Heteroatom-centered diradical (oid) s have been in the focus of molecular main group
chemistry for nearly 30 years. During this time, the diradical concept has evolved and the …

Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …

Singlet fission (SF) is a photophysical downconversion pathway, in which a singlet excitation
transforms into two triplet excited states. As such, it constitutes an exciton multiplication …

This article presents a perspective on Kohn-Sham density functional theory (KS-DFT) for
electronic structure calculations in chemical physics. This theory is in widespread use for …

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 …

Magnetism is a phenomenon that has always captured the imagination of humans. Its
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …

Rare-earth ions are characterized by large unquenched orbital angular momentum
associated with the internal nature of the valence f orbitals. In fact, with the exception of …

The application of broken symmetry density functional calculations to homobinuclear and
heterobinuclear transition metal complexes produces good estimates of the exchange …

The electronic structure and properties of cerium oxides (Ce O 2 and Ce 2 O 3) have been
studied in the framework of the LDA+ U and GGA (PW 91)+ U implementations of density …

The development, characterization, and technological exploitation of new materials,
particularly as components in 'smart'systems, are key challenges for chemistry and physics …