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Cited article:

Understanding the adsorption properties of CO2 and N2 by a typical MOF structure: Molecular dynamics and weak interaction visualization

Wenchuan Liu, Jie Liu, Lijing Ma and Dengwei Jing
Chemical Engineering Science 296 120233 (2024)
https://doi.org/10.1016/j.ces.2024.120233

Classical density functional theory in three dimensions with GPU-accelerated automatic differentiation: computational performance analysis using the example of adsorption in covalent-organic frameworks

Rolf Stierle, Gernot Bauer, Nadine Thiele, Benjamin Bursik, Philipp Rehner and Joachim Gross
Chemical Engineering Science 120380 (2024)
https://doi.org/10.1016/j.ces.2024.120380