It is proposed that spin-crossing effects can dramatically affect reaction mechanisms, rate
constants, branching ratios, and temperature behaviors of organometallic transformations …

Gas‐phase experiments with state‐of‐the‐art techniques of mass spectrometry provide
detailed insights into numerous elementary processes. The focus of this Review is on …

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

Quintet oxoiron (IV) intermediates are often invoked in nonheme iron enzymes capable of
performing selective oxidation, while most well-characterized synthetic model oxoiron (IV) …

The Account discusses the phenomenon of two-state reactivity (TSR) or multistate reactivity
(MSR) in high-valent metal–oxo reagents, projecting its wide-ranging applicability starting …

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 …

An extensive introduction to spin-orbit coupling (SOC) is presented, starting from a
discussion of the phenomenological operators and general chemical importance of SOC to …

The activation of carbon dioxide (CO2) by a transition-metal cation in the gas phase is a
unique model system for understanding single-atom catalysis. The mechanism of such …

Many chemical reactions involve one or more changes in the total electronic spin of the
reacting system as part of one or more elementary steps. Computational and theoretical …

Density functional theory is used to explore the mechanisms of alkane hydroxylation for four
synthetic non-heme iron (IV)− oxo complexes with three target substrates (Kaizer, J.; Klinker …