… functions have been calculated for the solvation of simple ions in water… Calculations are
based upon modifications of the Born equation for the electrostatic free-energy change of an ion …

… solvation models. Finally, we highlight applications of the SM8 models to compute ionic
solvation free … were performed at the mPW1PW/6-31G(d) level of theory, except the calculations …

… of its heat of solution in water and a theoretical calculation of its lattice enthalpy17 • Data
are available for those salts where such a calculation has been or can be carried out. The …

… of data for ionic solutes, and (3) aqueous solvation data for various ion−water clusters … -ion
data for cases where continuum solvent models are expected to be inadequate for bare ions. …

… the theoretical calculation of ionic solvation properties. In March 2009, the planned date for
the manuscript delivery, the “review” was already 400 (double-spaced) pages long, and there …

… Using the theory considered above, we now calculate the … ) E e(co:), and in calculations of
the hydration energies the infrared … band, in the initial calculations of the hydration energies it …

… To compare the organization of the water molecules around our three ions as we transfer
them to the interface, we have calculated the probability distribution for the angle between the …

… Onsager and Samaras further worked out the theory and obtained an analytical … theoretical
approaches, including field theoretical calculations and canonical thermodynamic theory, …

… free energy scale investigating the solvation of the lithium ion in water (H 2 O… calculations
at the MP2 and MP4 levels with basis sets up to the QZVPP+diff quality, and including solvation …

… experimental and theoretically calculated values for the clustering energetics are not confined
to the solvent S=h2O, but for most solvents, only the addition of a single S molecule to an …