Molecular metal oxides or polyoxometalates (POMs) offer unrivaled properties in areas
ranging from catalysis and energy conversion through to molecular electronics, biomimetics …

Nitrogenases are responsible for biological nitrogen fixation, a crucial step in the
biogeochemical nitrogen cycle. These enzymes utilize a two-component protein system and …

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 …

Nanomagnetism is a rapidly expanding area of research which appears to be able to
provide novel applications. Magnetic molecules are at the very bottom of the possible size of …

The magnetic energy levels of a given magnetic solid are closely packed in energy because
the interactions between magnetic ions are weak. Thus, in describing its magnetic …

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 …

Iron–sulfur clusters are a universal biological motif. They carry out electron transfer, redox
chemistry and even oxygen sensing, in diverse processes including nitrogen fixation …

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

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 …

A detailed understanding of the properties of electronic excited states and the reaction
mechanisms that molecules undergo after light irradiation is a fundamental ingredient for …