Atomic clusters, consisting of a few to a few thousand atoms, have emerged over the past 40
years as the ultimate nanoparticles, whose structure and properties can be controlled one …

Dioxygen binding and activation at metal centers are of major importance in a wide range of
catalytic and biological processes. Metal oxides and dioxygen complexes are potential …

Atomic clusters composed of homo or heteroatomic species constitute an intermediate
phase of matter where every atom counts and whose properties depend on their size …

Most electrolytes currently used in Li‐ion batteries contain halogens, which are toxic. In the
search for halogen‐free electrolytes, we studied the electronic structure of the current …

Alkali metal cations and halogen anions are well-known components of salts. New classes
of molecules referred to as superalkalis and superhalogens exist whose properties …

Electron affinity (EA), defined as the amount of energy necessary to remove an electron from
an anion, plays a dominant role in reactivity. This is evidenced by halogen atoms, whose …

The electronic and geometrical structures of the ground and excited states of the 3d-metal
dioxides ScO2, TiO2, VO2, CrO2, MnO2, FeO2, CoO2, NiO2, CuO2, and ZnO2 along with …

The electronic structure of CrO n− and CrO n (n= 1–5) was investigated using anion
photoelectron spectroscopy and density functional theory. Photoelectron spectra of CrO n …

Equilibrium geometries and ground state spin multiplicities of neutral and anionic coinage
metal fluoride XF n clusters (X= Cu, Ag, and Au; n= 1− 7) are obtained from density …

Super-alkalis are clusters of atoms. With ionization potentials smaller than those of the alkali
atoms, they are playing an increasing role in chemistry as highlighted by recent applications …