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| | Preview | Author(s) | Title | Type | Issue Date |
| 1 | | Siebenhofer, Matthäus ; Nenning, Andreas ; Kubicek, Markus ; Blaha, Peter ; Fleig, Jürgen | Engineering Surface Dipoles on Mixed Conducting Oxides with Ultra-Thin Oxide Decoration Layers | Presentation Vortrag | 29-Nov-2023 |
| 2 | | Podewitz, Maren | Modelling Solution Chemistry | Presentation Vortrag | 6-Nov-2023 |
| 3 | | Heid, Esther Carina ; McGill, Charles ; Vermeire, Florence ; Green, William H ; Madsen, Georg Kent Hellerup | Errors and Uncertainty in Machine Learning Models | Presentation Vortrag | 25-Sep-2023 |
| 4 | | Heid, Esther Carina | Deep learning of reaction properties via graph-convolutional neural nets | Presentation Vortrag | 6-Sep-2023 |
| 5 | | Steinöcker, Mariella ; Talmazan, Radu Alexandru ; Podewitz, Maren | Transition-Metal Conformers in Implicit and Explicit Solvent | Presentation Vortrag | Sep-2023 |
| 6 | | Wanzenböck, Ralf ; Buchner, Florian ; Carrete Montana, Jesús ; Madsen, Georg Kent Hellerup | Accelerated Search for Surface Reconstructions | Presentation Vortrag | Sep-2023 |
| 7 | | Podewitz, Maren | Reaction dynamics of C-N coupling mediated by a supramolecular Cu(I)/calix[8]arene catalyst | Presentation Vortrag | 15-Aug-2023 |
| 8 | | Pecak, Jan | Keep it singlet - In silico design of manganese catalysts for olefin metathesis | Presentation Vortrag | 2-Aug-2023 |
| 9 | | Mähr, Martin | Rigorous determination of reaction barriers in diffusion-controlled dissociations | Presentation Vortrag | 1-Aug-2023 |
| 10 | | Magenheim, Lukas Bernhard | Microsolvation with arbitrary solvents | Presentation Vortrag | 1-Aug-2023 |
| 11 | | Talmazan, Radu Alexandru | Beyond the static model: tackling dynamics in catalysis | Presentation Vortrag | 1-Aug-2023 |
| 12 | | Podewitz, Maren | An Automated Approach to Quantum Chemical Microsolvation | Presentation Vortrag | 4-Jul-2023 |
| 13 | | Kontoupi, Evgenia ; Barrios, Alan J. ; Chen, Zixuan ; Müller, Christoph R. ; Ordomsky, Vitaly ; Comas Vives, Aleix ; Fedorov, Alexey | Low Oxygen Surface Coverage Drives the Activity of Two-Dimensional Molybdenum Carbide in the Fischer-Tropsch Synthesis (FTS) | Presentation Vortrag | 21-Jun-2023 |
| 14 | | Siebenhofer, Matthäus ; Riedl, Christoph ; Nenning, Andreas ; Wilson, G. E. ; Kilner, J. A. ; Kubicek, Markus ; Blaha, Peter ; Fleig, Jürgen | Electronic and ionic effects of acidic adsorbates on SOFC cathode surfaces | Presentation Vortrag | 31-May-2023 |
| 15 | | Buchner, Florian ; Wanzenböck, Ralf ; Carrete Montana, Jesús ; Madsen, Georg Kent Hellerup | Predicting platinum adatom geometries on hematite for single-atom catalysis | Presentation Vortrag | 30-Mar-2023 |
| 16 | | Wanzenböck, Ralf | Accelerated Search for Surface Reconstructions through Chemical and Structural Space | Presentation Vortrag | 14-Feb-2023 |
| 17 | | Unglert, Nico ; Carrete Montana, Jesús ; Pártay, Livia B. ; Madsen, Georg Kent Hellerup | Neural-Network-Based Nested Sampling for Efficient Exploration of Configuration Space: A Silicon Case Study | Presentation Vortrag | 12-Feb-2023 |
| 18 | | Talmazan, Radu Alexandru ; Castillo, Ivan ; Hofer, Thomas ; Podewitz, Maren | Evolving towards chemically accurate supramolecular catalyst modelling: A QM/MM/MD study on C-N coupling | Presentation Vortrag | 8-Feb-2023 |
| 19 | | Podewitz, Maren | Building Better Models to Improve the Accuracy of Computational Catalysis beyond Electronic Structure Theory | Presentation Vortrag | 6-Feb-2023 |
| 20 | | Buchner, Florian | The Elusive Fe₂O₃(1-102) 2×1 Reconstruction: New Prediction Strategies | Presentation Vortrag | Feb-2023 |
