… The objective of the present work is to validate the Henry's constant of CO 2 obtained from
the COSMO-RS method with the experimental values available and to predict the H values for …

… For this purpose, we performed a leave-one-out validation approach for all permutations
of the training data set and calculated the mean value of the RMSE for all predictions. The …

… 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 …

… an implicit solvation model that has a firm theoretical foundation … The implicit solvation model
follows the framework of joint … We validate the correct implementation of our solvation model …

… We first quantitatively validate our 3DRISM-IDC theory combined with the PSE3 closure on …
-IDC theory significantly outperforms the 3DRISM theory in accurately predicting the solvation …

… First, the focus of this study is to develop and validate a theoretical method to account for
solvent effects on elementary processes occurring at metal surfaces relevant for liquid phase …

… study reports the development and validation of quantum mechanical (QM)-based hydrophobic
descriptors derived from the parametrized MST continuum solvation model to be used in …

… The reference energy must be set for the solvation model that is used during the
simulations, which was the same GB OBC model that Mongan et al. used in their study. (7) …