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 …

First and second dissociation constants (p K a values) of oxalic acid, malonic acid, and
adipic acid were computed by using a number of theoretical protocols based on density …

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 …

The question of how to compute acidity constants (pKa) treating solvent and solute at the
same level of theory remains of some interest, for example in the case of high or low pH …

We have developed a protocol for computing the acidity constant (p K a) of organic
compounds via ab initio quantum chemistry and continuum solvation methods. Density …

Solvation free energies can now be calculated precisely from molecular simulations,
providing a valuable test of the energy functions underlying these simulations. Here we …

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 …

Continuum solvent calculations of pKas and reduction potentials usually entail the use of a
thermodynamic cycle to express the reaction free energy in terms of gas phase energies and …

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 …

Thermochemical cycles that involve p K a, gas-phase acidities, aqueous solvation free
energies of neutral species, and gas-phase clustering free energies have been used with …