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| | Preview | Author(s) | Title | Type | Issue Date |
| 41 |  | Jurado, Lole ; Esvan, Jerome ; Luque-Álvarez, Ligia A ; Bobadilla, Luis F ; Odriozola, José A ; Posada-Pérez, Sergio ; Poater, Albert ; Comas-Vives, Aleix ; Axet, M Rosa | Highly dispersed Rh single atoms over graphitic carbon nitride as a robust catalyst for the hydroformylation reaction | Article Artikel    | 7-Mar-2023 |
| 42 | | Himmelbauer, Daniel ; Talmazan, Radu ; Weber, Stefan ; Pecak, Jan ; Thun-Hohenstein, Antonio ; Geissler, Maxine-Sophie ; Pachmann, Lukas ; Pignitter, Marc ; Podewitz, Maren ; Kirchner, Karl | No Transition Metals Required - Oxygen Promoted Synthesis of Imines from Primary Alcohols and Amines under Ambient Conditions | Article Artikel | 3-Mar-2023 |
| 43 |  | Yao, Xiaohan ; Gaudet, Jonathan ; Verma, Rahul ; Graf, David ; Yang, Hung-Yu ; Bahrami, Faranak ; Zhang, Ruiqi ; Aczel, Adam ; Subedi, Sujan ; Torchinsky, Darius ; Sun, Jianwei ; Bansil, Arun ; Huang, Shin Ming ; Singh, Bahadur ; Blaha, Peter ; Nikolić, Predrag ; Tafti, Fazel | Large topological hall effect and spiral magnetic order in the Weyl semimetal SmAlSi | Article Artikel | Mar-2023 |
| 44 |  | Berlanga-Vázquez, Armando ; Talmazan, Radu A. ; Reyes‐Mata, Carlos A. ; Guzmán-Percástegui, Edmundo ; Flores-Alamo, Marcos ; Podewitz, Maren ; Castillo, Ivan | Conformational Effects of Regioisomeric Substitution on the Catalytic Activity of Copper/Calix[8]arene C−S Coupling | Article Artikel | 22-Feb-2023 |
| 45 |  | Pourkaveh, Raheleh ; Podewitz, Maren ; Schnürch, Michael | A Fujiwara-Moritani-type alkenylation using a traceless directing group strategy: a rare example of C-C bond formation towards the C2-carbon of terminal alkenes | Article Artikel | 17-Feb-2023 |
| 46 | | Wanzenböck, Ralf | Accelerated Search for Surface Reconstructions through Chemical and Structural Space | Presentation Vortrag | 14-Feb-2023 |
| 47 | | 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 |
| 48 | | Talmazan, Radu Alexandru ; Castillo, Ivan ; Hofer, Thomas ; Podewitz, Maren | Evolving towards chemically accurate supramolecular catalyst modelling: A QM/MM/MD study on C-N coupling | Presentation Vortrag | 8-Feb-2023 |
| 49 | | Podewitz, Maren | Building Better Models to Improve the Accuracy of Computational Catalysis beyond Electronic Structure Theory | Presentation Vortrag | 6-Feb-2023 |
| 50 | | Buchner, Florian | The Elusive Fe₂O₃(1-102) 2×1 Reconstruction: New Prediction Strategies | Presentation Vortrag | Feb-2023 |
| 51 | | Podewitz, Maren | Towards Predictive and Operando Computational Catalysis – Recent Advancements for Transition-Metal Chemistry | Presentation Vortrag | 19-Jan-2023 |
| 52 |  | Zhang, Wenjuan ; Vidal-López, Anna ; Comas-Vives, Aleix | Theoretical study of the catalytic performance of Fe and Cu single-atom catalysts supported on Mo2C toward the reverse water-gas shift reaction | Article Artikel | 2023 |
| 53 | | Zahrt, Andrew F ; Mo, Yiming ; Nandiwale, Kakasaheb Y ; Shprints, Ron ; Heid, Esther ; Jensen, Klavs F | Machine-Learning-Guided Discovery of Electrochemical Reactions | Article Artikel | 14-Dec-2022 |
| 54 | | Comas-Vives, Aleix | Dynamic Modelling of Active Sites in Heterogeneous Catalysis | Presentation Vortrag | 9-Dec-2022 |
| 55 | | Podewitz, Maren | Towards Predictive and Operando Computational Catalysis – Recent Advancements for Transition-Metal Chemistry | Presentation Vortrag | 6-Dec-2022 |
| 56 | | 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 |
| 57 | | Madsen, Georg Kent Hellerup | Exploring the Potential Energy Surface to Describe Phonon-Defect Scattering | Presentation Vortrag | 29-Nov-2022 |
| 58 | | Wanzenböck, Ralf | Machine Learning backed Evolutionary Search: Atomic Structure in Surface Reconstructions | Presentation Vortrag | 29-Nov-2022 |
| 59 | | Podewitz, Maren | Building Better Models To Improve the Accuracy of Computational Catalysis beyond Electronic Structure Theory | Presentation Vortrag | 23-Nov-2022 |
| 60 | | 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 |
