Sandipan Banerjee

activity

20102022

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

14 citations · 27 across the 8 of their papers we have counts for

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Showing 2012Show all

2 papers · 1 filter

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…

physics.chem-ph2012★ 13 cited

Ab initio potential curves for the X $^{2} Σ_{u}^{+}$ , A $^{2} Π_{u}$ and B $^{2} Σ_{g}^{+}$ states of Ca $_{2}^{+}$

Sandipan Banerjee, John A. Montgomery, Jason N. Byrd +2

We report \textit{ab initio} calculations of the X $^{2} Σ_{u}^{+}$ , A $^{2} Π_{u}$ and B $^{2} Σ_{g}^{+}$ states of the Ca $_{2}^{+}$ dimer. All electron CAS+MRCI calculations are performed for t…

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

Ab initio potential curves for the X 2Σu+​, A 2Πu​ and B 2Σg+​ states of Ca2+​

Ab initio potential curves for the X $^{2} Σ_{u}^{+}$ , A $^{2} Π_{u}$ and B $^{2} Σ_{g}^{+}$ states of Ca $_{2}^{+}$