Bioluminescence is a phenomenon that has fascinated mankind for centuries. Today the
phenomenon and its sibling, chemiluminescence, have impacted society with a number of …

Roaming reactions were first clearly identified in photodissociation of formaldehyde 15 years
ago, and roaming dynamics are now recognized as a universal aspect of chemical reactivity …

There has been great progress in the development of potential energy surfaces (PESs) for
reaction dynamics that are fits to ab initio energies. The fitting techniques described here …

In a direct dynamics simulation, the technologies of chemical dynamics and electronic
structure theory are coupled so that the potential energy, gradient, and Hessian required …

Molecular dynamics simulations are often key to the understanding of the mechanism, rate
and yield of chemical reactions. One current challenge is the in-depth analysis of the large …

The time-resolved mechanisms for eight Diels–Alder reactions have been studied by
quasiclassical trajectories at 298 K, with energies and derivatives computed by UB3LYP/6 …

SpnF, an enzyme involved in the biosynthesis of spinosyn A, catalyzes a transannular Diels–
Alder reaction. Quantum mechanical computations and dynamic simulations now show that …

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 …

Multicomponent reactions (MCRs), in which three or more molecules react in one pot and
generate products containing almost all atoms of the reactant molecules, have been …