HIGHLIGHTS
SUMMARY
The PMF explains, in terms of_(free) energy cost, the process of aggregation of the fullerene molecules, that is, how the two solutes reach aggregation by breaking the hydrogen_bonding network of water and coming near each other. The classical models used in previous work do not explicitly describe any quantum feature of frontiersin.org 10.3389/fchem.2022.1072665 water and, thus, cannot account for its potential effects on the strength or flexibility of the hydrogen_bonds. This study applied the PIMD technique within the Adaptive Resolution approach (AdResS) (Praprotnik et_al, 2005; Praprotnik et_al, 2008 . . .
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