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
 

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

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

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Results 1-20 of 856 (Search time: 0.002 seconds).

PreviewAuthors / EditorsTitleTypeIssue Date
1Mueller-2022-Chemical Science-vor.pdf.jpgMüller, Andreas ; Comas-Vives, Aleix ; Copéret, Christophe Ga and Zn increase the oxygen affinity of Cu-based catalysts for the COx hydrogenation according to ab initio atomistic thermodynamicsArticle Artikel 7-Dec-2022
2Talmazan, Radu A. ; Refugio Monroy, J. ; del Rio Portilla, Federico ; Castillo, Ivan ; Podewitz, Maren Encapsulation Enhances the Catalytic Activity of C‐N Coupling: Reaction Mechanism of a Cu(I)/Calix[8]arene Supramolecular CatalystArticle Artikel 21-Oct-2022
3Madsen, Georg Kent Hellerup ; Bichelmaier, Sebastian ; Carrete Montana, Jesús Combining effective harmonic potentials and a neural-network force field for the high-temperature HfO2 phase diagramInproceedings Konferenzbeitrag23-Aug-2022
4Comas Vives, Aleix Modelling the Dynamics of Heterogeneous Catalysts: Challenges and OpportunitiesPresentation Vortrag12-Jul-2022
5Díaz López, Estefanía ; Comas-Vives, Aleix Kinetic Monte Carlo simulations of the dry reforming of methane catalyzed by the Ru (0001) surface based on density functional theory calculationsArticle Artikel 5-May-2022
6Doumont, Jan ; Tran, Fabien ; Blaha, Peter Implementation of self-consistent MGGA functionals in augmented plane wave based methodsArtikel Article 2022
7Blaha, Peter ; Chermette, Henry Dedication: Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th BirthdayArtikel Article 2022
8Rubel, Oleg ; Blaha, Peter Length-Gauge Optical Matrix Elements in WIEN2kArtikel Article 2022
9Saini, Himanshu ; Laurien, Magdalena ; Blaha, Peter ; Rubel, Oleg WloopPHI: A tool for ab initio characterization of Weyl semimetalsArtikel Article 2022
10Schubert, Jasmin ; Kalantari, Leila ; Lechner, Andreas ; Giesriegl, Ariane ; Nandan, Sreejith P. ; Ayala Leiva, Pablo ; Kashiwaya, Shun ; Sauer, Markus ; Foelske-Schmitz, Annette ; Rosén, Johanna ; Blaha, Peter ; Cherevan, Alexey ; Eder, Dominik Elucidating the formation and active state of Cu co-catalysts for photocatalytic hydrogen evolutionPräsentation Presentation2021
11Blaha, Peter DFT as a tool for electronic structure calculations for solidsPräsentation Presentation2021
12Ruh, Thomas ; Lindenthal, Lorenz ; Rameshan, Raffael ; Schrenk, Florian ; Blaha, Peter ; Föttinger, Karin ; Rameshan, Christoph DFT Investigations of the effect of doping on CaMnO3Präsentation Presentation2021
13Zhou, Xiaoqi ; Meng, Zhisen ; Picaud, Sylvain ; Devel, Michel ; Carrete, Jesus ; Madsen, Georg ; Zhou, Yulu ; Wang, Zhao Influence of Onion-like Carbonaceous Particles on the Aggregation Process of HydrocarbonsArtikel Article 2021
14Belbase, Kamal ; Tröster, Andreas ; Blaha, Peter Stress tensor in the linearized augmented plane wave methodArtikel Article 2021
15Arrigoni, Marco ; Madsen, Georg K.H. Spinney: Post-processing of first-principles calculations of point defects in semiconductors with PythonArtikel Article 2021
16Fava, Mauro ; Dongre, Bonny ; Carrete, Jesús ; van Roekeghem, Ambroise ; Madsen, Georg K. H. ; Mingo, Natalio Effects of doping substitutions on the thermal conductivity of half-Heusler compoundsArtikel Article 2021
17Arrigoni, Marco ; Madsen, Georg K. H. Evolutionary computing and machine learning for discovering of low-energy defect configurationsArtikel Article 2021
18Fava, Mauro ; Protik, Nakib Haider ; Li, Chunhua ; Ravichandran, Navaneetha Krishnan ; Carrete, Jesus ; Roekeghem, Ambroise v. ; Madsen, Georg ; Mingo, Natalio ; Broido, David How dopants limit the ultrahigh thermal conductivity of boron arsenide: a first principles studyArtikel Article 2021
19Frerichs, Joop E. ; Koppe, Jonas ; Engelbert, Simon ; Heletta, Lukas ; Brunklaus, Gunther ; Winter, Martin ; Madsen, Georg K. H. ; Hansen, Michael Ryan 119Sn and 7Li Solid-State NMR of the Binary Li-Sn Intermetallics: Structural Fingerprinting and Impact on the Isotropic 119Sn Shift via DFT CalculationsArtikel Article 2021
20Kundu, Ashis ; Yang, Xiaolong ; Ma, Jinlong ; Feng, Tianli ; Carrete, Jesús ; Ruan, Xiulin ; Madsen, Georg K. H. ; Li, Wu Ultrahigh Thermal Conductivity of θ-Phase Tantalum NitrideArtikel Article2021