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

A molecule's spectrum encodes information about its structure and electronic properties. It is
a unique fingerprint that can serve as a molecular ID. Quantum chemistry calculations …

Ferroptosis, an iron-dependent regulated cell death process driven by excessive lipid
peroxides, can enhance cancer vulnerability to chemotherapy, targeted therapy and …

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 …

The high-efficient and continuous disinfection of water by photocatalysis is still a challenging
issue. Herein, a target-oriented functionalization was molecularly engineered to turn carbon …

We report the measurement of impulsive stimulated x-ray Raman scattering in neutral liquid
water. An attosecond pulse drives the excitations of an electronic wavepacket in water …

We present a study on basis set effects in correlated calculations of core-level states. While it
is well recognised that the core-level states require using more extensive basis sets than …

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 …

X-ray absorption creates electron vacancies in the core shell. These highly excited states
often relax by Auger decay—an autoionization process in which one valence electron fills …

We report a theoretical investigation and elucidation of the X-ray absorption spectra of
neutral benzene and of the benzene cation. The generation of the cation by multiphoton …