most citedA QM/MM approach for the study of monolayer-protected gold clusters

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cond-mat.mtrl-sci2012★ 14 cited

A QM/MM approach for the study of monolayer-protected gold clusters

Sandipan Banerjee, John A. Montgomery, José A. Gascón

We report the development and implementation of hybrid methods that combine quantum mechanics (QM) with molecular mechanics (MM) to theoretically characterize thiolated gold cluste…