Charged excitations are electronic transitions that involve a change in the total charge of a
molecule or material. Understanding the properties and reactivity of charged species …

The electronic structure of biradicals is characterized by the presence of two unpaired
electrons in degenerate or near‐degenerate molecular orbitals. In particular, some of the …

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

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 …

This work examines the accuracy and precision of x-ray absorption spectra computed with a
multireference approach that combines generalized active space (GAS) references with the …

We present a new theoretical approach for the simulations of X-ray photoelectron spectra of
strongly correlated molecular systems that combines multireference algebraic diagrammatic …

Multi-configuration pair-density functional theory (MC-PDFT) has proved to be a powerful
way to combine the capabilities of multi-configuration self-consistent-field theory to represent …

In this article we describe the unique insights into the electronic structure of molecules
provided by generalized valence bond (GVB) theory. We consider selected prototypical …

Methods rooted in the density functional theory and in the coupled cluster ansatz were
employed to investigate the cycloaddition reactions to ethylene and acetylene of 1, 3‐dipolar …

We investigate two limits in open-shell diradical systems: O 3, in which the interesting
orbitals are in close proximity to one another, and (C 21 H 13) 2, where there is a significant …