Driven by synergic advancements in high performance computing and theory, the capability
to estimate rate constants from first principles has evolved considerably recently. When this …

In this work, we review the state of the art on approaches for the determination of reaction
networks and the real-time monitoring of reactions in complex chemical systems consisting …

Reactive open-shell species, such as radicals and biradicals, are key intermediates in the
formation of (poly) cyclic hydrocarbon species in a variety of interstellar environments …

A new detailed chemical kinetic mechanism is presented for small fluorinated hydrocarbons.
Ab initio electronic structure theory is used to provide heats of formation with subchemical …

Intramolecular catalysis (IntraCat) is the acceleration of a process at one site of a molecule
catalyzed by a functional group in the same molecule; an external agent such as a solvent …

The near-threshold dissociation of ionized and neutral methyl chloroformate (CH3COOCl,
MCF) was explored with imaging photoelectron photoion coincidence spectroscopy. The …

One hundred years ago, at an earlier Faraday Discussion meeting, Lindemann presented a
mechanism that provides the foundation for contemplating the pressure dependence of …

Roaming bypasses the conventional transition state and is a significant reaction pathway
due to the unusual energy distributions of its products; however, its reaction pathway under …

Polycyclic aromatic hydrocarbons (PAHs) are key reference materials for the validation and
parameterization of computationally cost-effective procedures such as density functional …

Understanding the reactivities of methylcyclopentadiene and the methylcyclopentadienyl
radical is important in order to improve our comprehension of the chemical kinetics leading …