… To facilitate faster selectivity evaluation of wall-coated, open-tubular columns using the
solvation parameter model a reduced set of calibration compounds is identified and validated for …

… Drude particles in the field of the PB implicit solvation model. The states used to compute the
… residue, with that approximation explicitly validated. The model was tested to predict the pK …

… widely used models in the determination of the solvation free energy (or enthalpy) of the
proton in solutions. For more insights, excellent references describing the models are provided …

… between the two main strategies to tackle solvation effects in quantum calculation. It is …
We validate this new framework onto two usual benchmark systems: a water solvated in …

… This systematic work has significantly contributed to our understanding, among others, of
solvation phenomena and their modeling. It is this kind of holistic approach in the search of …

… The framework is then validated on a test set and applied to the analysis of the solvation
of hydrogen peroxide and methanesulfonic acid in phenol, taken as an illustrative example. …

… data set for the sake of comparison with existing models in the literature, given the limited
size of FreeSolv and the use of a random train/validation/test splitting scheme, we believe that …

… solvation models, such as molecular dynamics coupled with non-polarizable and polarizable
force fields, as well as Car–Parrinello molecular dynamics, to model … results, validating our …

… of the A iso parameter of a solvated spin probe in bulk water … equation theory (EC-RISM,
see below) to describe solvation … with an established continuum solvation model (CPCM), as …

… solvation free energies are nowadays commonly included as target properties in the validation
… fashion, by considering available solvation free energies involving an arbitrary collection …