… Implicit solvation models efficiently represent the solution by simplifying … solvation models
do not provide more accurate energetics over simulations in vacuum. Moreover, the solvation …

… Our recent established explicit solvation model involving two … and allows us to better model
the interactions among solvent, … paper, validating reasonability of our used interface model to …

… solvation, we performed the subsequent ECW calculations using the structures optimized in
vacuum given that solvation models … validating, in whole or in part, prior DFT-based models …

… When computing the transition energies to validate the experimental measurements of a …
“implicit solvation models (are) sufficient for reaching a good correlation between the theoretical …

… model structures and discuss the main pillars to validate a … the model, through implicit
solvation model or as a combination of both approaches [119]. A separate discussion of solvation …

… develop a minimal model for DMAC-TRZ that will allow us to discuss solvation and matrix …
-DFT the electronic model for DMAC-TRZ, we now validate it against experimental spectra …

… Based on the same data split (sizes for train/validation/test sets: 513/64/65) … validation
set that contain element iodine, and then used the rest 502/63/65 for our models’ training/validation…

… , theoretical models, such as implicit solvation models based … double layer, and explicit
modeling by ab initio molecular … but the model still requires further case studies for validation. …

… Mean-field kinetic model developed to describe the NH 3 solvation of Z 2 Cu, ZCuOH and
ZCu sites as a … Resulting model parameters are validated through in-situ DRIFTS experiments. …

… Inspired by theoretical prediction, now we turn to validate Ti–B catalysts … Our solvation model
couples an implicit description of the … The implicit solvation model incorporates the dielectric …