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1,161 to 1,170 of 9,299 Results
zeolites_Na_fixcat.zip
Nov 26, 2025 - Electronic Supplementary Material for "Parametrized, Transferable Classical Density Functional Theory for Alkane/Alkene Separation in Cationic Zeolites"
ZIP Archive - 877.7 KB - MD5: 61d255795c6dab4fb981f96b8d429911
in.TEMPLATE
Oct 20, 2025 - Additional Data: Mass Transfer Through Vapor-Liquid Interfaces From Hydrodynamic Density Functional Theory
Unknown - 5.9 KB - MD5: 5f1e68d4834033c6d6b49cf70aec6816
Template input file for NEMD simulations.
md_results_withCI.pickle
Oct 20, 2025 - Additional Data: Mass Transfer Through Vapor-Liquid Interfaces From Hydrodynamic Density Functional Theory
Unknown - 93.8 MB - MD5: b247537e00c8eca4cb818f90c9a8ac5b
Results from NEMD with confidence intervals.
results_ddft.pickle
Oct 20, 2025 - Additional Data: Mass Transfer Through Vapor-Liquid Interfaces From Hydrodynamic Density Functional Theory
Unknown - 109.8 MB - MD5: fb5e4faa1429f067cb2a7811363e6bf3
Results from hydrodynamic DFT.
visualizeResults.ipynb
Oct 20, 2025 - Additional Data: Mass Transfer Through Vapor-Liquid Interfaces From Hydrodynamic Density Functional Theory
Jupyter Notebook - 26.2 KB - MD5: 04a04bd92c30aa124ddc7ef3e6335c28
Notebook for creating figures.
1D_DFT_CNT_20.csv
Oct 10, 2025 - Supplementary material for "Unlocking Hydrogen’s Potential: Prediction of Adsorption in Metal-Organic Frameworks for Sustainable Energy Storage"
Tabular Data - 1.8 KB - 4 Variables, 36 Observations - UNF:6:/QIP/Mb9PY1HGT+1kJFanQ==
Cu-BTC.cif
Oct 10, 2025 - Supplementary material for "Unlocking Hydrogen’s Potential: Prediction of Adsorption in Metal-Organic Frameworks for Sustainable Energy Storage"
chemical/x-cif - 4.4 KB - MD5: 31b297e7e95735bd60f5765b689bf84a
DFT_CuBTC_77.csv
Oct 10, 2025 - Supplementary material for "Unlocking Hydrogen’s Potential: Prediction of Adsorption in Metal-Organic Frameworks for Sustainable Energy Storage"
Tabular Data - 5.2 KB - 6 Variables, 50 Observations - UNF:6:JvnjZOmOIrQRhaT4ew7CJw==
DFT_MOF5_298.csv
Oct 10, 2025 - Supplementary material for "Unlocking Hydrogen’s Potential: Prediction of Adsorption in Metal-Organic Frameworks for Sustainable Energy Storage"
Tabular Data - 2.7 KB - 3 Variables, 50 Observations - UNF:6:AD4sWxVSNBsj7pDTWFmhAw==
DFT_MOF5_30.csv
Oct 10, 2025 - Supplementary material for "Unlocking Hydrogen’s Potential: Prediction of Adsorption in Metal-Organic Frameworks for Sustainable Energy Storage"
Tabular Data - 821 B - 3 Variables, 20 Observations - UNF:6:mWLd+a+fxtx+G9RdIIrFsg==
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