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Supplementary material to 'Machine Learning Prediction of Henry Coefficients of Polar and Nonpolar Gases in Covalent Organic Frameworks: Effects of Interlayer Shifts and Functionalization'
Apr 7, 2026
Nurhuda, Maryam; Teh, Tiong Wei; Packwood, Daniel; Hansen, Niels, 2026, "Supplementary material to 'Machine Learning Prediction of Henry Coefficients of Polar and Nonpolar Gases in Covalent Organic Frameworks: Effects of Interlayer Shifts and Functionalization'", https://doi.org/10.18419/DARUS-5781, DaRUS, V1, UNF:6:VGCNG6AIwbpDFjn2nWVA4w== [fileUNF]
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.
CoRE_COF-cifs_slipped.zip
Apr 7, 2026 - Supplementary material to 'Machine Learning Prediction of Henry Coefficients of Polar and Nonpolar Gases in Covalent Organic Frameworks: Effects of Interlayer Shifts and Functionalization'
ZIP Archive - 77.4 MB - MD5: cf0aec6e11e9d210f411675d49e81d07
CoRE_COF_functionalised.zip
Apr 7, 2026 - Supplementary material to 'Machine Learning Prediction of Henry Coefficients of Polar and Nonpolar Gases in Covalent Organic Frameworks: Effects of Interlayer Shifts and Functionalization'
ZIP Archive - 9.4 MB - MD5: 6764dff8f12650b026af0796e8224475
CoRE-COFs_1242-v7.0.zip
Apr 7, 2026 - Supplementary material to 'Machine Learning Prediction of Henry Coefficients of Polar and Nonpolar Gases in Covalent Organic Frameworks: Effects of Interlayer Shifts and Functionalization'
ZIP Archive - 7.1 MB - MD5: 08adcb9a47508d410cb8ab06890254a0
force_field_mixing_rules .def
Apr 7, 2026 - Supplementary material to 'Machine Learning Prediction of Henry Coefficients of Polar and Nonpolar Gases in Covalent Organic Frameworks: Effects of Interlayer Shifts and Functionalization'
Unknown - 5.7 KB - MD5: 1afe0ab9b8e6b2b3807c0721bba7c8d6
functionalised_CH3_results.csv
Apr 7, 2026 - Supplementary material to 'Machine Learning Prediction of Henry Coefficients of Polar and Nonpolar Gases in Covalent Organic Frameworks: Effects of Interlayer Shifts and Functionalization'
Tabular Data - 62.6 KB - 9 Variables, 670 Observations - UNF:6:omm09bghxq2dAYu4H/TQ/A==
functionalised_F_results.csv
Apr 7, 2026 - Supplementary material to 'Machine Learning Prediction of Henry Coefficients of Polar and Nonpolar Gases in Covalent Organic Frameworks: Effects of Interlayer Shifts and Functionalization'
Tabular Data - 63.3 KB - 9 Variables, 672 Observations - UNF:6:REYO1ZcejL6+UvTs3ZPWMw==
functionalised_NH2_results.csv
Apr 7, 2026 - Supplementary material to 'Machine Learning Prediction of Henry Coefficients of Polar and Nonpolar Gases in Covalent Organic Frameworks: Effects of Interlayer Shifts and Functionalization'
Tabular Data - 62.8 KB - 9 Variables, 669 Observations - UNF:6:T91B1Gp3SlnvSYNk8PHFHA==
functionalised_OH_results.csv
Apr 7, 2026 - Supplementary material to 'Machine Learning Prediction of Henry Coefficients of Polar and Nonpolar Gases in Covalent Organic Frameworks: Effects of Interlayer Shifts and Functionalization'
Tabular Data - 63.0 KB - 9 Variables, 670 Observations - UNF:6:5Bw0KBmfZFfgOXbXLTaQpw==
original_nonpolar_results.csv
Apr 7, 2026 - Supplementary material to 'Machine Learning Prediction of Henry Coefficients of Polar and Nonpolar Gases in Covalent Organic Frameworks: Effects of Interlayer Shifts and Functionalization'
Tabular Data - 94.1 KB - 8 Variables, 1167 Observations - UNF:6:y1uw+55DHHj4My809FViDQ==
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