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Role of partial charge assignment methods in high-throughput screening of MOF adsorbents and membranes for CO2/CH4 separations
adsorptioncarbon-dioxidechemistryengineeringgasmaterials-sciencemetal-organic-frameworksscience-and-technology
Metal organic frameworks (MOFs) have great potential for CO2 separation and there is a strong need to determine the best-performing MOFs due to the rapidly increasing number of materials. High-throughput computational screening of MOFs for CO2 separation has a tremendous value to identify the most p
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