Ab Initio Molecular Dynamics Simulation of the Solvation and Transport of H3O+ and OH- Ions in Water

Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations

“…whereby the specific mechanism referred to in the latter sentence is the one described in the former sentence and the animated trajectories are those published in ref. [3] (which is ref.…”

“…[2]. Panels (a)-(c) thereof, reprinted as Figure 1 in this Addendum, illustrate schematically the essential steps of the proton diffusion mechanism in liquid water [3][4][5][6][7][8][9][10][11][12] as illustrated in Figure 2 in ref. [6] and Figure 1 in the review ref.…”

“…[1] is only a very schematic sketch of the structural diffusion process that has been previously sampled from actual ab initio molecular dynamics trajectories based on selected snapshot configurations such as those depicted in Figures 1 and 3 in ref. [3], Figure 3 in ref. [2], and, in particular, in Figure 1 in ref.…”

“…The publication chronology of refs. [3,6] collected in [76] in ref. [1] is provided in order to substantiate the conclusion drawn by the reviewer that both publications report results from independent research (see also the two publications refs.…”

“…[14] and [5] that precede refs. [3] and [6], respectively), which is explicitly stated in the review [1]. In particular, the quotation marks in the above-mentioned sentence from ref.…”