The IMOMM method opens the way for the accurate calculation of 'real' transition metal complexes

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Abstract

The Integrated Molecular Orbital Molecular Mechanics (IMOMM) method is spearheading the entry of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches in computational transition metal chemistry. The high ratio between quality of results and computer cost offered by these methods allows the introduction, for the first time, of the full experimental complexes, in accurate calculations. Several chemically relevant topics in this way become available to theoretical consideration. This article reviews a few representative examples of these applications.
Original languageEnglish
Pages (from-to)1821-1827
JournalChemical Communications
Issue number19
DOIs
Publication statusPublished - 7 Oct 2000

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