… Future work will incorporate the more detailed dispersion and exchange models
developed in the present study to provide an improved implicit solvation model for water. …

… the results for the free energy of reaction for water exchange and does provide useful
insights into … The continuum-based solvation models used in this study partition the solute−solvent …

… computation of free energies of solvation in the SM8 model. We … SM8 model with those of
other continuum solvation models. … of the SM8 models to compute ionic solvation free energies, …

… Furthermore, for structures optimized within the solvation description by the COSMO
model, we obtained free energy differences using a protocol involving the solvation …

… To determine how solvents affect the surface energies of copper, we perform calculations
using a continuum solvation model. We find that aqueous solvation changes the overall …

… energy values for the solvated … the solvation enthalpies and Gibbs energies of the proton
and electron using the same theoretical models in combination with the C-PCM solvation model…

… solvation free energy by comparison of MD simulations and simple models of ionic solvation.
… the influence of one solute on the solvation of the other. Three systems are studied: a self-…

… The method of linear solvation energy relationships is a generalized treatment of solvation
… (~,3) It is further assumed that there are linear free energy or electronic energy relationships …

… In the present paper, we will present a new continuum solvent model called Solvation Model
6 (SM6). This model is similar to our most recently developed previous continuum model, …

… 1) into an inner region containing the ion plus 1 or 2 complete solvation shells (‘QM region’),
where all energies (MC) or forces (MD) are calculated at ab initio HF level, with double zeta …