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

被引:74
作者
Maseras, F [1 ]
机构
[1] Univ Autonoma Barcelona, Edifici CN, Unitat Quim Fis, Bellaterra 08193, Catalonia, Spain
关键词
D O I
10.1039/b006249i
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
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.
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页码:1821 / 1827
页数:7
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