… continuum solvation models, namely the Solvation Model Density (… For finite molecular
systems, all three models have been considered… As a key criterion of the validation of a periodic …

… equilibrium solvation models. At present, a feature common to all the continuum solvation …
The validation of Marcus theory on the inverted region no doubt contributed to the subject of …

… solvation method in combination with the UAHF cavity model at the Becke3LYP/aug-cc-pVDZ
level of theory… all structures with the CPCM model prior to calculating solvation energies. In …

… theory (DFT) analysis of solvation and the different components which comprise the free
energy of solvation … relationship (QSPR) models to predict free energy of solvation, Δ G S 0 , of …

… implicit solvent models. Specifically, we focus on the calculation of electrostatic solvation free
energies … Validation of the Hybrid Layer Model. There are multiple critical issues to consider …

… , we present our validation studies for ΔG sol prediction, including a cross-validation with
an external benchmark database used to accredit previous ML models. We then analyze the …

… VALIDATION AND APPLICATIONS This section provides validation and applications for the
proposed model and computational algorithms. The performance of SIESTA has been tested …

… experimental solvation energies, and validated … solvation effects at low computational cost
even for large systems. A central quantity to compute for any solvation model is the solvation …

… of the continuum solvation approach. This method is based on the scaled particle theory (SPT), …
(1.3)) for which an independent validation of its numerical value is possible. There are at …

… This approach gives us numbers that are in agreement with other theoretical studies as
well as experimentally determined values, validating its use for other systems especially DNA …