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

The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …

A summary of the technical advances that are incorporated in the fourth major release of the
q-Chem quantum chemistry program is provided, covering approximately the last seven …

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 …

Rational construction of the electrode–solution interface where electrochemical processes
occur is of paramount importance in electrochemistry. Efforts to gain better control and …

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

Heavy metal ions and antibiotic contamination have become a major environmental concern
worldwide. The development of efficient recognition strategies of these pollutants at ultra …

Pyridine halogenation reactions are crucial for obtaining the vast array of derivatives
required for drug and agrochemical development. However, despite more than a century of …

An all-atomistic force field (FF) has been developed for fully saturated phospholipids. The
parametrization has been largely based on high-level ab initio calculations in order to keep …

The conductor-like screening model for realistic solvation (COSMO-RS) method has been
established as a novel way to predict thermophysical data for liquid systems and has …