The importance of the selective activation of alkanes for science and technology in the
forthcoming decades does not need to be explicitly pointed out in this thematic issue of …

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 …

The reaction FeO++ H2→ Fe++ H2O is a simple model for hydrogen abstraction processes
in biologically important heme systems. The geometries of all relevant stationary points on …

The accuracy of Kohn–Sham density functional theory depends strongly on the
approximation to the exchange-correlation functional. In this work, we present a new …

We present a detailed analysis of the addition-elimination reaction pathways for the gas-
phase conversion of molecular hydrogen and methane on FeO+ to water and methanol …

Through a variety of highly correlated methods combined with large basis sets we have
studied the electronic structure of FeO, FeO+, and FeO−. In particular, we have constructed …

The ground and lower excited states of Fe2, Fe2-, and FeO+ were studied using a number of
density functional theory (DFT) methods. Specific attention was paid to the relative state …

The way to improve Kohn–Sham density functional theory is to improve the exchange–
correlation functionals, and functionals have been successively improved by adding new …

Photoionization efficiency curves were measured for gas-phase FeO and CuO using tunable
vacuum-ultraviolet radiation at the Advanced Light Source. The molecules are prepared …

For approximate density functional theory (DFT) to be useful in catalytic applications of
transition metal complexes, modeling strategies must simultaneously address electronic …