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 …

Intersystem crossing (ISC), formally forbidden within nonrelativistic quantum theory, is the
mechanism by which a molecule changes its spin state. It plays an important role in the …

This review article focuses on the understanding of intersystem crossing (ISC) in molecules.
It addresses readers who are interested in the phenomenon of intercombination transitions …

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

This review aims at providing a broad readership of material and physical chemists, as well
as those interested in ab initio calculations, about recent advances in the fields of dual …

With the aim of completing our previous efforts devoted to local and Rydberg transitions in
organic compounds, we provide a series of highly accurate vertical transition energies for …

Benchmarking is an every-day task in computational chemistry, yet making meaningful
comparisons between different methods is nontrivial. Benchmark studies often focus on the …

Molecular spectral signals can be significantly altered by solvent effects. Among the many
theoretical approaches to this problem, continuum and atomistic solvation models have …

We present an effective computational protocol (cLR2) to describe both solvatochromism
and fluorosolvatochromism. This protocol, which couples the polarizable continuum model …