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 …

Among the diverse and ever-expanding array of approaches to the electronic structure
problem, the rise of approximate density functional theory (DFT) as the method of choice for …

Ab initio calculations of effective exchange interactions between spins are performed for H–
H, H–He–H and a simplified model of binuclear manganese oxide, Mn2O2, by using the …

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

Ammonia (NH3) is the main raw material for the organic chemical industry and a critical
feedstock for the fertilizer industry with great significance for the global economy. The NH3 …

The application of theoretical methods based on the density functional theory with hybrid
functionals provides good estimates of the exchange coupling constants for polynuclear …

The structures and the O—O and M—O bonding characters of a series of reported side-on
(η2) 1: 1 metal complexes of O2 are analyzed by using density functional theory …

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

The effect of the correction of the self-interaction error on the calculation of exchange
coupling constants with methods based on density-functional theory has been tested in …

A brief survey is provided of single-molecule magnets (SMMs), or molecular nanomagnets.
The [Mn12O12 (O2CR) 16 (H2O) 4](Mn12; R= various) family of SMMs continues to be the …