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| | Preview | Author(s) | Title | Type | Issue Date |
| 61 | | Raya-Moreno, Martí ; Cartoixà, Xavier ; Carrete, Jesús | BTE-Barna: An extension of almaBTE for thermal simulation of devices based on 2D materials | Article Artikel  | Dec-2022 |
| 62 | | Madsen, Georg Kent Hellerup | Exploring the Potential Energy Surface to Describe Phonon-Defect Scattering | Presentation Vortrag | 29-Nov-2022 |
| 63 | | Wanzenböck, Ralf | Machine Learning backed Evolutionary Search: Atomic Structure in Surface Reconstructions | Presentation Vortrag | 29-Nov-2022 |
| 64 | | Podewitz, Maren | Building Better Models To Improve the Accuracy of Computational Catalysis beyond Electronic Structure Theory | Presentation Vortrag | 23-Nov-2022 |
| 65 | | 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 |
| 66 | | Talmazan, Radu A. ; Refugio Monroy, J. ; del Rio Portilla, Federico ; Castillo, Ivan ; Podewitz, Maren | Encapsulation Enhances the Catalytic Activity of C‐N Coupling: Reaction Mechanism of a Cu(I)/Calix[8]arene Supramolecular Catalyst | Article Artikel | 21-Oct-2022 |
| 67 |  | Alfke, Jan L. ; Mueller 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 |
| 68 | | Podewitz, Maren | Building better models for computational catalysis: improving accuracy beyond electronic structure theory | Presentation Vortrag | 19-Oct-2022 |
| 69 | | 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 |
| 70 | | 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 |
| 71 | | 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 |
| 72 | | 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 |
| 73 | | 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 |
| 74 | | Heid, Esther Carina | Advancing the computer-aided prediction of chemical reactions via cheminformatics | Presentation Vortrag | 17-Sep-2022 |
| 75 | | Madsen, Georg Kent Hellerup | Transferability of neural-network force fields for evolutionary structure searches | Presentation Vortrag | 15-Sep-2022 |
| 76 | | 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 |
| 77 | | Podewitz, Maren | Predicting Reactivity and Selectivity in Complex Systems - Improving Accuracy Beyond Electronic Structure Theory | Presentation Vortrag | 10-Sep-2022 |
| 78 | | Comas-Vives, Aleix | Si-Si Hydrogenolysis and C-C Coupling Rationalized by Theory | Presentation Vortrag | 8-Sep-2022 |
| 79 | | Kovács, Péter ; Tran, Fabien ; Blaha, Peter ; Madsen, Georg K H | What is the optimal mGGA exchange functional for solids? | Article Artikel | 2-Sep-2022 |
| 80 | | 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 |
