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

Electronic resonances are states that are unstable towards loss of electrons. They play
critical roles in high-energy environments across chemistry, physics, and biology but are …

Molecular orbital framework is of central importance in chemistry. Often used by chemists
and physicists to gain insight into molecular properties, Hartree–Fock or Kohn–Sham …

Dissociative electron attachment, that is, the cleavage of chemical bonds induced by low-
energy electrons, is difficult to model with standard quantum-chemical methods because the …

We report a combined experimental and theoretical investigation of electron–molecule
interactions using pyrrole as a model system. Experimental two-dimensional electron energy …

Anion resonances are formed as metastable intermediates in low-energy electron-induced
reactions. Due to the finite lifetimes of resonances, applying standard Hermitian formalism …

The PUREX solvent extraction process, widely used for recovering uranium and plutonium
from spent nuclear fuel, utilizes an organic solvent composed of tributyl phosphate (TBP) …

Despite the continuous development of theoretical methodologies for describing
nonadiabatic dynamics of molecular systems, there is a lack of approaches for processes …

We present a method for locating non-Hermitian degeneracies, called exceptional points
(EPs), and minimum-energy EPs between molecular resonances using the complex …

We present the theory for the evaluation of nonadiabatic couplings (NACs) involving
resonance states within the complex absorbing potential equation-of-motion coupled-cluster …