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

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 …

Develo** accurate quantum chemical approaches for calculating p K as is of broad
interest. Useful accuracy can be obtained by using density functional theory (DFT) in …

Molecular-level understanding and characterization of solvation environments are often
needed across chemistry, biology, and engineering. Toward practical modeling of local …

We report a detailed investigation of the potential of Fe (III) complexes with H4EDTA
derivatives containing different spacers as magnetic resonance imaging (MRI) contrast …

Solvation free energies can be advantageously estimated by cluster-continuum approaches.
They proved useful especially for systems with high charge density. However, the clusters …

Conspectus Mercury (Hg) is a global environmental contaminant. Major anthropogenic
sources of Hg emission include gold mining and the burning of fossil fuels. Once deposited …

The chemical speciation and bioavailability of mercury (Hg) is markedly influenced by its
complexation with naturally dissolved organic matter (DOM) in aquatic environments. To …

Understanding the solvation process requires an understanding of how the solvent affects
the molecular cluster configurations. The current study examined the impact of solvents on …

Mercury (Hg) is a major global pollutant arising from both natural and anthropogenic
sources. Defining the factors that determine the relative affinities of different ligands for the …