Proton solvation and proton mobility are both subjects of great interest in chemistry and
biology. Here we have studied the hydration shells of H3O+ at temperatures ranging from …

The value of the proton hydration free energy, ΔG hyd (H+), has been quoted in the literature
to be from− 252.6 to− 262.5 kcal/mol. In this article, we present a theoretical model for …

Experimental evidence for proton solvation and proton mobility is analyzed and the results
are compared with recent simulations. Three factors contribute to differences in proton …

Although it has long been recognized that multiple water molecules strongly associate with
an extra proton in bulk water, some models and conceptual frameworks continue to utilize …

The dynamics and energetics of an excess proton in bulk phase water are examined
computationally with a special emphasis on a quantum-dynamical treatment of the nuclear …

A new empirical valence bond model for proton transfer in bulk water that includes electron
correlation effects is presented. The parameters of the model are based on ab initio …

Proton mobility in liquid water has attracted much attention in the last century, 1 with efforts
intensifying during the last decade. This is demonstrated, for example, by the number of …

The solvation shell of the hydroxyl ion in water is explored experimentally for the first time by
using a combination of neutron diffraction with hydrogen isotope substitution and Monte …

Proton solvation properties and transport mechanisms have been studied in hydrated Nafion
using the self-consistent multistate empirical valence bond (SCI-MS-EVB) method that …

Charge defects in water created by excess or missing protons appear in the form of solvated
hydronium H3O+ and hydroxyl OH− ions. Using the method of ab initio molecular dynamics …