Supplementary material to 'Machine Learning Prediction of Henry Coefficients of Polar and Nonpolar Gases in Covalent Organic Frameworks: Effects of Interlayer Shifts and Functionalization'

DOI

Electronic supplementary materials for the publication stated below. Henry coefficients are calculated by Widom insertion (in RASPA 2.0.47).

Contents: - Henry coefficients (CSV) - CoRE-COF original, slipped, and functionalized files (CIF) - RASPA input files.

Identifier
DOI https://doi.org/10.18419/DARUS-5781
Related Identifier IsSupplementTo https://doi.org/10.1002/adts.202600003
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/DARUS-5781
Provenance
Creator Nurhuda, Maryam ORCID logo; Teh, Tiong Wei ORCID logo; Packwood, Daniel (ORCID: 0000-0001-9387-728X); Hansen, Niels ORCID logo
Publisher DaRUS
Contributor Teh, Tiong Wei; Hansen, Niels
Publication Year 2026
Funding Reference DFG 358283783 - SFB 1333
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Teh, Tiong Wei (University of Stuttgart); Hansen, Niels (University of Stuttgart)
Representation
Resource Type Dataset
Format application/zip; application/octet-stream; text/tab-separated-values
Size 81144923; 9870622; 7433284; 5884; 64088; 64804; 64338; 64555; 96359; 70832; 259372; 219593
Version 1.0
Discipline Chemistry; Construction Engineering and Architecture; Engineering; Engineering Sciences; Heat Energy Technology, Thermal Machines, Fluid Mechanics; Natural Sciences; Technical Thermodynamics; Thermal Engineering/Process Engineering