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 …

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 …

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

Magnetic coupling constants (2 J) of hydroxo-and alkoxo-bridged copper binuclear
compounds have been evaluated to determine the accuracy of different density functional …

Abstract Na 2 IrO 3, a honeycomb 5d 5 oxide, has been recently identified as a potential
realization of the Kitaev spin lattice. The basic feature of this spin model is that for each of …

The effect of structural parameters on the exchange coupling constant of the title complexes
of Cu (II), Ni (II), and Mn (II) is studied by means of density functional calculations on model …

The influence of the simplifications introduced by modeling a molecular structure on the
exchange coupling constant is studied for hydroxo-bridged Cu (II) binuclear complexes. This …

This paper reports a detailed theoretical study of the interaction between a central low-spin
d8 nickel ion and two N, N-coordinating diiminobenzosemiquinonate (1-) ligands in a …

Two effective computational approaches for the study of magnetic exchange interactions in
large molecules are discussed and tested on a number of model systems, namely, broken …

The syntheses and characterization of a series of binuclear µ-oxalato complexes of the
general type [(N) 4M-(C204) M (N) 4] 2+, where M is Mn", Fe11, Co11, Ni11, Cu11, and …