The upper panel in Figure shows snapshots from a representative trajectory (03) for PFOA. At 0.25 ps, the hydrated electron is primarily localized at the pre-created cavity and is stabilized by approximately four water molecules, with O-H bonds pointing towards the center of the cavity as proposed by earlier studies. As the simulation proceeds, at 0.75 ps, the spin density is transferred from the cavity to the PFOA molecule and primarily delocalizes over the -COO functional group and the α-carbon (nearest C atom from the -COO group).