… model” (EC-RISM) integral equation theory is reviewed in the context of applying it as a solvation
model for … calculations of electronic and solvation structure around dissolved molecules …

… In this work, the transferability of the model is tested by excluding specific … and validation
sets. The transferability of the pre-trained models is compared to the transferability of the models …

… and validation stage for all … model for the enthalpy of vaporization and self-solvation free
energy of alcohols with and without applying polarization corrections. The original TraPPE model…

… The Li + solvation model is applicable to describe the solvation structure of the electrolyte
over a … Likewise, a similar method and results were also validated in calcium-ion batteries. For …

… intrinsic limits of continuum solvation models, it is reasonable to … -bonded to the carbonyl in
the model. In doing so, the various … In this contribution, the validation of the cLR 2 protocol, the …

… In this work, we describe the extension of our solvation model … We further validate the model
by comparison with existing … However, in our validation calculations and applications, we …

… For the calculation of solvation free energies of small and relatively rigid solute molecules,
which is the focus of this work, the sampling of the phase space and the free energy estimate …

… , with accurate and robust models lacking. This first part of the study aimed to investigate
linear solvation energy relationships (LSERs) as high performing models for the prediction of …

… 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 …