Aromatic Molecule Solvation in Liquid Water with Coupled Cluster Accuracy: The Balance of Pi-Interactions and Hydrophobicity

Nore Stolte, Harald Forbert, Yury Lysogorskiy +2

Aromatic organic solutes in water exhibit a delicate balance between hydrophobic solvation and directional O-H$\cdots \pi$ hydrogen bonds, yet widely used force fields and state-of-t…