… In computer simulations of solvation effects on chemical reactions, continuum modeling …
As effective techniques, such implicit solvation models always depend on a number of …

… developed in the present study improve the accuracy of widely accepted continuum solvation
models by almost one order of magnitude with almost no additional computational costs. A …

… Many approaches have been used to improve the accuracy of implicit solvent models … , and
changing the level of theory for the solvation calculations. Here, we compare these strategies …

… of solvation environments are often needed across chemistry, biology, and engineering.
Toward practical modeling of local solvation … approach for calculating single-ion solvation free …

… exhibited slightly larger deviations because the models have never been … for solvation
free energies. In general, the dielectric models are constructed as “universal” solvation models; …

… structure calculations with solvation models. The charge of the … Here, we review two solvation
models: the continuum model, … Specifically, we review two different solvation models: the …

… In examining smooth continuum solvation models, we will be … approaches, for the sake of
providing specific examples and to simplify the discussion, we will here focus on two models …

… The best approach to modelling these real ions we believe is to find the closest model
forcefield to the true interactions so that the real hydration structure is matched as closely as …

… Here, we develop machine learning models of solvation energies to … models that require
only the molecular graph as inputs. Our models are trained on a new database of solvation …

… Extensive data sets containing 8366 solute parameters, 20,253 solvation free energies,
and 6322 solvation enthalpies are compiled in this work to train the models. The three models …