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| | Preview | Author(s) | Title | Type | Issue Date |
| 1 |  | Wanzenböck, Ralf ; Buchner, Florian ; Kovács, Péter ; Madsen, Georg Kent Hellerup ; Carrete, Jesús | Clinamen2: Functional-style evolutionary optimization in Python for atomistic structure searches | Article Artikel    | Apr-2024 |
| 2 | | Kovács, Péter ; Blaha, Peter ; Madsen, Georg K H | Origin of the success of mGGAs for bandgaps | Article Artikel | 29-Dec-2023 |
| 3 |  | Heid, Esther ; Probst, Daniel ; Green, William H ; Madsen, Georg Kent Hellerup | EnzymeMap: curation, validation and data-driven prediction of enzymatic reactions | Article Artikel | 28-Dec-2023 |
| 4 | | Heid, Esther ; Greenman, Kevin P ; Chung, Yunsie ; Li, Shih-Cheng ; Graff, David E ; Vermeire, Florence ; Wu, Haoyang ; Green, William H ; McGill, Charles J | Chemprop: A Machine Learning Package for Chemical Property Prediction | Article Artikel | 26-Dec-2023 |
| 5 | | Unglert, Nico ; Carrete, Jesús ; Pártay, Livia B. ; Madsen, Georg K.H. | Neural-network force field backed nested sampling: Study of the silicon 𝑝-𝑇 phase diagram | Article Artikel | 20-Dec-2023 |
| 6 | | Wittwer, Benjamin ; Leitner, Daniel ; Neururer, Florian Rochus ; Schoch, Roland ; Seidl, Michael ; Pecak, Jan ; Podewitz, Maren ; Hohloch, Stephan | Scrutinizing the Redox Chemistry of Group 10 Complexes Supported by a Redox-Active bis-Phenolate Mesoionic Carbene | Article Artikel | 13-Dec-2023 |
| 7 | | Usuga, A. F. ; Praveen, C. S. ; Comas-Vives, A. | Local descriptors-based machine learning model refined by cluster analysis for accurately predicting adsorption energies on bimetallic alloys | Article Artikel | 4-Dec-2023 |
| 8 | | 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 |
| 9 | | Díaz López, Estefanía ; Comas-Vives, Aleix | CO₂ activation dominating the dry reforming of methane catalyzed by Rh(111) based on multiscale modelling | Article Artikel | 15-Nov-2023 |
| 10 | | Bosoni, Emanuele ; Beal, Louis ; Bercx, Marnik ; Blaha, Peter ; Blügel, Stefan ; Bröder, Jens ; Callsen, Martin ; Cottenier, Stefaan ; Degomme, Augustin ; Dikan, Vladimir ; Eimre, Kristjan ; Flage-Larsen, Espen ; Fornari, Marco ; Garcia, Alberto ; Genovese, Luigi ; Giantomassi, Matteo ; Huber, Sebastiaan P. ; Janssen, Henning ; Kastlunger, Georg ; Krack, Matthias ; Kresse, Georg ; Kühne, Thomas D. ; Lejaeghere, Kurt ; Madsen, Georg Kent Hellerup ; Marsman, Martijn ; Marzari, Nicola ; Michalicek, Gregor ; Mirhosseini, Hossein ; Müller, Tiziano M. A. ; Petretto, Guido ; Pickard, Chris J. ; Poncé, Samuel ; Rignanese, Gian-Marco ; Rubel, Oleg ; Ruh, Thomas ; Sluydts, Michael ; Vanpoucke, Danny E. P. ; Vijay, Sudarshan ; Wolloch, Michael ; Wortmann, Daniel ; Yakutovich, Aliaksandr V. ; Yu, Jusong ; Zadoks, Austin ; Zhu, Bonan ; Pizzi, Giovanni | How to verify the precision of density-functional-theory implementations via reproducible and universal workflows | Article Artikel | 14-Nov-2023 |
| 11 | | Podewitz, Maren | Modelling Solution Chemistry | Presentation Vortrag | 6-Nov-2023 |
| 12 | | Käfer, Matthias ; Eder, Wolfgang ; Pecak, Jan ; Stöger, Berthold ; Pignitter, Marc ; Veiros, Luis F ; Kirchner, Karl | Cr(II) and Cr(III) NCN pincer complexes: synthesis, structure, and catalytic reactivity | Article Artikel | 10-Oct-2023 |
| 13 | | 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 |
| 14 | | Schörghuber, Johannes ; Carrete Montana, Jesús ; Madsen, Georg Kent Hellerup | Electron‐Passing Neural Networks | Inproceedings Konferenzbeitrag | 24-Sep-2023 |
| 15 |  | Chen, Jia-Li ; Blaha, Peter ; Kaltsoyannis, Nikolas | DFT + U simulation of the X-ray absorption near-edge structure of bulk UO₂ and PuO₂ | Article Artikel | 14-Sep-2023 |
| 16 | | Talmazan, Radu Alexandru ; Podewitz, Maren | Tackling Dynamics and Solvation in Catalysis | Inproceedings Konferenzbeitrag | 12-Sep-2023 |
| 17 |  | Talmazan, Radu Alexandru ; Podewitz, Maren | PyConSolv: A Python Package for Conformer Generation of (Metal-Containing) Systems in Explicit Solvent | Article Artikel | 11-Sep-2023 |
| 18 | | Heid, Esther Carina | Deep learning of reaction properties via graph-convolutional neural nets | Presentation Vortrag | 6-Sep-2023 |
| 19 | | Talmazan, Radu Alexandru ; Podewitz, Maren | Tackling Dynamics and Solvation in Transition-Metal Catalysis | Inproceedings Konferenzbeitrag | 4-Sep-2023 |
| 20 | | Mähr, Martin ; Talmazan, Radu Alexandru ; Podewitz, Maren | Localizing Transition-States of Diffusion Controlled Reactions – Application to Inorganic Complexes | Inproceedings Konferenzbeitrag | Sep-2023 |
