How stable are metal-organic frameworks? New publication in Accounts of Chemical Research provides a theoretical guidance to reliably model their mechanical rigidity

In recent years, the Center for Molecular Modeling has spearheaded the development of a computational protocol to reliably model the mechanical stability of soft materials such as metal-organic frameworks. The result of this effort recently culminated in a comprehensive set of guidelines published in Accounts of Chemical Research. The published theoretical guidance facilitates the breakthrough of metal-organic frameworks for industrial applications, as it is able to select with high accuracy those materials which are sufficiently stable to be post-processed. Therefore, this Account is a textbook example of how molecular modeling may aid the experimental design of advanced materials with the common goal to bring their major industrial breakthrough closer to reality.