… In a cross-validation procedure, FER parameters were also … For an independent
validation for the final pK a procedure, … to the use of implicit solvation models and (semi)automated …

… to yield excellent results, provided the solvation model accounts for all relevant interactions,
… While QM/FQ-FQFμ methods have been validated for the reproduction of a variety of …

… , provided that a validated level of theory is used to … solvation free energies (implicit and
explicit solvent models) reported in this study correspond to fixed concentration intrinsic solvation …

… data set for validation, we explore and … of solvation model or electronic structure method.
Therefore, we suspect that these large errors are due to the failure of implicit solvation models to …

… Various polar and non-polar solvents are used to investigate the electronic solvation
properties of the title compound using the TD-DFT/IEFPCM model (M062X for UV–Vis and B3LYP …

… The best fit to a Born solvation model is also depicted. (d) The difference between revPBE-…
Ion solvation structure, validated via EXAFS, can influence the collective properties of …

… is provided, in which the specific solvation structure design guidelines and their consequent
… force of solvation structure formation, and the recent advances in adjusting SIB solvation …

… This work is organized as follows: We first review the theoretical and computational protocol
developed in the previous work. Then, we apply it to a model system of hydration in which …

… (1) and (3)], we perform ten-fold cross-validation on the training set only and validate the
performance on the test set using the QML package. The training set contains all FreeSolv 55 …

… By employing a recently developed field theory, we analyze the phase behavior of … , the
ionic solvation radius, we obtain qualitative agreement between our theory and experimental …