This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …

This review on continuum solvation models has been preceded in Chemical Reviews by
others addressing the same subject. They are due to Tomasi and Persico1 (published in …

The conductor-like polarizable continuum model (CPCM) using several cavity models is
applied to compute aqueous solvation free energies for a number of organic molecules (30 …

We derive a consistent approach for predicting the solvation free energies of charged
solutes in the presence of implicit and explicit solvents. We find that some published …

This paper reviews several p K a calculation strategies that are commonly used in aqueous
acidity predictions. Among those investigated were the direct or absolute method, the proton …

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 …

The p K a's of substituted thiols are important for understanding their properties and
reactivities in applications in chemistry, biochemistry, and material chemistry. For a …

Aqueous acid dissociation free energies for a diverse set of 57 monoprotic acids have been
calculated using a combination of experimental and calculated gas and liquid-phase free …

The complete basis set method CBS-QB3 was used in conjunction with the CPCM solvation
model to predict both the absolute and relative p K a's of 12 nucleophilic carbenes in …

Acid dissociation constants, or pKa values, are essential for understanding many
fundamental reactions in chemistry. These values reveal the deprotonation state of a …