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

In this tutorial review, we show how Time-Dependent Density Functional Theory (TD-DFT)
has become a popular tool for computing the signatures of electronically excited states, and …

DFTB+ is a versatile community developed open source software package offering fast and
efficient methods for carrying out atomistic quantum mechanical simulations. By …

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 report re-optimization of a recently proposed long-range corrected (LC) hybrid density
functional [J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 2008, 128, 084106] to include …

A general scheme for systematically modeling long-range corrected (LC) hybrid density
functionals is proposed. Our resulting two LC hybrid functionals are shown to be accurate in …

Luminescent complexes of heavy metals such as iridium, platinum, and ruthenium play an
important role in photocatalysis and energy conversion applications as well as organic light …

The field of chiral inorganic nanostructures is rapidly expanding. It started from the
observation of strong circular dichroism during the synthesis of individual nanoparticles …

The Born–Oppenheimer approximation underlies much of chemical simulation and provides
the framework defining the potential energy surfaces that are used for much of our pictorial …

Since the electronic Schrödinger equation (SE) was first written down, it was clear that it
cannot be solved exactly for real molecular systems due to the electron-electron interaction …