… as well as on examples of solvation free energies, host–… useful when validation using
experimental data or rigorous theoretical … of explicit and implicit solvation methods for free energy …

… on its influence on the solvation shell. Employing a comprehensive array of ex situ techniques
and theoretical calculations, we scrutinize the chemical environment of solvated species. …

… prediction currently cannot be described adequately by any single model. We have … obtained
outcomes can further be used to validate and explore other solvates, which complement the …

… From the ground-state sampling, these solvation shells are … We validated the choice of two
different functionals for the … with an hybrid implicit/explicit model of solvation to unveil the role …

… Notice that as the underlying molecular model is the same in polar soft-SAFT and in the …
detect any limitation the theory for the polar term may have. Once the theory is validated from the …

The recovery of furfural is crucial in reducing reliance on fossil fuels. However, current recovery
techniques are inefficient and often use volatile organic compounds (VOCs). In this study…

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

… -dependent ion–water contribution is obtained by the Born solvation model, 52 … For this,
the chemical potential expressions from MSA theory are used, which are validated by bulk MC …

… models derived in this study, it was observed that hyperparameters played an important role
in model validation … lowest validation error is saved together with the corresponding trained …

… 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 …