… 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 …

… application of UNIFAC model too defunct. Quantum chemical based solvation model such as
COSMO-… The results from the above validation study show an excellent agreement with the …

… 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 …

… for prediction of API solvation energy in various solvents. KFold technique was used for
validation of the model in which 1/3 of the data was used for validation of the trained neural …

… solvation model developed by Cramer coworkers,27-30 or the semiempirical versions of the
MST model … have computed the solvation-free energies for an additional validation set of 84 …

… -SAFT and other models treated solvation classically by … modeling properties of non-aqueous
electrolyte systems. The new methodology within the ePC-SAFT framework is validated …

… the solvation analysis, we also construct a nonpolar solvation … by using the geometric measure
theory. At a fixed temperature… To further validate the proposed nonlinear Poisson model, …

… and the validation of the resulting AM1-BCC charge model. … Once parameterized, a validation
procedure consisting of FF … solvation was used to verify the quality of the charge model. …

… and solvation models, and, ii) presents a thoroughly validated scheme for the efficient and
accurate prediction of polymerization rates. For this benchmark, polymerization (ie, radical …

… validate an expanded version of a recently developed reaction mechanism describing
liquid-phase decomposition of RDX. The validation … The choice of solvation model and the solvent …