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

Capturing the evolving geometric and electronic structure in the course of a chemical
reaction or biological process is the principal aim of time-resolved X-ray spectroscopies …

We present a fully analytical implementation of the core–valence separation (CVS) scheme
for the equation-of-motion (EOM) coupled-cluster singles and doubles (CCSD) method for …

Many photoinduced processes including photosynthesis and human vision happen in
organic molecules and involve coupled femtosecond dynamics of nuclei and electrons …

The development of reliable theoretical methods and the provision of efficient computer
programs for the investigation of optical spectra and photochemistry of large molecules in …

Core‐level excitations are generated by absorption of high‐energy radiation such as X‐rays.
To describe these energetically high‐lying excited states theoretically, we have …

The fate of thymine upon excitation by ultraviolet radiation has been the subject of intense
debate. Today, it is widely believed that its ultrafast excited state gas phase decay stems …

Density functional theory (DFT) based modeling of electronic excited states is of importance
for investigation of the photophysical/photochemical properties and spectroscopic …

The performance of several standard and popular approaches for calculating X-ray
absorption spectra at the carbon, nitrogen, and oxygen K-edges of 40 primarily organic …

By means of scanning tunnelling microscopy (STM), complementary density functional
theory (DFT) and X-ray photoelectron spectroscopy (XPS) we investigate the binding and …