ArticleChemical science2026
Accelerating the discovery of nanoporous gas separation materials
Article in Chemical science, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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5 authors.
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Abstract
The design of advanced nanoporous materials for gas separations, such as carbon capture and alkyne purification, is increasingly driven by high-throughput screening. However, the accurate description of electrostatic interactions in porous frameworks remains challenging and can introduce sizable deviations between predicted and experimental performance, thereby hindering rational materials design. To address this gap, we present a computational framework, compatible with standard force fields under appropriate charge assignments, that explicitly incorporates a point-charge model to capture adsorbate-framework long-range Coulomb interactions
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