Fig. 3: AIMD/PMF profiles along the reaction coordinate R for the systems of Fig. 1a–c. | Communications Chemistry

Fig. 3: AIMD/PMF profiles along the reaction coordinate R for the systems of Fig. 1a–c.

From: Ab initio molecular dynamics free energy study of enhanced copper (II) dimerization on mineral surfaces

Fig. 3

AIMD snapshots along the profile are depicted as insets. Green arrows indicate the OH− positions in the snapshots; note that OH− identity can vary in picosecond time scales. The blue arrows represent integration limits. For further detail see Sec. S4. \(\Delta {G}_{{{{{{\rm{dimer}}}}}}}\)=−0.51, −0.59, and −0.38 eV for (a–c).

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