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 …

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 …

An open‐source software library for wavefunction analysis, libwfa, provides a
comprehensive and flexible toolbox for post‐processing excited‐state calculations, featuring …

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

The early Earth, devoid of the protective stratospheric ozone layer, must have sustained an
ambient prebiotic physicochemical medium intensified by the co-existence of shortwave UV …

The importance of including long-range electron–molecule interactions in treatments of
photodetachment and/or photoionization is demonstrated. A combined experimental and …

Anionic states of benzonitrile are investigated by high-level electronic structure methods.
The calculations using equation-of-motion coupled-cluster theory for electron-attached …

Within non-Hermitian quantum mechanics, metastable electronic states can be represented
by isolated L 2-integrable complex-valued wave functions with complex energies. An …

Despite their small size, C2 species pose big challenges to electronic structure methods,
owing to extensive electronic degeneracies and multi-configurational wave functions, which …