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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 | | 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 |
| 5 | | 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 |
| 6 | | 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 |
| 7 | | Wanzenböck, Ralf ; Buchner, Florian ; Carrete Montana, Jesús ; Madsen, Georg Kent Hellerup | Accelerated Search for Surface Reconstructions | Presentation Vortrag | Sep-2023 |
| 8 |  | Wolf, Maximilian ; Madsen, Georg K. H. ; Dimopoulos, Theodoros | Accelerated screening of Cu–Ga–Fe oxide semiconductors by combinatorial spray deposition and high-throughput analysis | Article Artikel | 21-Jun-2023 |
| 9 |  | Bichelmaier, Sebastian ; Carrete, Jesús ; Madsen, Georg K. H. | Evaluating the efficiency of power‐series expansions as model potentials for finite‐temperature atomistic calculations | Article Artikel | 5-Jun-2023 |
| 10 |  | Carrete, Jesús ; Montes-Campos, Hadrián ; Wanzenböck, Ralf ; Heid, Esther ; Madsen, Georg K H | Deep ensembles vs committees for uncertainty estimation in neural-network force fields: Comparison and application to active learning | Article Artikel | 28-May-2023 |
| 11 | | Bichelmaier, Sebastian ; Carrete, Jesús ; Wanzenböck, Ralf ; Buchner, Florian ; Madsen, Georg K. H. | Neural-network-backed effective harmonic potential study of the ambient pressure phases of hafnia | Article Artikel | 17-May-2023 |
| 12 | | 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 |
| 13 | | 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 |
| 14 | | Madsen, Georg Kent Hellerup | Exploring the Potential Energy Surface to Describe Phonon-Defect Scattering | Presentation Vortrag | 29-Nov-2022 |
| 15 | | Dongre, Bonny ; Carrete, Jesús ; Mingo, Natalio ; Madsen, Georg K. H. | Thermal conductivity of group-III phosphides: The special case of GaP | Article Artikel | 15-Nov-2022 |
| 16 | | Wanzenböck, Ralf ; Arrigoni, Marco ; Bichelmaier, Sebastian ; Buchner, Florian ; Carrete, Jesús ; Madsen, Georg K H | Neural-network-backed evolutionary search for SrTiO₃(110) surface reconstructions | Article Artikel | 1-Oct-2022 |
| 17 | | Bichelmaier, Sebastian ; Carrete, Jesús ; Nelhiebel, Michael ; Madsen, Georg K. H. | Accurate First-Principles Treatment of the High-Temperature Cubic Phase of Hafnia | Article Artikel | Oct-2022 |
| 18 | | Madsen, Georg Kent Hellerup | Transferability of neural-network force fields for evolutionary structure searches | Presentation Vortrag | 15-Sep-2022 |
| 19 | | Kovács, Péter ; Tran, Fabien ; Blaha, Peter ; Madsen, Georg K H | What is the optimal mGGA exchange functional for solids? | Article Artikel | 2-Sep-2022 |
| 20 | | 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 |
