… solvation models. Our numerical results reveal that the LJ potential plays a vital role in nonpolar
solvation modeling, … -based nonpolar solvation models offer some of the best solvation …

… and molecular mechanical computational models. Herein, we … -Jones parameters:10 The
solvation free energies for fluoride and sodium were also examined. In both cases the solvation …

We describe a density functional theory approach to solvation in molecular solvents. The
solvation free energy of a complex solute can be obtained by direct minimization of a density …

… The exponential decay times for the solvation model are larger than for the solvation models
… In the case of the potential contribution to the Green–Kubo tcf for the shear viscosity, the …

… for computing solvation free energies in apolar solvents. Approximating solvents as
Lennard-Jones spheres and using atomistic solute models, we managed to obtain solvation free …

… -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 …

… structural order in these models: Tetrahedral, with waterlike translational order for bent models
with H–O–H angles in excess of 100; and linear, with Lennard–Jones–like orientationally …

… The approach is suggested by our observation that for interaction-site-chain models, the
average local structure for long chains is very similar to the corresponding local structure for …

… in developing meaningful ion solvation models is the … Single ion solvation properties in
the infinite dilution limit must … a pairwise additive way using the Lennard-Jones potential. …