We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

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 …

Azido has been one of the well used bridging ligands in the construction of magnetic
molecule materials, which has stimulated considerable interest in magnetochemistry. This …

Density functional theory and complete active space self-consistent field computations are
applied to elucidate the singlet diradical character of square planar, diamagnetic nickel …

In the development of two‐qubit quantum gates, precise control over the intramolecular spin‐
spin interaction between molecular spin units plays a pivotal role. A weak but measurable …

Magnetic lanthanide–transition-metal hybrid materials have enjoyed increasing attraction
because they not only provide examples for studying magnetic coupling involving …

The azide ligand has been receiving intense attention in the rapid growth of literature in the
field of molecular magnetism. Primarily, azide ion functions as a bridging ligand and …

Accurate estimates of the magnetic coupling in binuclear complexes can be obtained from
ab initio configuration interaction (CI) calculations using the difference dedicated CI …

A computational study of the exchange coupling is presented for a selected sample of
carboxylato‐bridged dinuclear copper (ii) compounds. Model calculations have been used …