We present a new set of geometry-based functional forms for parametrizing effective
Coulomb radii and atomic surface tensions of organic solutes in water. In particular, the radii …

We present a new continuum solvation model, called Solvation Model 5.43 R (SM5. 43R).
The model is based on the generalized Born approximation for electrostatics augmented by …

The SM6, SM8, and SMD quantum mechanical aqueous continuum solvation models are
applied to predict free energies of aqueous solvation for 61 molecules in the SAMPL1 test …

We present eight new parameterizations of the SM5. 42R solvation model: in particular we
present parameterizations for HF/MIDI!, HF/6-31G*, HF/6-31+ G*, HF/cc-pVDZ, AM1, PM3 …

We present a new solvation model for predicting free energies of transfer of organic solutes
from the gas phase to aqueous and organic solvents. The model is based on class II …

The pairwise descreening approximation provides a rapid computational algorithm for the
evaluation of solute shape effects on electrostatic contributions to solvation energies. In this …

The generalized Born/surface area (GB/SA) model of Still and co-workers was originally
developed using partial atomic charges for organic molecules and ions from the OPLS …

We present a new self-consistent reaction-field implicit solvation model that employs the
generalized Born approximation for the bulk electrostatic contribution to the free energy of …

The SM5. 4 quantum mechanical solvation model has been extended to calculate free
energies of solvation in virtually any organic solvent. Electrostatics and solute-solvent …

The absolute solvation free energy of 30 univalent ions, mainly organic species, has been
calculated from experimental and theoretical data on proton affinities, aqueous acidity …