Record link: 
http://hdl.handle.net/20.500.12708/192967
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Title: 
Towards Operando Modelling in Supramolecular Catalysis: Assessing the Reaction Dynamics of Cu-calix[8]arene for C-X Coupling by QM/MM MD
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Citation: 
Podewitz, M., Talmazan, R. A., Castillo, I., & Hofer, T. (2023). Towards Operando Modelling in Supramolecular Catalysis: Assessing the Reaction Dynamics of Cu-calix[8]arene for C-X Coupling by QM/MM MD. In Abstracts: Poster Presentation : ISMSC 2023. International Symposium on Macrocyclic and Supramolecular Chemistry (ISMSC 2023), Harpa, Iceland. http://hdl.handle.net/20.500.12708/192967
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Publication Type: 
Inproceedings - Poster Contribution
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Language: 
English
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Authors: 
Podewitz, Maren 
Talmazan, Radu Alexandru 
Castillo, Ivan 
Hofer, Thomas 
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Organisational Unit: 
E165-03-1 - Forschungsgruppe Theoretische Materialchemie 
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Published in: 
Abstracts: Poster Presentation : ISMSC 2023 
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Date (published): 
Jun-2023
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Event name: 
International Symposium on Macrocyclic and Supramolecular Chemistry (ISMSC 2023) 
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Event date: 
25-Jun-2023 - 27-Jun-2023
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Event place: 
Harpa, Iceland
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Keywords: 
C-X coupling; computational chemistry; supramolecular catalysis
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Research Areas: 
Quantum Modeling and Simulation: 20%
Materials Characterization: 40%
Computational Materials Science: 40%
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Science Branch: 
1040 - Chemie: 100%
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