We address the paradoxical fact that the concept of a covalent bond, a cornerstone of
chemistry which is well resolved computationally by the methods of quantum chemistry, is …

The discovery that the commercial rubber antidegradant 6PPD reacts with ozone (O3) to
produce a highly toxic quinone (6PPDQ) spurred a significant research effort into nontoxic …

Random phase approximation (RPA) electron correlation methods have gained in popularity
in the recent years. A number of RPA correlation energy variants emerged in the Kohn …

Spin-Coupled Generalized Valence Bond (SCGVB) theory provides the foundation for a
comprehensive theory of the electronic structure of molecules. SCGVB theory offers a …

An adiabatic connection (AC) formula for the electron correlation energy is derived for a
broad class of multireference wave functions. The AC expression recovers dynamic …

This Perspective outlines a panoramic description of the nature of the chemical bond
according to valence bond theory. It describes single bonds and demonstrates the existence …

We study the performance of multiconfiguration pair-density functional theory (MC-PDFT)
and multireference perturbation theory for the computation of the bond dissociation energies …

The present study focuses on the Be 2+⁠, Be 2, Be 2−⁠, and Be 3 species with the aim to
unveil their bonding pattern. The ground states of the above molecules are examined mainly …

Incremental Full Configuration Interaction (iFCI) reaches high accuracy electronic energies
via a many-body expansion of the correlation energy. In this work, the Perfect Pairing (PP) …

This study explores open-shell biradical and polyradical molecular compounds based on
extended multireference (MR) methods (MR-configuration interaction with singles and …