Hybrid computational approaches for deriving quantum mechanical insights into metal–organic frameworks

Experimental studies have increasingly shown that metal–organic frameworks (MOFs) serve as excellent catalytic platforms for various organic reactions. Although the theoretical description of large MOF systems presents a major technical challenge, the hybrid QM/MM computational approach, which has proven highly useful in studying large systems such as enzymes, should have great potential for elucidating fundamental details of MOFs. It is also possible to combine two different levels of QM methods (QM/QM′). This digest paper reviews the applications of these hybrid approaches, which have been made to study catalysis and gas adsorption of MOF systems.