Khalack, J.M.; Lyubartsev, A.P.
(Condensed Matter Physics, 2004)
The aqueous solvation shell of a Na⁺–Cl⁻ pair is studied using Car-Parrinello
molecular dynamics simulations. Water-mediated and contact states
of the ion pair are investigated. The first hydration shell of the Na⁺ ion
is ...