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

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

Careful analysis and comparison of the available acidity data of HCl, HBr, HI, HClO4, and
CF3SO3H in water, dimethyl sulfoxide (DMSO), and gas-phase has been carried out. The …

The S12L test set for supramolecular Gibbs free energies of association Δ G a (Grimme, S.
Chem. Eur. J. 2012, 18, 9955− 9964) is extended to 30 complexes (S30L), featuring more …

A recently published theoretical approach employing a nondynamic structure model using
dispersion-corrected density functional theory (DFT-D3) to calculate equilibrium free …

The field of quantum chemistry experienced huge progress in the past two decades. The
drivers for this have been the availability of more and more powerful computer hardware, the …

Computational prediction of condensed phase acidity is a topic of much interest in the field
today. We introduce the methods available for predicting gas phase acidity and pKas in …

We present a theoretical/computational framework for accurate calculation of hydration free
energies of ionized molecular species. The method is based on a molecular theory, 3D …

We present an efficient method with adjustable parameters for calculating the hydration free
energy of molecules and ions using the gas-phase geometry and atomic charges. In most …

Physically accurate continuum solvent models that can calculate solvation energies are
crucial to explain and predict the behavior of solute particles in water. Here, we present such …