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| | Preview | Author(s) | Title | Type | Issue Date |
| 1 | | Dypvik Sødahl, Elin ; Carrete, Jesús ; Madsen, Georg K. H. ; Berland, Kristian | Dynamical Disorder in the Mesophase Ferroelectric HdabcoClO₄: A Machine-Learned Force Field Study | Article Artikel  | 9-Jan-2025 |
| 2 |  | Vidal-López, Anna ; Díaz López, Estefanía ; Comas-Vives, Aleix | Enhanced catalytic performance of single-atom Cu on Mo₂C toward CO₂/CO hydrogenation to methanol: a first-principles study | Article Artikel   | 7-Dec-2024 |
| 3 |  | Morales-García, Ángel ; Gouveia, José ; Vidal-López, Anna ; Comas-Vives, Aleix ; Viñes, Francesc ; Gomes, José ; Illas, Francesc | MXene termination and stacking bias on the reverse water gas shift reaction catalysis | Article Artikel | 1-Dec-2024 |
| 4 |  | Dinu, Dennis Florian ; Önen, Kemal ; Schlagin, Jonas ; Podewitz, Maren ; Grothe, Hinrich ; Loerting, Thomas ; Liedl, Klaus R. | How Vibrational Notations Can Spoil Infrared Spectroscopy: A Case Study on Isolated Methanol | Article Artikel | 27-Nov-2024 |
| 5 | | Bichelmaier, Sebastian ; Carrete, Jesús ; Madsen, Georg K. H. | Neural network enabled molecular dynamics study of HfO₂ phase transitions | Article Artikel | 7-Nov-2024 |
| 6 | | Comas Vives, Aleix | Nature of active sites in CO2 hydrogenation catalysts | Presentation Vortrag | 23-Oct-2024 |
| 7 | | Podewitz, Maren | Towards Predictive and Operando Computational Catalysis – Examples from Transition-Metal Catalysis | Presentation Vortrag | 11-Oct-2024 |
| 8 | | Podewitz, Maren | From data to chemistry: machine learning reveals reaction coordinates and causality in supramolecular transition-metal catalysis | Presentation Vortrag | 8-Oct-2024 |
| 9 |  | Wanzenböck, Ralf ; Heid, Esther Carina ; Riva, Michele ; Franceschi, Giada ; Imre, Alexander Michael ; Carrete, Jesús ; Diebold, Ulrike ; Madsen, Georg Kent Hellerup | Exploring inhomogeneous surfaces: Ti-rich SrTiO₃(110) reconstructions via active learning | Article Artikel | 1-Oct-2024 |
| 10 |  | Rafsanjani-Abbasi, Ali ; Buchner, Florian ; Lewis, Faith Julia ; Puntscher, Lena ; Kraushofer, Florian ; Sombut, Panukorn ; Eder, Moritz Maximilian Joachim ; Pavelec, Jiri ; Rheinfrank, Erik Hermann ; Franceschi, Giada ; Birschitzky, Viktor ; Riva, Michele ; Franchini, Cesare ; Schmid, Michael ; Diebold, Ulrike ; Meier, Matthias ; Madsen, Georg Kent Hellerup ; Parkinson, Gareth | Digging its own site: linear coordination stabilizes a Pt₁/Fe₂O₃ single-atom catalyst | Article Artikel | 1-Oct-2024 |
| 11 | | Buchner, Florian ; Schörghuber, Johannes ; Unglert, Nico ; Carrete Montana, Jesús ; Madsen, Georg Kent Hellerup | msmJAX: Fast Electrostatics in Python with the Multilevel Summation Method | Presentation Vortrag | 25-Sep-2024 |
| 12 | | Unglert, Nico ; Livia B. Partay ; Madsen, Georg Kent Hellerup | Boosting nested sampling with replica-exchange | Presentation Vortrag | 25-Sep-2024 |
| 13 | | Heid, Esther Carina | We Don’t Need a Machine for Being Confused: On the Correlation of Error and Uncertainty | Presentation Vortrag | 23-Sep-2024 |
| 14 |  | Kovács, Péter ; Heid, Esther ; De Landsheere, Jasper ; Madsen, Georg K H | LoGAN: local generative adversarial network for novel structure prediction | Article Artikel | 23-Sep-2024 |
| 15 | | Heid, Esther Carina | Machine Learning in Chemistry | Presentation Vortrag | 12-Sep-2024 |
| 16 | | Heid, Esther Carina ; Schörghuber, Johannes ; Wanzenböck, Ralf ; Madsen, Georg Kent Hellerup | Spatially Resolved Uncertainties for Machine Learning Potentials | Article Artikel | 26-Aug-2024 |
| 17 | | Podewitz, Maren | From Data to Chemistry: Machine Learning Reveals Reaction Coordinates in Supramolecular Transition-Metal Catalysis | Presentation Vortrag | 20-Aug-2024 |
| 18 |  | Reicht, Lukas ; Legenstein, Lukas ; Wieser, Sandro ; Zojer, Egbert | Designing Accurate Moment Tensor Potentials for Phonon-Related Properties of Crystalline Polymers | Article Artikel | 6-Aug-2024 |
| 19 | | Magenheim, Lukas Bernhard ; Podewitz, Maren ; Talmazan, Radu Alexandru | Quantum Chemical Microsolvation with Automated Free Energy Based Solvent Placement | Presentation Vortrag | Aug-2024 |
| 20 | | Talmazan, Radu Alexandru ; Podewitz, Maren | From Data to Chemistry: Revealing Causality and Reaction Coordinates through interpretable Machine Learning in Supramolecular Transition Metal Catalysis | Presentation Vortrag | 23-Jul-2024 |
