… Solvation models used in this study ranged from purely implicit, via mixed–microsolvation
treated quantum mechanically via the density functional theory … in understanding, validating, or …

… Nevertheless, the validating set includes experimental data in which the solute mole … the
solute mole fractions in solvents was found in our validation set, but the caution should be made …

… In this study, we use ΔE solv to estimate solvation enthalpy and ΔA solv to estimate
solvation Gibbs free energy as the PΔV terms make negligible contributions to these systems. …

… 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 …

… 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 …

… the use of CM5 charges with the SM12 model for the calculation of solvation free energies. …
generality of our findings may need to be validated against a more diverse set of molecules. …

… 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 …

… 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 …