Dataset

Supplementary material for 'Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment'

This dataset contains input files and results from Grand Canonical Monte Carlo (GCMC) adsorption simulation and Molecular Dynamics (MD) Simulation.

All data is presented in a jupyter notebook and for a fast overview without executing the notebook also as PDF-file. Furthermore the dataset contains the modified cif files of COF PI-3, including partial charges obtained with DDEC method (input_files/frameworks). Force field and input files for the RASPA and GROMACS codes are available in data/input_files/.

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Chemical Info

Data and Resources

Supplementary material for 'Probing...HTML

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Metadata Information

Field	Value
DOI	https://doi.org/10.18419/DARUS-3269
License URL
Source	https://doi.org/10.18419/DARUS-3269
Version
Author	Grunenberg, Lars, Kessler, Christopher, Teh, Tiong Wei, Schuldt, Robin, Heck, Fabian, Kästner, Johannes, Gross, Joachim, Hansen, Niels, Lotsch, Bettina V.
Maintainer	DaRUS
Language	English
MetadataPublished
Related Molecule

Field	Value
No additional information available for this Dataset.

Data-Source Molecule ID	Data-Source





The data in this table is sourced from UniChem at EBI.