Abstract
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. © The Royal Society of Chemistry 2008.
Original language | English |
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Pages (from-to) | 2911-2919 |
Journal | Dalton Transactions |
Issue number | 22 |
DOIs | |
Publication status | Published - 26 May 2008 |