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 …

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Transition-metal centers are the active sites for a broad variety of biological and inorganic
chemical reactions. Notwithstanding this central importance, density-functional theory …

Natural dyes might be more environmentally sustainable compared to their synthetic
counterparts, however in general their performance is worse. Therefore, typically metallic …

Recent progress in the gas‐phase activation of methane is discussed. We demonstrate that
cluster size, charge state, and ligands crucially affect both the reactivity and selectivity of …

The usefulness of aromaticity/antiaromaticity concepts to foresee structural stability patterns
and salient features of the electronic structure of small inorganic and all-metal rings has …

Vanadium oxides are employed as efficient oxidation catalysts in various processes such as
the oxidative dehydrogenation of propane and the formation of maleic anhydride from …

In light-emitting electrochemical cells, the lifetime of the device is intrinsically linked to the
stability of the phosphorescent emitter. In this study, we present a series of ionic iridium (III) …

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 …

The spin-conserving density matrix functional theory is used to propose an improved natural
orbital functional. The Piris reconstruction functional, PNOF, which is based on an explicit …