This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …

Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …

We present a robust and efficient method to implicitly account for solvation effects in modern
semiempirical quantum mechanics and force fields. A computationally efficient yet accurate …

The application of quantum chemical, automatic multilevel modeling workflows for the
determination of thermodynamic (eg, conformation equilibria, partition coefficients, p K a …

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

We present a group contribution method (SoluteGC) and a machine learning model
(SoluteML) to predict the Abraham solute parameters, as well as a machine learning model …

We present a new continuum solvation model based on the quantum mechanical charge
density of a solute molecule interacting with a continuum description of the solvent. The …

This review on continuum solvation models has been preceded in Chemical Reviews by
others addressing the same subject. They are due to Tomasi and Persico1 (published in …

The conductor-like polarizable continuum model (CPCM) using several cavity models is
applied to compute aqueous solvation free energies for a number of organic molecules (30 …

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 …