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| | Preview | Author(s) | Title | Type | Issue Date |
| 81 | | Podewitz, Maren | Predicting Reactivity and Selectivity in Complex Systems - Improving Accuracy Beyond Electronic Structure Theory | Presentation Vortrag | 11-Aug-2022 |
| 82 | | 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 |
| 83 | | 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 |
| 84 | | Carrete Montana, Jesús | Hands-on course on neural-network atomistic models | Presentation Vortrag | 26-Jul-2022 |
| 85 | | Podewitz, Maren | Towards Predictive and Operando Computational Catalysis | Presentation Vortrag | 19-Jul-2022 |
| 86 | | Bichelmaier, Sebastian | Efficient parametrizations of potential energy surfaces in Python | Presentation Vortrag | 13-Jul-2022 |
| 87 | | 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 |
| 88 | | Podewitz, Maren | Conformational sampling of transition-metal catalysts – no one fits all | Presentation Vortrag | 5-Jul-2022 |
| 89 | | 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 |
| 90 | | 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 |
| 91 | | Heid, Esther Carina | Scoring of shape and ESP similarity | Presentation Vortrag | 23-Jun-2022 |
| 92 | | Comas-Vives, Aleix | Static vs. dynamic approach in computational heterogeneous catalysis: Revisiting the active site concept | Presentation Vortrag | 22-Jun-2022 |
| 93 | | Jia, Tiantian ; Carrete, Jesús ; Madsen, Georg Kent Hellerup ; Zhang, Yongsheng ; Wei, Suhuai | Chemical trends in the high thermoelectric performance of the pyrite-type dichalcogenides ZnS₂, CdS₂, and CdSe₂ | Article Artikel | 15-Jun-2022 |
| 94 | | Heid, Esther Carina | Finding patterns in the substrate ranges of biocatalysts: From heuristics to machine learning | Presentation Vortrag | 1-Jun-2022 |
| 95 | | Sankaranarayanan, Karthik ; Heid, Esther ; Coley, Connor W ; Verma, Deeptak ; Green, William H ; Jensen, Klavs F | Similarity based enzymatic retrosynthesis | Article Artikel | 28-May-2022 |
| 96 | | Carrete Montana, Jesús | Using machine-learning models to accelerate interatomic-force-constant calculations | Presentation Vortrag | 12-May-2022 |
| 97 | | Bichelmaier, Sebastian ; Carrete Montana, Jesús ; Madsen, Georg Kent Hellerup | Study of HfO₂ Phases Using Machine Learning Potentials | Presentation Vortrag | 12-May-2022 |
| 98 | | Heid, Esther Carina | Machine learning and heuristics for predicting chemical reactions | Presentation Vortrag | May-2022 |
| 99 | | Podewitz, Maren ; Wang, Yin ; Gkeka, Paraskevi ; Cournia, Zoe ; von Grafenstein, Susanne ; Liedl, Klaus R. ; Cournia, Zoe | Correction to "Phase Diagram of a Stratum Corneum Lipid Mixture" | Article Artikel | 28-Apr-2022 |
| 100 | | Heid, Esther Carina | Improving machine learning models of chemical systems via cheminformatics | Presentation Vortrag | 26-Apr-2022 |
