Building on the SVPE (surface and volume polarization for electrostatics) model for
electrostatic contributions to the free energy of solvation with explicit consideration of both …

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

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 …

We present a new model for predicting aqueous free energies of solvation based entirely on
geometry-dependent atomic surface tensions. The model is especially suited for rapid …

We present a new continuum solvation model based on the quantum mechanical charge
density of a solute molecule interacting with a continuum description of the solvent. The …

In the current work, an empirical solvation model based on accessible surface areas was
reported, which can be used to predict the solvation free energies for both organic and …

Solvation effects are essential components of all liquid-state chemistry, and it is impossible
to understand liquid-phase organic, biological, or inorganic chemistry without including …

Theories of solvation free energies often involve electrostatic potentials at the position of a
solute charge. Simulation calculations that apply cutoffs and periodic boundary conditions …

We propose an efficient and accurate non‐iterative method, dubbed uESE, for calculating
solvation free energies. Apart from a COSMO‐like electrostatic term, the model takes into …

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 …