Impact of Charge Methods on Predicted Separation Performances of MOFs

Our new publication on the impact of charge assignment method used in molecular simulations on the predicted gas separation performances of MOFs is now available: “Role of Partial Charge Assignment Methods in High-Throughput Screening of MOF Adsorbents and Membranes for CO2/CH4 Separations” Molecular Systems Design & Engineering, 5, 532-543 (2020) . Here is the link.

Graphical abstract: Role of partial charge assignment methods in high-throughput screening of MOF adsorbents and membranes for CO2/CH4 separation

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