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. 2023 Jul 10;127(28):13817–13836. doi: 10.1021/acs.jpcc.3c02072

Figure 13.

Figure 13

Ex-post configuration monitoring of experiment A. (a) Deviation χ2 (eq 10) between F′ (sz) on the one hand and F̌j (blue) or F̃j (orange) on the other, for 50 PF runs. The χ2 value for the best possible consistent trajectory (brute-force search) is shown in green. Blue and orange stars mark χ2 values for the PF run with the median χ2 value for F̌′(sz). The black star marks the run with the lowest value for F̌′(sz). (b)–(e) Comparison of the experimental F′(sz) curve (gray) and exemplary PF results. Panels (b) and (c) show F̃j and F̌j curves with the median χ2 value from panel (a). Panels (d) and (e) show F̂j compared to the experiment and to the best F̌j curve found by the PF [black star in panel (a)]. (f) The plot of predicted tip height for the ad hoc and the consistent PF results, s̃z,j and šz,j. (g) Traces of the two bottom Ocarb atoms of the brute-force trajectory j (green) and the best consistent trajectory j (blue) found by the PF. Initial positions are color-coded in pink, and subsequent positions at specific sz heights are in red. The lateral tip position is marked by an encircled cross (black), and Ocarb atom jumps related to specific features in the F′(sz) curves (see the text) are marked by black arrows.