Open-shell molecules such as radicals, carbenes, and electronically excited-state molecules
exhibit high energies, and thus, in general, they are quite reactive. 1 The short-lived species …

As one of the most significant rare earth oxides, ceria (CeO 2) has attracted much interest
over the past decades. In catalysis, 1, 2 CeO2 serves as a widely used support material and …

The pursuit of single-molecule magnets (SMMs) with better performance urges new
molecular design that can endow SMMs larger magnetic anisotropy. Here we report that two …

Machine generated contents note: Contents:--List of the Main Symbols--1. Magnetism and
Magnetic Susceptibility--2. Molecules Containing a Unique Magnetic Center Without First …

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

Iron-sulfur proteins are found in all life forms. Most frequently, they contain Fe2S2, Fe3S4,
and Fe4S4clusters. These modular clusters undergo oxidation-reduction reactions, may be …

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 …

I. Introduction Approximate density functional theory (DFT) has over the pastdecade
emerged as a tangible and versatile computational method. It has been employed suc …

Starting with spin polarized determinants for an antiferromagnetic transition metal dimer and
spin projected states obtained from them, we show that both superexchange coupling and …

Rare-earth ions are characterized by large unquenched orbital angular momentum
associated with the internal nature of the valence f orbitals. In fact, with the exception of …