… Prior to the investigation of molecular entropies, conformational energies obtained with the
GFN methods in combination with ALPB implicit solvation were cross-validated against higher…

… Implicit solvation models play a prominent role in quantum chemistry. This model mimics
the … study of metformin with water was performed with Solvation model based on density (SMD) …

… We propose a predictive Density Functional Theory (DFT) for the calculation of solvation
free energies. Our approach is based on a Helmholtz free-energy functional that is consistent …

… 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…

… approaches, computational tools are still far from routinely integrating solvation features …
models, which calculate the relative binding free energy contributions resulting from solvation 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, 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 …

… 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 …

… solvation energy in ACN, DMSO, and water on our validation holdout sets: (a,c) a model which
learns the solvation … and (b,d) a model which predicts solvation energy by summing over …

… 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 …