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

Conspectus Given the universal importance of electrolyte solutions, it is natural to expect
that we have a nearly complete understanding of the fundamental properties of these …

An automated and broadly applicable workflow for the description of solvation effects in an
explicit manner is introduced. This method, termed quantum cluster growth (QCG), is based …

Recent techniques of computational electrochemistry can yield redox potentials with
accuracy as good as 0.1 V. Yet, many such methods are not universal, easy to use, or …

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

Electrolyte solutions play a vital role in a vast range of important materials chemistry
applications. For example, they are a crucial component in batteries, fuel cells …

Gibbs free energies for Li+ solvation in water, methanol, acetonitrile, DMSO,
dimethylacetamide, dimethoxyethane, dimethylformamide, gamma-butyrolactone, pyridine …

Single-electron transfer is a major aqueous-phase reaction mechanism commonly used in
environmental engineering and natural processes such as aquatic photochemistry and …

Conspectus Aqueous-phase free radicals such as reactive oxygen, halogen, and nitrogen
species play important roles in the fate of organic compounds in the aqueous-phase …

The CuF species in acetonitrile solution is a potential intermediate in copper catalyzed
fluorination. In the process, different species such as Cu+, Ag+, CuF and AgF could be …