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 …

Computational methods based on density functional theory have been employed to analyze
the magnetic properties of dinuclear bis (phenoxo)-bridged CuII complexes. While the …

The highly reactive binuclear [Cu2O] 2+ active site in copper zeolites activates the inert C–H
bond of methane at low temperatures, offering a potential solution to reduce methane flaring …

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 definition of the van der Waals crust as the spherical section between the atomic radius
and the van der Waals radius of an element is discussed and a survey of the application of …

The review focusses on the fundamental importance of non-covalent interactions in nature
by illustrating specific examples from chemistry, physics and the biosciences. Laser …

The computational approaches that can be used to calculate the spin density distribution in
transition metal compounds are discussed, the characteristic trends involving spin …

Theoretical calculations using density functional methods have been performed on two
dinuclear {NiII–GdIII} and two trinuclear {NiII–GdIII–NiII} complexes having two and three μ …

The application of theoretical methods based on density functional theory using hybrid
functionals and localized, atomic orbital type basis sets is shown to provide good estimates …

Theoretical methods based on density functional theory have been employed to search for
Prussian blue analogues with Curie temperatures higher than the ones reached today. Our …