This review sets out to understand the reactivity of diradicals and how that may differ from
monoradicals. In the first part of the review, we delineate the electronic structure of a …

Iron–sulfur clusters are a universal biological motif. They carry out electron transfer, redox
chemistry and even oxygen sensing, in diverse processes including nitrogen fixation …

The paper collects the answers of the authors to the following questions: Is the lack of
precision in the definition of many chemical concepts one of the reasons for the coexistence …

Low-valent group 2 (E= Be and Mg) stabilized compounds have been long synthetically
pursued. Here we discuss the electronic structure of a series of Lewis base-stabilized Be …

In this work, we demonstrate how to efficiently compute the one-and two-body reduced
density matrices within the spin-adapted full configuration interaction quantum Monte Carlo …

The paper collects the answers of the authors to the following questions:• What is the
significance of topological approach?• Can new chemical concepts be found by a …

Quantitatively accurate electronic structure calculations rely on the proper description of
electron correlation. A judicious choice of the approximate quantum chemistry method …

The energy usually serves as a yardstick in assessing the performance of approximate
methods in computational chemistry. After all, these methods are mostly used for the …

While modern computational methods can provide us with the wave function of a molecule
in numerical form, most computer programs lack the sophisticated tools needed to extract …

Open-source APOST-3D software features a large number of wavefunction analysis tools
developed over the past 20 years, aiming at connecting classical chemical concepts with the …