Heteroatom-centered diradical (oid) s have been in the focus of molecular main group
chemistry for nearly 30 years. During this time, the diradical concept has evolved and the …

Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …

Having served as a playground for fundamental studies on the physics of d and f electrons
for almost a century, magnetic molecules are now becoming increasingly important for …

This article presents a perspective on Kohn-Sham density functional theory (KS-DFT) for
electronic structure calculations in chemical physics. This theory is in widespread use for …

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 …

We introduce a new family of complexes with the general formula [Ru n (tda)(py) 2] m+(n= 2,
m= 0, 1; n= 3, m= 1, 2+; n= 4, m= 2, 3 2+), with tda2–being [2, 2′: 6′, 2 ″-terpyridine]-6, 6 …

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 …

Single-molecule magnets (SMMs) are a fascinating class of molecular materials that display
slow relaxation of magnetization because of an intrinsic energy barrier (Ueff) to spin …

Photosystem II (PSII) catalyzes light-driven water oxidization, releasing O2 into the
atmosphere and transferring the electrons for the synthesis of biomass. However, despite …

Copper (II)-mediated C–H oxidation is the subject of extensive interest in synthetic
chemistry, but the mechanisms of many of these reactions are poorly understood. Here, we …