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| | Preview | Author(s) | Title | Type | Issue Date |
| 81 | | Comas-Vives, Aleix | Rethinking the Active Site Concept in Computational Heterogeneous Catalysis | Presentation Vortrag | 1-Sep-2022 |
| 82 | | Comas-Vives, Aleix | Ab Initio Molecular Dynamics | Presentation Vortrag | Sep-2022 |
| 83 | | Pan, Lijun ; Wang, Zhao ; Carrete Montana, Jesús ; Madsen, Georg Kent Hellerup | Thermoelectric properties of the Janus PtSTe monolayer compared with its parent structures | Inproceedings Konferenzbeitrag | 24-Aug-2022 |
| 84 | | Kovacs, Peter ; Tran, Fabien ; Blaha, Peter ; Madsen, Georg Kent Hellerup | What is the optimal mGGA exchange functional for solids? | Inproceedings Konferenzbeitrag | 23-Aug-2022 |
| 85 | | Buchner, Florian ; Wanzenböck, Ralf ; Carrete Montana, Jesús ; Madsen, Georg Kent Hellerup | Adatom geometries for single atom catalysis on hematite predicted by an evolutionary strategy | Inproceedings Konferenzbeitrag | 23-Aug-2022 |
| 86 | | Madsen, Georg Kent Hellerup ; Bichelmaier, Sebastian ; Carrete Montana, Jesús | Combining effective harmonic potentials and a neural-network force field for the high-temperature HfO2 phase diagram | Inproceedings Konferenzbeitrag | 23-Aug-2022 |
| 87 | | Unglert, Nico ; Madsen, Georg Kent Hellerup | Combining Neural-Network Force Fields with Nested Sampling - Thermodynamics of Materials | Inproceedings Konferenzbeitrag | 23-Aug-2022 |
| 88 | | Podewitz, Maren | Predicting Reactivity and Selectivity in Complex Systems - Improving Accuracy Beyond Electronic Structure Theory | Presentation Vortrag | 11-Aug-2022 |
| 89 | | Pan, Lijun ; Wang, Zhao ; Carrete, Jesús ; Madsen, Georg Kent Hellerup | Thermoelectric properties of the Janus PtSTe monolayer compared with its parent structures | Article Artikel  | 1-Aug-2022 |
| 90 | | Talmazan, Radu Alexandru ; Hofer, Thomas ; Castillo, Ivan ; Podewitz, Maren | Evolving your model: A QM/MM/MD Study on C-N Coupling under Confinement | Presentation Vortrag | Aug-2022 |
| 91 | | Carrete Montana, Jesús | Hands-on course on neural-network atomistic models | Presentation Vortrag | 26-Jul-2022 |
| 92 | | Podewitz, Maren | Towards Predictive and Operando Computational Catalysis | Presentation Vortrag | 19-Jul-2022 |
| 93 | | Bichelmaier, Sebastian | Efficient parametrizations of potential energy surfaces in Python | Presentation Vortrag | 13-Jul-2022 |
| 94 | | Comas Vives, Aleix | Modelling the Dynamics of Heterogeneous Catalysts: Challenges and Opportunities | Presentation Vortrag | 12-Jul-2022 |
| 95 | | Szabadi, András ; Honegger, Philipp ; Schöfbeck, Flora ; Sappl, Marion ; Heid, Esther ; Steinhauser, Othmar ; Schröder, Christian | Collectivity in ionic liquids: a temperature dependent, polarizable molecular dynamics study | Article Artikel | 6-Jul-2022 |
| 96 | | Podewitz, Maren | Conformational sampling of transition-metal catalysts – no one fits all | Presentation Vortrag | 5-Jul-2022 |
| 97 | | Talmazan, Radu Alexandru ; Castillo, Ivan ; Hofer, Thomas ; Podewitz, Maren | QM/MM MD operando catalysis: dynamics of C-N coupling with a Cu calix[8]arene supramolecular catalyst | Presentation Vortrag | 5-Jul-2022 |
| 98 | | Raya-Moreno, Martí ; Carrete, Jesús ; Cartoixà, Xavier | Hydrodynamic signatures in thermal transport in devices based on two-dimensional materials: An ab initio study | Article Artikel | 1-Jul-2022 |
| 99 | | Heid, Esther Carina | Scoring of shape and ESP similarity | Presentation Vortrag | 23-Jun-2022 |
| 100 | | Comas-Vives, Aleix | Static vs. dynamic approach in computational heterogeneous catalysis: Revisiting the active site concept | Presentation Vortrag | 22-Jun-2022 |
