… -mechanical models of hydrogen bonding improves the estimate of the solvation free energy
of … showed that using the same Lennard-Jones hydrogen parameters for the hydroxyl, …

… rattling against the solvation shell, we also computed the cation–oxygen potential of mean
… the LJ 12–6 potential has several problems when used for modeling ion–water interactions …

… potential is included to correct for this problem and compute real solvation free energies,
standard classical water models … the ion–water Lennard-Jones potential acts. As this could …

… Possible sources of the error include the accuracy of the empirical parameters used in
the Lennard-Jones potential, the functional and basis functions in the electronic structure …

… polarizable continuum models do not even assume the possibility for an ion to have more
than one ion solvation free energy. Originating from the Born model of ion solvation, (41) this …

… Reaction predictions presented in this section represent the recommended technique for
modeling a solvated reaction mechanism using a CSM: all structures are optimized and …

… conditions, we then summarize how solvation can be modeled with quantum chemistry …
solvation modeling. We will discuss the insights (and limitations) of these solvation models …

… However, we primarily focused on current solvation models’ potential to capture preferential
solvation. Explicit solvation methods should produce the correct solvation free energies in …

… that the absolute solvation free energy of an … Ionic solvation free energies are often tabulated
as relative or conventional free energies (ΔG o, conv ) by arbitrarily setting the solvation free …

… potential models. The global score is better for our models than for the other 17 models not
… The coordination number is defined as the number of solvent molecules in the first solvation …