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

, , , , , , , , and . ACS nano, 18 (25): 16091-16100 (2024)
DOI: 10.1021/acsnano.3c12167

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Classical density functional theory for alkane adsorption in cationic Faujasites : comparison with grand canonical Monte Carlo simulations, , , , and . Molecular physics, (2025)Supplementary Material for "Efficient Prediction of Multicomponent Adsorption Isotherms and Enthalpies of Adsorption in MOFs Using Classical Density Functional Theory", , , , , , , , , and 1 other author(s). (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', , , and . Dataset, (2026)Related to: Nurhuda, M.; Teh, T. W.; Packwood, D.; Hansen, N. (2026): Machine Learning Prediction of Henry Coefficients of Polar and Nonpolar Gases in Covalent Organic Frameworks: Effects of Interlayer Shifts and Functionalization. In: Advanced Theory and Simulations, 9, e00003. doi: 10.1002/adts.202600003.Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment, , , , , , , , and . ACS Nano, 18 (25): 16091-16100 (2024)Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework : Simulation and Experiment, , , , , , , , and . ACS nano, 18 (25): 16091–16100 (2024)Supplementary material for 'Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment', , , , , , , , and . Dataset, (2024)Related to: Grunenberg, Lars; Kessler, Christopher; Teh, Tiong Wei; Schuldt, Robin; Heck, Fabian; Kästner, Johannes; Gross, Joachim; Hansen, Niels; Lotsch, Bettina (2024): Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment. In: ACS Nano, 18, 16091-16100. doi: 10.1021/acsnano.3c12167.Supplementary material for 'Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment', , , , , , , , and . Dataset, (2024)Related to: Grunenberg, Lars; Kessler, Christopher; Teh, Tiong Wei; Schuldt, Robin; Heck, Fabian; Kästner, Johannes; Gross, Joachim; Hansen, Niels; Lotsch, Bettina (2024): Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment. In: ACS Nano, 18, 16091-16100. doi: 10.1021/acsnano.3c12167.Electronic Supplementary Material for "Parametrized, Transferable Classical Density Functional Theory for Alkane/Alkene Separation in Cationic Zeolites", , , , , and . Software, (2025)Related to: Tiong Wei Teh, André Kowoll, Gernot Bauer, Rolf Stierle, Joachim Gross, and Niels Hansen (2025). Parametrized, Transferable Classical Density Functional Theory for Alkane/Alkene Separation in Cationic Zeolites. The Journal of Physical Chemistry B. doi: 10.1021/acs.jpcb.5c06005.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", , , , and . Dataset, (2025)Related to: Teh, T. W., Franz, P., Stierle, R., Hansen, N., & Gross, J. (2025). Classical density functional theory for alkane adsorption in cationic Faujasites: comparison with grand canonical Monte Carlo simulations. Molecular Physics. doi: 10.1080/00268976.2025.2471510.Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework : Simulation and Experiment, , , , , , , , and . ACS nano, 18 (25): 16091-16100 (2024)