We review the mathematical and computational foundations for implicit-solvent models in
theoretical chemistry and molecular biophysics. These models are valuable theoretical tools …

… observations, thus validating the model. The validated model demonstrates a novel approach
… While developing a model, if we use 5-fold cross-validation, 1 out of 5 datapoints is left out …

… Reassembling those ideas in a consistent way and validating them for the systems studied
in this paper will be the focus of a forthcoming work. Finding an appropriate bridge functional …

… of validated structural models, each theoretical study … theory and experiments for simple
systems to help determine the choice of density functionals, pseudopotentials, solvation models …

… of obtained theoretical results was much more sensitive to the implicit solvation model selection
… We can conclude that the C-PCM and IEF-PCM implicit models seem unsuitable for the …

… interplays among the representative models and analyzed what the … solvation were detailed,
and a few argumentative examples in literature were taken for the validation of our theory…

… for method validation, … the solvation model and the description of the adsorbate—electrode
interaction. This would, however, bring theoretical methods a significant step toward validation…

… The Ag(110)|KPF 6 example serves to discuss some general aspects of our model and
validate our theory when no specific adsorption of ionic species occurs. Next, the Ag|NaClO 4 …

… mainly because of the unrealistic solvation model. We propose four DOX_X variants for the
PLBA prediction with different solvation models implemented and validated to find the best …

… In addition, we find that continuum solvation predicts the bis(μ-oxo) isomer to be better
solvated than the μ-η 2 :η 2 -peroxo isomer by about 1–4 kcal mol −1 in dichloromethane, with …