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 …

It is difficult to overestimate the impact that density functional theory has had on
computational quantum chemistry over the last two decades. Indeed, this period has seen it …

Density Functional Theory has become very widely used to study the electronic structure
and related properties of transition metal complexes. Despite the many successes obtained …

Density functional theory (DFT) and density functional theory/molecular mechanics
(DFT/MM) methods are useful tools in modern homogeneous catalysis. Calculation, with its …

Although density functional theory is widely used in the computational chemistry community,
the most popular density functional, B3LYP, has some serious shortcomings:(i) it is better for …

Over the last twenty years, developments of the ab initio metho dologies and of the
computing capacities have progressively turned quantum chemistry into a predictive tool for …

Many reactions of transition metal compounds involve a change in spin. These reactions
may proceed faster, slower—or at the same rate as—otherwise equivalent processes in …

Density functional theory (DFT) of electronic structure has made an unparalleled impact on
the application of quantum mechanics to interesting and challenging problems in chemistry …

This review provides a detailed account of density functional theory (DFT) and its application
to the calculation of molecular properties of inorganic compounds. After introducing some …

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 …