… molecular solvation theory and topological analysis that predicts cation and water site binding
to nucleic acids. 3D-RISM is shown to accurately capture alkali cations and water binding …

… Figure 2 shows the solvation free energy for the four salts and the four water models. All …
water model has a negligible effect on the solvation free energies. Symbols show the solvation …

… this coupling between the solute ion and solvent water. We discuss how ionic mobility in
water and other dipolar solvents are intimately connected to the dipolar solvation dynamics, in …

… with the processes of ion solvation. Water molecules in the solvation shells of ions lose their
… As a result, the water molecules in the solvation shells of ions reduce their ability to reorient …

… in solvation structures in metal-ion batteries. First, the design principles of the solvation …
of the solvation structure of metal ions, part of the water molecules will be removed from the …

… This study concluded that addition of one water molecule to the neutral and the ion in the
quantum mechanical calculations greatly improved agreement with experimental results. …

… of ions in pure water and in presence of counter-ion using a quantum mechanical method,
the Density Functional Theory (… ion and the water molecules, d, the ion solvation enthalpy, H …

… models and the pK a values, is to explicitly include solvent molecules (most commonly,
water) into the calculation along with the implicit solvation model. Such a hybrid model (ie, …

… We initially hypothesized that solvation free energies will improve if we systematically add
explicit water molecules around each ion while ensuring that each microsolvated state is a …

… Although estimates vary, we shall assume that the solvation layer constitutes about two-thirds
of the solvent energy of interaction with the solute and the transition layer about one-third. …