QM/MM methods in inorganic chemistry

Carles Bo, Feliu Maseras

Research output: Contribution to journalArticleResearchpeer-review

58 Citations (Scopus)

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 languageEnglish
Pages (from-to)2911-2919
JournalDalton Transactions
Issue number22
DOIs
Publication statusPublished - 26 May 2008

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