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 availability of X‐ray light sources with increased resolution and intensity has provided a
foundation for increasingly sophisticated experimental studies exploiting the spectroscopy of …

A two-component contour deformation (CD) based GW method that employs frequency
sampling to drastically reduce the computational effort when assessing quasiparticle states …

The lack of particle–hole attraction and orbital relaxation within time-dependent density
functional theory (TDDFT) lead to extreme errors in the prediction of K-edge X-ray …

The structure and dynamics of liquid water continue to be debated, with insight provided by,
among others, X-ray emission spectroscopy (XES), which shows a split in the high-energy …

We report the development and benchmark of multireference algebraic diagrammatic
construction theory (MR-ADC) for the simulations of core-excited states and X-ray absorption …

We simulate X-ray absorption spectra at elemental K-edges using time-dependent density
functional theory (TDDFT) in both its conventional linear-response implementation and its …

The impact of the Tamm–Dancoff approximation (TDA) for time-dependent density functional
theory (TDDFT) calculations of X-ray absorption and X-ray emission spectra (XAS and XES) …

Methods for computing X-ray absorption spectra based on a constrained core hole (possibly
containing a fractional electron) are examined. These methods are based on Slater's …

Inverse vulcanization is a promising route to stabilize sulfur in lithium–sulfur batteries, but
the resulting sulfur strand lengths in the materials are elusive. We address the strand length …