Dataset: NMR chemical shift of confined 129Xe: coordination number, paramagnetic channels and molecular dynamics in a cryptophane-A biosensor

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Dataset: NMR chemical shift of confined 129Xe: coordination number, paramagnetic channels and molecular dynamics in a cryptophane-A biosensor

Description

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
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Year of publication

2025

Authors

University of Oulu

Perttu Hilla Orcid -palvelun logo - Publisher, Creator

Other information

Fields of science

Physical sciences; Chemical sciences

Open access

Open

License

Creative Commons Attribution 4.0 International (CC BY 4.0)

Keywords

quantum chemistry, NMR, modelling, Xenon, Biosensor, Chemical shift, Computation, Cryptophane
Dataset: NMR chemical shift of confined 129Xe: coordination number, paramagnetic channels and molecular dynamics in a cryptophane-A biosensor - Research.fi