QM/MM methods in inorganic chemistry.
Quantum mechanics/molecular mechanics (QM/MM) methods are a useful tool for the computational study of inorganic systems. They allow a quantitative description of systems larger than those treatable with pure QM methods, in principle with a comparable quality. QM/MM calculations are being currently applied to the research in a variety of topics, including structural effects of ligand bulk, selectivity in homogeneous catalysis and mechanical embedding in heterogeneous catalysis. The QM/MM approach is also useful for the separation of steric and electronic contributions, and as an auxiliary tool for geometry optimization when full QM methods are mandatory. The power of QM/MM methods in inorganic chemistry is illustrated in this Perspective with a summary of recent representative applications.
Bo
Carles
C
Institute of Chemical Research of Catalonia (ICIQ), Av., Països Catalans 16, 43007, Tarragona, Catalonia, Spain. cbo@iciq.es
Maseras
Feliu
F