A Unified AMBER-Compatible Molecular Mechanics Force Field for Thiolate-Protected Gold Nanoclusters

We present transferable AMBER-compatible force field parameters for thiolate-protected gold nanoclusters. Five different sized clusters containing both organo-soluble and water-soluble thiolate ligands served as test systems in MD simulations, and parameters were validated against DFT and experiment...

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Veröffentlicht in:	Journal of chemical theory and computation 2016-03, Vol.12 (3), p.1342-1350
Hauptverfasser:	Pohjolainen, Emmi, Chen, Xi, Malola, Sami, Groenhof, Gerrit, Häkkinen, Hannu
Format:	Artikel
Sprache:	eng
Schlagworte:	Clusters Computer simulation Crystal structure Gold Ligands Mathematical analysis Nanostructure Parametrization
Online-Zugang:	Volltext
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