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| | Preview | Author(s) | Title | Type | Issue Date |
| 121 | | Blaha, Peter | Density-functional theory approaches to XAS in solids | Book Contribution Buchbeitrag | 2022 |
| 122 | | Talmazan, Radu A. ; Refugio Monroy, J. ; del Río‐Portilla, Federico ; Castillo, Ivan ; Podewitz, Maren | Cover Feature: Encapsulation Enhances the Catalytic Activity of C‐N Coupling: Reaction Mechanism of a Cu(I)/Calix[8]arene Supramolecular Catalyst (ChemCatChem 20/2022) | Article Artikel | 2022 |
| 123 | | Podewitz, M. | Towards predictive computational catalysis – a case study of olefin metathesis with Mo imido alkylidene N-heterocyclic carbene catalysts | Book Contribution Buchbeitrag | 2022 |
| 124 | | Dinu, Dennis F. ; Bartl, Pit ; Quoika, Patrick K. ; Podewitz, Maren ; Liedl, Klaus R. ; Grothe, Hinrich ; Loerting, Thomas | Increase of Radiative Forcing through Midinfrared Absorption by Stable CO2 Dimers? | Artikel Article  | 2022 |
| 125 | | Doumont, Jan ; Tran, Fabien ; Blaha, Peter | Implementation of self-consistent MGGA functionals in augmented plane wave based methods | Artikel Article | 2022 |
| 126 | | Podewitz, Maren | Trendbericht Theoretische Chemie 2/2: Mit dem Computer zu effizienteren Katalysatoren | Article Artikel | 1-Nov-2021 |
| 127 | | Zhou, 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 Hydrocarbons | Artikel Article | 26-Oct-2021 |
| 128 | | Al‐Sayed, Emir ; Nandan, Sreejith P. ; Tanuhadi, Elias ; Giester, Gerald ; Arrigoni, Marco ; Madsen, Georg Kent Hellerup ; Cherevan, Alexey ; Eder, Dominik ; Rompel, Annette | Cover Feature: Phosphate‐Templated Encapsulation of a {CoII₄O₄} Cubane in Germanotungstates as Carbon‐Free Homogeneous Water Oxidation Photocatalysts (12/2021) | Article Artikel | 2-Jun-2021 |
| 129 | | Frerichs, Joop E. ; Koppe, Jonas ; Engelbert, Simon ; Heletta, Lukas ; Brunklaus, Gunther ; Winter, Martin ; Madsen, Georg Kent Hellerup ; 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 Calculations | Artikel Article | 25-May-2021 |
| 130 | | Ruh, Thomas ; Lindenthal, Lorenz ; Rameshan, Raffael ; Schrenk, Florian ; Blaha, Peter ; Föttinger, Karin ; Rameshan, Christoph | DFT Investigations of the effect of doping on CaMnO3 | Präsentation Presentation | 2021 |
| 131 | | Belbase, Kamal ; Tröster, Andreas ; Blaha, Peter | Stress tensor in the linearized augmented plane wave method | Artikel Article | 2021 |
| 132 | | Arrigoni, Marco ; Madsen, Georg K.H. | Spinney: Post-processing of first-principles calculations of point defects in semiconductors with Python | Artikel Article | 2021 |
| 133 | | Fava, 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 compounds | Artikel Article | 2021 |
| 134 | | Arrigoni, Marco ; Madsen, Georg K. H. | Evolutionary computing and machine learning for discovering of low-energy defect configurations | Artikel Article | 2021 |
| 135 | | Fava, 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 study | Artikel Article | 2021 |
| 136 | | Lizion, J. ; Piarristeguy, A. ; Laskowski, R. ; Blaha, P. ; Escalier, R. ; Ménétrier, M. ; Pradel, A. ; Silly, G. | ¹²⁵Te NMR for structural investigations in phase change materials: Optimization of experimental conditions coupled to NMR shift prediction | Artikel Article | 2021 |
| 137 | | Al-Sayed, Emir ; Nandan, Sreejith P. ; Tanuhadi, Elias ; Giester, Gerald ; Arrigoni, Marco ; Madsen, Georg ; Cherevan, Alexey ; Eder, Dominik ; Rompel, Annette | Phosphate‐Templated Encapsulation of a {CoII4O4} Cubane in Germanotungstates as Carbon‐Free Homogeneous Water Oxidation Photocatalysts | Artikel Article | 2021 |
| 138 | | Murphy-Armando, F. ; Brehm, M. ; Steindl, P. ; Lusk, M. T. ; Fromherz, T. ; Schwarz, K. ; Blaha, P. | Light emission from direct band gap germanium containing split-interstitial defects | Artikel Article | 2021 |
| 139 | | Weber, Stefan ; Glavic, Manuel ; Stöger, Berthold ; Pittenauer, Ernst ; Podewitz, Maren ; Veiros, Luis F. ; Kirchner, Karl | Manganese-Catalyzed Dehydrogenative Silylation of Alkenes Following two Parallel Inner-Sphere Pathways | Artikel Article | 2021 |
| 140 | | Schubert, 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 evolution | Artikel Article | 2021 |
