We examine the effects of low-temperature, or ∆n = 0, dielectronic recombination (DR) on the ionization balance of the Fe M-Shell (Fe IX through Fe XVI). Since ∆n = 0 rates are not available for these ions, we have derived estimates based on the existing rates for the first four ionization states of the CNO sequence and newly calculated rates for L-shell ions of 3rd row elements and Fe. For a r...

The diffusion of transition metal solutes in nickel has been studied using quantum-mechanical first principles methods, and the predictions compared critically with the experimental data available in the literature. For the 4d and 5d rows which contain Ru and Re respectively, diffusion rates are largest for elements at the far west and far east of the d-block of transition metals. The calculati...

We present a new formulation of ab initio molecular dynamics which exploits the efficiency of plane waves in adaptive curvilinear coordinates, and thus provides an accurate treatment of first-row elements. The method is used to perform a molecular dynamics simulation of the CO2 molecule, and allows to reproduce detailed features of its vibrational spectrum such as the splitting of the Raman σ g...

Light, inexpensive, effective: Nanostructured Co(3)O(4) clusters (see picture) in mesoporous silica are the first example of a nanometer-sized multielectron catalyst made of a first-row transition-metal oxide that evolves oxygen from water efficiently. The nanorod bundle structure of the catalyst results in a very large surface area, an important factor contributing to the high turnover frequency.

A theoretical study of geometry, stability, electronic structure, and magnetic property neutral Al16M clusters with M being a first-row 3d transition metal atom, including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, are investigated in this using quantum chemical approaches. The favor three kind structures based on pure Al17 framework, two exohedral doped isomers one endohedral structure. There is c...

The ubiquity of carbon halogen bonds in the structural core numerous biomolecules and pharmaceuticals along with their role as synthetic precursors various organic reactions makes halides a crucial class compounds. Consequently, synthesis high regioselectivity is paramount importance chemistry. In nature, selective halogenation achieved by metalloenzymes efficiency involving high-valent iron-ox...