Quantitative estimates of reaction barriers are essential for developing kinetic mechanisms
and predicting reaction outcomes. However, the lack of experimental data and the steep …

Roaming is a recently verified unusual pathway to molecular products from unimolecular
dissociation of an energized molecule. Here we present the evidence for this pathway for …

Although experimental methods can be used to obtain the quantitative kinetics of
atmospheric reactions, experimental data are often limited to a narrow temperature range …

Specialized computational chemistry packages have permanently reshaped the landscape
of chemical and materials science by providing tools to support and guide experimental …

A priori rate predictions for gas phase reactions have undergone a gradual but dramatic
transformation, with current predictions often rivaling the accuracy of the best available …

Kinetics provides the fundamental parameters for elucidating sources and sinks of key
atmospheric species and for atmospheric modeling more generally. Obtaining quantitative …

Criegee intermediates in the atmosphere serve as oxidizing agents to initiate aerosol
formation, which are particularly important for atmospheric modeling, and understanding …

Rh-catalyzed C–H insertion reactions to form β-lactones suffer from post-transition state
bifurcations, with the same transition states leading to ketones and ketenes via …

A special type of C–H functionalization can be achieved through C–H insertion combined
with Cope rearrangement (CHCR) in the presence of dirhodium catalysts. This type of …

The open‐source statistical mechanics software described here, Arkane–Automated
Reaction Kinetics and Network Exploration–facilitates computations of thermodynamic …