… 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 …

… 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 …

… 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…

… We assess the validity and extrapolative capability of the models by conducting several
extensive validations including leave one solvent out (LOSO), leave one cluster out (LOCO), 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 …

… , where implicit solvation model parameters are better suited … The primary focus of this
work is to establish and validate … electronic structure and continuum solvation models. We will …

… The theory level employed was previously validated for the description of the electronic
structure and optical properties of anionic GFP chromophore in gas-phase, solution, and protein …

… validate a hybrid scheme that combines the adsorption free energies obtained in the gas
phase at the density functional theory level with the variation in solvation … MMsolv solvation free …