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 …

Spin crossover compounds are a diverse class of switchable materials with applications
ranging from data storage devices to sensors. Iron (III) spin crossover complexes have …

Naturally occurring enzymes can be a source of unnatural reactivity that can be molded by
directed evolution to generate efficient biocatalysts with valuable activities. Owing to the lack …

A detailed understanding of the properties of electronic excited states and the reaction
mechanisms that molecules undergo after light irradiation is a fundamental ingredient for …

The accurate description of open‐shell molecules, in particular of transition metal complexes
and clusters, is still an important challenge for quantum chemistry. Although density …

To fully characterize the CoIII–'nitrene radical'species that are proposed as intermediates in
nitrene transfer reactions mediated by cobalt (II) porphyrins, different combinations of cobalt …

The accuracy of relative spin-state energetics predicted by selected quantum chemistry
methods: coupled cluster theory at the CCSD (T) level, multiconfigurational perturbation …

Iron complexes are important spin crossover (SCO) systems with vital roles in oxidative
metabolism and promising technological potential. The SCO tendency depends on the free …

Conspectus The great diversity and richness of transition metal chemistry, such as the
features of an open d-shell, opened a way to numerous areas of scientific research and …

The energies of different spin multiplicities of a range of iron complexes are computed using
modern density functional theory (DFT) methods of the generalized gradient approximation …