… The solvation-free energies of these molecules in water are also calculated to validate the
model construction and simulation protocol used in the current work. The chemical structures …

… The performance and reliability of the developed models are validated … models developed
in the present study improve the accuracy of widely accepted continuum solvation models by …

… In this work, we describe the extension of our solvation model … We further validate the model
by comparison with existing … However, in our validation calculations and applications, we …

… In our water layer covered slab models, the solvation corrections ( Δ E s o l v ) were
already included in the Δ E from DFT calculations. Zero-point corrections ( Δ E Z P E ) were …

… water in the solvation shells of mobile ions. We validate our theory through a series of …
Our study suggests a critical role of solvation in the chemoelectromechanics of natural and …

… 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 …

… 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…

… wake of success with validation of the method for … validated against crystallographic data
for ion channels and ion-counting measurements. With this new force field, the 3D-RISM model …

… continuum solvation models, namely the Solvation Model Density (… For finite molecular
systems, all three models have been considered… As a key criterion of the validation of a periodic …