Influence of aluminium distribution on the diffusion mechanisms and pairing of [Cu(NH3)2]+ complexes in Cu-CHA
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https://zenodo.org/record/14290246
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资源简介：
This is the dataset for the following publication:
Bjerregaard, J.D., Votsmeier, M. & Grönbeck, H. Influence of aluminium distribution on the diffusion mechanisms and pairing of [Cu(NH3)2]+ complexes in Cu-CHA. Nat. Commun. 16, 603 (2025). https://doi.org/10.1038/s41467-025-55859-1
It contains the following files:
-Source data for all plots
-Training and validation data used to train the machine learning force field in the DeepMD-kit format
-First and last structure of the molecular dynamics trajectories
创建时间：
2025-01-11
