Gareth S. Atomic-scale structure of the Hematite α-Fe2O3(1-102) surfacePräsentation Presentation2018
105Ruh, Thomas Simulating solids with WIEN2kPräsentation Presentation2018
106Tröster, Andreas ; Moritz, Clemens ; Dellago, C Interplay of fast and slow degrees of freedom in the disk to slab transitionPräsentation Presentation2018
107Ruh, Thomas Optimizing the Performance of WIEN2kPräsentation Presentation2018
108Bichler, Magdalena The (012) Surface of Hematite and their Interactions with WaterPräsentation Presentation2018
109Bichler, Magdalena ; Kraushofer, Florian ; Zdenek, Jakub ; Parkinson, Gareth S. ; Blaha, Peter The (O12) surfaces of hematite and their interactions with water - a DFT studyPräsentation Presentation2018
110Madsen, Georg Phonon superscatterersPräsentation Presentation2018
111Madsen, Georg Point defects. Carrier control and phonon scatteringPräsentation Presentation2018
112Madsen, Georg Thermal Transport in Defected MaterialsPräsentation Presentation2018
113Blaha, Peter Density Functional TheoryPräsentation Presentation2018
114Kalantari, Leila Water adsorption on CuOₓ and NiOₓ clusters attached to anatasePräsentation Presentation2018
115Arrigoni, Marco ; Carrete, Jesus ; Mingo, Natalio ; Madsen, Georg Role of force-constant disorder in the lattice thermal conductivity of semiconductor alloys: a first-principles studyPräsentation Presentation2018
116Schwarz, Karlheinz Density Functional Theory and the concepts of the APW methodPräsentation Presentation2018
117Blaha, Peter An Overview on WIEN2kPräsentation Presentation2018
118Doumont, Jan Limitations of the LDA-1/2Technique for Calculating Band Gaps in DFTPräsentation Presentation2018
119Blaha, Peter Calculations of NMR parameter in insulating and metallic solidsPräsentation Presentation2018
120Ruh, Thomas ; Lejaeghere, Kurt ; Cottenier, Stefaan ; Blaha, Peter The Delta Project - toward a precision benchmark set for solid state DFTPräsentation Presentation2018