Large-scale generation and screening of hypothetical metal-organic frameworks for applications in gas storage and separations

Metal-organic frameworks (MOFs) are porous crystals that are synthesized in a building-block approach that greatly facilitates rational design. MOFs are promising materials for gas storage and separation applications, but they are also intriguing for their potential use as catalysts, electrodes, and drug delivery vehicles. For these reasons, MOFs have spurred a renewed interest in the concept of “crystal engineering,” where the crystal structure of a material is designed to meet application-specific criteria. This chapter reviews recent work in the computational design of MOFs, with an emphasis on high-throughput methods that generate and screen many thousands of candidates automatically.