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131 to 140 of 8,106 Results
XCY.gro
Apr 3, 2025 - Supplementary material for ''Ring-Expansion Metathesis Polymerization under Confinement"
Unknown - 9.7 KB - MD5: bf1291b1b31dc2656f7206dc1e31d109
XCY.top
Apr 3, 2025 - Supplementary material for ''Ring-Expansion Metathesis Polymerization under Confinement"
Unknown - 108.6 KB - MD5: 5753986fdb7188b705d48bfc177853aa
Supplementary material for "GPU-accelerated classical density functional theory for alkane adsorption in cationic Faujasites: accuracy and performance comparison with grand canonical Monte Carlo simulations"
Mar 7, 2025
Teh, Tiong Wei; Franz, Philipp; Stierle, Rolf; Hansen, Niels; Gross, Joachim, 2025, "Supplementary material for "GPU-accelerated classical density functional theory for alkane adsorption in cationic Faujasites: accuracy and performance comparison with grand canonical Monte Carlo simulations"", https://doi.org/10.18419/DARUS-4710, DaRUS, V1, UNF:6:stHJH07TlPNQ2mlEEjL5kA== [fileUNF]
The data that support the findings of the article "Classical density functional theory for alkane adsorption in cationic Faujasites: comparison with grand canonical Monte Carlo simulations". The dataset includes all adsorption data obtained from GCMC simulations (data_gcmc), from classical DFT calculations (data_dft) and RASPA input files (raspa)....
Adsorption_ethane_323_FAU0_blocked_64.tab
Mar 7, 2025 - Supplementary material for "GPU-accelerated classical density functional theory for alkane adsorption in cationic Faujasites: accuracy and performance comparison with grand canonical Monte Carlo simulations"
Tabular Data - 9.9 KB - 6 Variables, 101 Observations - UNF:6:WtGbdqs282jRrO55sPHIAw==
Adsorption_ethane_323_FAU48_fixed_Na_323K_blocked_64.tab
Mar 7, 2025 - Supplementary material for "GPU-accelerated classical density functional theory for alkane adsorption in cationic Faujasites: accuracy and performance comparison with grand canonical Monte Carlo simulations"
Tabular Data - 9.8 KB - 6 Variables, 101 Observations - UNF:6:LsdXOFhAe7ya+IxqsQnOaA==
Adsorption_ethane_323_FAU86_fixed_Na_323K_blocked_64.tab
Mar 7, 2025 - Supplementary material for "GPU-accelerated classical density functional theory for alkane adsorption in cationic Faujasites: accuracy and performance comparison with grand canonical Monte Carlo simulations"
Tabular Data - 9.8 KB - 6 Variables, 101 Observations - UNF:6:Lv3pW2rTN+oGxmz8oBzYKg==
Adsorption_FAU0_300K_butane.tab
Mar 7, 2025 - Supplementary material for "GPU-accelerated classical density functional theory for alkane adsorption in cationic Faujasites: accuracy and performance comparison with grand canonical Monte Carlo simulations"
Tabular Data - 566 B - 3 Variables, 19 Observations - UNF:6:BU1AMfIh6sHvx1BXApaTDg==
Adsorption_FAU0_300K_isobutane_mix60_trappe.tab
Mar 7, 2025 - Supplementary material for "GPU-accelerated classical density functional theory for alkane adsorption in cationic Faujasites: accuracy and performance comparison with grand canonical Monte Carlo simulations"
Tabular Data - 1.1 KB - 7 Variables, 14 Observations - UNF:6:0eV2spZEHUw266yme7sVTA==
Adsorption_FAU0_300K_nbutane_mix40_trappe.tab
Mar 7, 2025 - Supplementary material for "GPU-accelerated classical density functional theory for alkane adsorption in cationic Faujasites: accuracy and performance comparison with grand canonical Monte Carlo simulations"
Tabular Data - 1.1 KB - 7 Variables, 14 Observations - UNF:6:I/VQo0uIR2pSDTN0V9GY6w==
Adsorption_FAU0_323K_ethane_mix20_trappe.tab
Mar 7, 2025 - Supplementary material for "GPU-accelerated classical density functional theory for alkane adsorption in cationic Faujasites: accuracy and performance comparison with grand canonical Monte Carlo simulations"
Tabular Data - 1.8 KB - 7 Variables, 22 Observations - UNF:6:jTsiMu80GeSPjKdsU+Nn8Q==
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