Dataset: NMR chemical shift of confined 129Xe: coordination number, paramagnetic channels and molecular dynamics in a cryptophane-A biosensor
收藏DataCite Commons2025-02-18 更新2025-04-16 收录
下载链接：
https://etsin.fairdata.fi/dataset/3180e5a5-d8ca-45b5-9a21-cd9a986d76fb
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资源简介：
trj.tar.gz: All MD trajectories.
xcontrol.txt: Typical xtb input file for the MD simulations.
basis.txt: The MHA basis set for Xe in Turbomole format.
control: Typical Turbomole input file for the shielding calculations.
DOI: https://doi.org/10.1039/D3CP02695G
提供机构：
Perttu Hilla
创建时间：
2025-02-18
