… The final solvation free energy obtained by considering the Lennard-Jones potential … order
to include the surface potential given the fact that the SPC and TIP3P models are similar. With …

… Several theoretical models have been used to describe the solvation pressure mechanism.
… This has focused effort on simpler models, such as the solvation pressure model, where the …

… The result for the excess chemical potential is independent of the choice of λ ⁠, as we will
see in our modeling results, and has been observed in previous calculations. There may be …

… -Jones liquid mixtures where one test particle (solute) is dissolved in binary equimolar
solutions. Three different models … characteristics of preferential solvation of the solvents to the …

… This review on continuum solvation models has been preceded in Chemical Reviews by
others addressing the same subject. They are due to Tomasi and Persico 1 (published in 1994), …

… models of water solvation designed to reproduce hydration free energy differences or reduction
potentials … , expressed by its shallower Lennard-Jones potential well. We also note that …

… widely used Lennard-Jones 12-6 potential (known as the 12… modeling divalent metal cations
(M 2+ ) with the traditional 12-6 LJ potential by developing nonbonded point charge models …

We consider the free energies of solvating molecules in water. Computational modeling
usually involves either detailed explicit-solvent simulations, or faster computations, which are …

… -Jones parameters for the chloride ion. We then pick a set of cation parameters that lie on the
solvation … Next, we test the transferability of our parameters to water models other than SPC/…

… describes some Lennard–Jones systems. The idea of incorporating a potential term into the
… In this section we discuss several examples of incorporating RISM solvation models in a …