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QM/MM methods in inorganic chemistry

✍ Scribed by Bo, Carles; Maseras, Feliu

Book ID
115459620
Publisher
Royal Society of Chemistry
Year
2008
Tongue
English
Weight
291 KB
Volume
22
Category
Article
ISSN
1477-9226

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## Abstract We present a QM/MM method for modeling metal/organic interfaces, which incorporates contributions from long‐range electron correlation, characteristic to metals and non‐bonded interactions in organic systems. This method can be used to study structurally irregular systems. We apply the