… Validation test of linear-response theory. (a) Comparison between the electrostatic … Validation
test of linear-response theory. (a) Comparison between the electrostatic component ( Δ A …

… Collectively, the direct approach (when applied with a validated DFT-based solvation
model) offers a reliable and general alternative to calculating reaction energies in the solution …

… The theory of solvation structure in an electronically … -site model theory,” is extended to
dynamics in this study through the combination with time-dependent density functional theory. …

… current capability of the solvation parameter model for use as a … and a test set for validation
employing a roughly 1 to 2 split, … liquid chromatography using the solvation parameter model. …

… We present a new continuum solvation model based on the quantum mechanical charge …
(57) SM8 can also be used with any other charge model, but the user must validate that the …

… The usefulness of this principle has been validated by the success of the SMx models. To
anticipate section 3.B, we note that a key element of SM6T is that these Coulomb radii are …

… and external validation is undertaken to assess model accuracy in predicting the Gibbs free
energy of solvation for a large number of solute/solvent pairs. The best MLR model, which …

… To validate these findings, we also perform B3LYP computations in vacuum on the complexes
of C 2 F 5 I with the addition of solvent molecules. The optimized geometries of neutral …

… Alternatively, cross-validation can be used to test the stability of a model. Arranging the
system constants in histogram form is a convenient tool for observing the distribution of a …

… The optimal GRNN model with the smoothing factor σ = 0.16 was based on 3082 enthalpies
of solvation in 34 solvents in the training set, and validated with 3024 enthalpies of solvation …