This review provides an overview and an update on how single-atom catalysis can be
achieved at a strictly molecular level by performing well-designed gas-phase experiments …

Conspectus This Account outlines interplay of theory and experiment in the quest to identify
the reactive-spin-state in chemical reactions that possess a few spin-dependent routes …

The study of C–H bond activation reactions by nonheme FeIVO species with nine
hydrocarbons shows that the kinetic isotope effect (KIE) involves strong tunneling and is a …

This essay tells the story of the conception of the Two‐State Reactivity (TSR) notion. Since
scientific career is part of life's flow, the story blends sub‐stories of scientific colleagues and …

We show how the powerful combination of temperature-dependent kinetics coupled with
detailed statistical modeling can be used to derive dynamical information about transition …

The reactions of Ta+ and Nb+ with CO2 proceed only by a highly efficient oxygen atom
transfer reaction to the respective oxide at room temperature in the gas phase. Although the …

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 …

We revisit the naked transition metal cation (Ti+) and methanol reaction and go beyond the
standard Landau–Zener (LZ) picture when modeling the intersystem crossing (ISC) rate …

Extensive density functional theory (DFT) calculations using the B3LYP functional were used
to explore the sextet and quartet energy potential energy surfaces (PESs) of the title …

The reaction between Ti+ and methanol (CH3OH) is a model system for competition
between activation of C− O, C− H, and O− H bonds and of the role of excited electronic …