903272.fig.003a
(a)
903272.fig.003b
(b)
903272.fig.003c
(c)
903272.fig.003d
(d)
903272.fig.003e
(e)
Figure 3: Structures optimized for dodecylsulfate. The structure (a) refers to the molecule without the Na counterion, while (b) and (c) consider the interaction with sodium. The structures (d) and (e) refer to the structure of the hydrated headgroup with and without the counterion, respectively.