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ChemInform Abstract: QM/MM Methods for Biomolecular Systems

✍ Scribed by Hans Martin Senn; Walter Thiel


Book ID
102031171
Publisher
John Wiley and Sons
Year
2009
Weight
15 KB
Volume
40
Category
Article
ISSN
0931-7597

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QM/MM method for metal–organic interface
✍ Maria L. Sushko; Peter V. Sushko; Igor V. Abarenkov; Alexander L. Shluger πŸ“‚ Article πŸ“… 2010 πŸ› John Wiley and Sons 🌐 English βš– 936 KB

## 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