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| | Preview | Author(s) | Title | Type | Issue Date |
| 61 | | Alfke, Jan L. ; Müller, Andreas ; Clark, Adam H. ; Cervellino, Antonio ; Plodinec, Milivoj ; Comas-Vives, Aleix ; Copéret, Christophe ; Safonova, Olga V. | BCC-Cu nanoparticles: from a transient to a stable allotrope by tuning size and reaction conditions | Article Artikel    | 21-Oct-2022 |
| 62 | | Podewitz, Maren | Building better models for computational catalysis: improving accuracy beyond electronic structure theory | Presentation Vortrag | 19-Oct-2022 |
| 63 | | Eder, Tobias ; Buß, Florenz ; Wilm, Lukas F. B. ; Seidl, Michael ; Podewitz, Maren ; Dielmann, Fabian | Oxidative Fluorination of Selenium and Tellurium Compounds using a Thermally Stable Phosphonium SF₅ - Salt Accessible from SF₆ | Article Artikel | 17-Oct-2022 |
| 64 | | Doumont, Jan ; Tran, Fabien ; Blaha, Peter | Erratum: Implementation of self-consistent MGGA functionals in augmented plane wave based methods (Phys. Rev. B (2022) 105 (195138) DOI: 10.1103/PhysRevB.105.195138) | Article Artikel | 15-Oct-2022 |
| 65 | | 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 |
| 66 | | 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 |
| 67 | | Podewitz, Maren | Building Better Models to Uncover The Reaction Dynamics of A Supramolecular Cu-calix[8]arene Catalyst with QM/MM MD | Presentation Vortrag | 20-Sep-2022 |
| 68 | | Heid, Esther Carina | Advancing the computer-aided prediction of chemical reactions via cheminformatics | Presentation Vortrag | 17-Sep-2022 |
| 69 | | Madsen, Georg Kent Hellerup | Transferability of neural-network force fields for evolutionary structure searches | Presentation Vortrag | 15-Sep-2022 |
| 70 | | Mähr, Martin ; Talmazan, Radu Alexandru ; Podewitz, Maren | Dissociation Reactions and Their Transition States: A Descriptor Based Approach to Estimate the Dissociation Barrier | Presentation Vortrag | 15-Sep-2022 |
| 71 | | Podewitz, Maren | Predicting Reactivity and Selectivity in Complex Systems - Improving Accuracy Beyond Electronic Structure Theory | Presentation Vortrag | 10-Sep-2022 |
| 72 | | Comas-Vives, Aleix | Si-Si Hydrogenolysis and C-C Coupling Rationalized by Theory | Presentation Vortrag | 8-Sep-2022 |
| 73 | | Kovács, Péter ; Tran, Fabien ; Blaha, Peter ; Madsen, Georg K H | What is the optimal mGGA exchange functional for solids? | Article Artikel | 2-Sep-2022 |
| 74 | | Ghosh, Arghya ; Jana, Subrata ; Niranjan, Manish K. ; Tran, Fabien ; Wimberger, David ; Blaha, Peter ; Constantin, Lucian A. ; Samal, Prasanjit | Correct and Accurate Polymorphic Energy Ordering of Transition-Metal Monoxides Obtained from Semilocal and Onsite-Hybrid Exchange-Correlation Approximations | Article Artikel | 1-Sep-2022 |
| 75 | | Comas-Vives, Aleix | Rethinking the Active Site Concept in Computational Heterogeneous Catalysis | Presentation Vortrag | 1-Sep-2022 |
| 76 | | Comas-Vives, Aleix | Ab Initio Molecular Dynamics | Presentation Vortrag | Sep-2022 |
| 77 | | 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 |
| 78 | | Kovacs, Peter ; Tran, Fabien ; Blaha, Peter ; Madsen, Georg Kent Hellerup | What is the optimal mGGA exchange functional for solids? | Inproceedings Konferenzbeitrag | 23-Aug-2022 |
| 79 | | Buchner, Florian ; Wanzenböck, Ralf ; Carrete Montana, Jesús ; Madsen, Georg Kent Hellerup | Adatom geometries for single atom catalysis on hematite predicted by an evolutionary strategy | Inproceedings Konferenzbeitrag | 23-Aug-2022 |
| 80 | | Unglert, Nico ; Madsen, Georg Kent Hellerup | Combining Neural-Network Force Fields with Nested Sampling - Thermodynamics of Materials | Inproceedings Konferenzbeitrag | 23-Aug-2022 |
