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| | Preview | Author(s) | Title | Type | Issue Date |
| 1 | | Schörghuber, Johannes ; Carrete Montana, Jesús ; Madsen, Georg Kent Hellerup | Electron‐Passing Neural Networks | Inproceedings Konferenzbeitrag | 24-Sep-2023 |
| 2 | | Talmazan, Radu Alexandru ; Podewitz, Maren | Tackling Dynamics and Solvation in Catalysis | Inproceedings Konferenzbeitrag | 12-Sep-2023 |
| 3 | | Talmazan, Radu Alexandru ; Podewitz, Maren | Tackling Dynamics and Solvation in Transition-Metal Catalysis | Inproceedings Konferenzbeitrag | 4-Sep-2023 |
| 4 | | Mähr, Martin ; Talmazan, Radu Alexandru ; Podewitz, Maren | Localizing Transition-States of Diffusion Controlled Reactions – Application to Inorganic Complexes | Inproceedings Konferenzbeitrag | Sep-2023 |
| 5 | | Podewitz, Maren ; Talmazan, Radu Alexandru ; Castillo, Ivan | Catalysis in Confinement: Reaction Mechanism of C-X Coupling with a Cu-calix[8]arene Catalyst | Inproceedings Konferenzbeitrag | 31-Aug-2023 |
| 6 | | Podewitz, Maren | Towards Predictive and Operando Computational Catalysis – Recent Advancements for Transition-Metal Chemistry | Inproceedings Konferenzbeitrag | 8-Jul-2023 |
| 7 | | Talmazan, Radu Alexandru ; Podewitz, Maren | PyConSolv: A Python Package for Conformer Generation of (Metal-Containing) Systems in Explicit Solvent | Inproceedings Konferenzbeitrag | 3-Jul-2023 |
| 8 | | Unglert, Nico ; Carrete Montana, Jesús ; Pártay, Livia B. ; Madsen, Georg Kent Hellerup | Exploration of Materials Configuration Spaces using Neural Network Force Fields and Nested Sampling | Inproceedings Konferenzbeitrag | Jul-2023 |
| 9 | | Podewitz, Maren ; Talmazan, Radu Alexandru ; Castillo, Ivan ; Hofer, Thomas | Towards Operando Modelling in Supramolecular Catalysis: Assessing the Reaction Dynamics of Cu-calix[8]arene for C-X Coupling by QM/MM MD | Inproceedings Konferenzbeitrag | Jun-2023 |
| 10 | | 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 |
| 11 | | Kovacs, Peter ; Tran, Fabien ; Blaha, Peter ; Madsen, Georg Kent Hellerup | What is the optimal mGGA exchange functional for solids? | Inproceedings Konferenzbeitrag | 23-Aug-2022 |
| 12 | | 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 |
| 13 | | Madsen, Georg Kent Hellerup ; Bichelmaier, Sebastian ; Carrete Montana, Jesús | Combining effective harmonic potentials and a neural-network force field for the high-temperature HfO2 phase diagram | Inproceedings Konferenzbeitrag | 23-Aug-2022 |
| 14 | | Unglert, Nico ; Madsen, Georg Kent Hellerup | Combining Neural-Network Force Fields with Nested Sampling - Thermodynamics of Materials | Inproceedings Konferenzbeitrag | 23-Aug-2022 |
| 15 | | Lindenthal, Lorenz ; Popovic, Janko ; Raschhofer, Johannes ; Ruh, Thomas ; Rameshan, Raffael ; Nenning, Andreas ; Opitz, Alexander ; Rameshan, Christoph | Characterization of novel doped perovskite catalysts - tailored exsolution of metal nanoparticles | Konferenzbeitrag Inproceedings | 2019 |
| 16 | | Lindenthal, Lorenz ; Popovic, Janko ; Raschhofer, Johannes ; Ruh, Thomas ; Rameshan, Raffael ; Nenning, Andreas ; Opitz, Alexander ; Rameshan, Christoph | Enhancing Catalytic Activity by Electrochemically driven Metal Nanoparticle Exsolution - Controlling the Catalyst Surface Structure in Real Time | Konferenzbeitrag Inproceedings | 2019 |
| 17 | | Lindenthal, Lorenz ; Rameshan, Raffael ; Popovic, Janko ; Ruh, Thomas ; Raschhofer, Johannes ; Nenning, Andreas ; Opitz, Alexander ; Rameshan, Christoph | Tailoring Catalyst Surfaces for Chemical Energy Conversion - Operando Spectroscopic Studies of Nanoparticle Exsolution | Konferenzbeitrag Inproceedings | 2019 |
| 18 | | Knoll, Christian ; Müller, Danny ; Ruh, Thomas ; Artner, Werner ; Welch, Jan ; Peterlik, Herwig ; Harasek, Michael ; Blaha, Peter ; Hradil, Klaudia ; Werner, Andreas ; Weinberger, Peter | Calcium doped Magnesium Oxide as improved Material for Thermochemical Energy Storage | Konferenzbeitrag Inproceedings | 2018 |
| 19 | | Felgitsch, Laura ; Bichler, Magdalena ; Vogel, André ; Häusler, Thomas ; Grothe, Hinrich | Biological particles capable of triggering ice nucleation in the atmosphere | Konferenzbeitrag Inproceedings | 2016 |
| 20 | | Ruh, Thomas ; Blaha, Peter | Evaluating eigensolver schemes within the density functional theory package WIEN2k | Konferenzbeitrag Inproceedings  | 2016 |
