Aleksandr V. Marenich

TL;DR: The SMD model may be employed with other algorithms for solving the nonhomogeneous Poisson equation for continuum solvation calculations in which the solute is represented by its electron density in real space, including, for example, the conductor-like screening algorithm.

TL;DR: A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided in this paper, covering approximately the last seven years, including developments in density functional theory and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces.

TL;DR: It is concluded that using partition functions computed for molecules optimized in solution is a correct and useful approach for averaging over solute degrees of freedom when computing free energies of solutes in solution, and it is moreover recommended for cases where liquid and gas-phase solute structures differ appreciably or when stationary points present in liquid solution do not exist in the gas phase.

TL;DR: The CM5 model predicts dipole moments for the tested molecules that are more accurate on average than those from the original Hirshfeld method or from many other popular schemes including atomic polar tensor and Löwdin, Mulliken, and natural population analyses.

TL;DR: A new universal continuum solvation model (where "universal" denotes applicable to all solvents), called SM8, is presented, and it improves on earlier SMx universal solvation models by including free energies of solvation of ions in nonaqueous media in the parametrization.