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

Hybrid discrete‐continuum approaches for solvation have been widely applied for diverse
problems in chemistry suck as pKa calculation in aqueous and nonaqueous solvents …

The liquid electrolyte in a lithium–sulfur battery is important for the dissolution–deposition
reaction through the solubility of polysulfides. To get insight into the sulfur chemistry …

Acid–base properties of molecules in nonaqueous solvents are of critical importance for
almost all areas of chemistry. Despite this very high relevance, our knowledge is still mostly …

The absolute solvation energies (free energy and enthalpy) of the proton in solution is of
great importance for biological and chemical processes in that solution. The absolute …

The free energy profile of the piperidine catalyzed Knoevenagel condensation reaction of
acetylacetone with benzaldehyde has been obtained by theoretical calculations. 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 …

In this work, the interaction nature between [BMIM]+[AlCl4]− ionic liquid (IL) and aromatic
sulfur compounds (thiophene, benzothiophene, and dibenzothiophene) has been studied by …

We report a new supramolecular porous crystal assembled from fused macrocycle-cage
molecules. The molecule comprises a prismatic cage with three macrocycles radially …

An alternative continuum model implementation is reported. The electrostatic contribution to
the solvation Gibbs free energy utilizes the noniterative conductor-like screening model of …