Ambrosio, FrancescoMiceli, GiacomoPasquarello, Alfredo2017-05-302017-05-302017-05-30201710.1021/acs.jpclett.7b00699https://infoscience.epfl.ch/handle/20.500.14299/137886WOS:000400885600022We provide a consistent description of the electronic levels associated with localized and delocalized excess electrons in liquid water by combining hybrid-functional molecular dynamics simulations with a grand canonical formulation of solutes in aqueous solution. The excess electron localizes in a cavity with an average radius of 1.8 angstrom and a majority coordination of five water molecules. The vertical binding energy, the optical s p transitions, and the adiabatic redox level are found to agree closely with their experimental counterparts. The energy level associated with electron delocalization V-0 is inferred to lie at -0.97 eV with respect to the vacuum level.text::journal::journal article::research article