The Journal of chemical physics
Potentials of mean force fail to describe chemical bond-breaking in solution.
Hannah Y Liu, Kenneth J Mei, William R Borrelli, Benjamin J Schwartz
Published: 202510.1063/5.0287220
Abstract
Many liquid phase studies assume that the potential energy surfaces of reacting molecules are the same as in the gas phase, neglecting complex solvent dynamics that can completely alter the nature of chemical reactivity. Even studies that include sol…
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