Issue 22, 2008
From the journal:

Dalton Transactions

QM/MM methods in inorganic chemistry

Carles Bo*a  and  Feliu Maseras*b  

* Corresponding authors

a Institute of Chemical Research of Catalonia (ICIQ), Av., Països Catalans 16, Marcelí Domingo, s/n, Tarragona, Catalonia, Spain, Spain
E-mail: cbo@iciq.es
Fax: 34-977-920229
Tel: 34-977-920201

b Institute of Chemical Research of Catalonia (ICIQ), Av., Països Catalans 16, Catalonia, Catalonia, Spain, Spain
E-mail: fmaseras@iciq.es
Fax: 34-977-920229
Tel: 34-977-920202

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.

Graphical abstract: QM/MM methods in inorganic chemistry

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Article information

DOI
https://doi.org/10.1039/B718076D
Article type
Perspective
Submitted
22 Nov 2007
Accepted
07 Feb 2008
First published
14 Mar 2008

Dalton Trans., 2008, 2911-2919

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QM/MM methods in inorganic chemistry

C. Bo and F. Maseras, Dalton Trans., 2008, 2911 DOI: 10.1039/B718076D

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