Quantum mechanics/molecular mechanics (QM/MM) methods as a tool for the computational study of inorganic systems have seen a steady increase during recent years. This can be attributed to the quality of data these methods provide for larger systems, which cannot be treated with pure QM methods.

In particular, QM/MM methods allow the analysis of steric effects of bulky ligands on molecular structure. Selectivity issues in homogeneous catalysis and mechanical embedding in certain types of heterogeneous catalysis are also fields in which QM/MM methods can make an important contribution.

In their Dalton Transactions Perspective, Carles Bo and Feliu Maseras, from the Institute of Chemical Research of Catalonia, Spain, show how the QM/MM approach has been employed in these areas, and present examples of other applications in transition metal chemistry.