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 applied the solvation models SM8, SM8AD, and SMD in combination with the Minnesota
M06-2X density functional to predict vacuum-water transfer free energies (Task 1) and …

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 …

A new charge model, called Charge Model 4 (CM4), and a new continuum solvent model,
called Solvation Model 6 (SM6), are presented. Using a database of aqueous solvation free …

Calculation of the solvation free energy of ionic molecules is the principal source of errors in
the quantum chemical evaluation of p K a values using implicit polarizable continuum …

The PM6 implementation in the GAMESS program is extended to elements requiring d-
integrals and interfaced with the conducter-like polarized continuum model of solvation …

In recent years, there has been a surge of interest in developing theoretical models for
studying solvation effects because most chemical and biological processes occur in …

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 …

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