Multilevel screening of computation‐ready, experimental metal‐organic frameworks for natural gas purification

In this study, traditional Monte Carlo simulation and density functional theory‐based structural optimization methods were combined to screen computation‐ready experimental metal‐organic framework (MOF) database for the application of natural gas purification. Our results show that about half of the good performing computation‐ready experimental MOF structures displayed various degrees of deformation (even collapse) after the structure...