The pericyclic reaction concept was developed by Woodward and Hoffmann 56 years ago,
before accurate quantum mechanical calculations of organic reaction pathways were …

Tropones are commercially available and extremely valuable non‐benzenoid aromatic
compounds. Tropone and its derivatives are very important building blocks that are …

An ambimodal transition state (TS) that leads to formation of four different pericyclic reaction
products ([4+ 6]-,[2+ 8]-,[8+ 2]-, and [6+ 4]-cycloadducts) without any intervening minima has …

Recent advances in the development of reactive machine-learned potentials (MLPs)
promise to transform reaction modelling. However, such methods have remained …

Many organic reactions are characterized by a complex mechanism with a variety of
transition states and intermediates of different chemical natures. Their correct and accurate …

Theoretical characterization of reactions of complex molecules depends on providing
consistent accuracy for the relative energies of intermediates and transition states. Here we …

The thermal dimerization of cycloheptatriene is predicted to occur by a concerted [6+ 4]
cycloaddition via an ambimodal [6+ 4]/[4+ 6] transition state (TS) and a competing stepwise …

Highly selective formal [4+ 2]-cycloaddition of vinyldiazoacetates with azoalkenes from α-
halohydrazones, as well as with cyclopentadiene and furan, occurs with light irradiation at …

Quantum mechanical calculations and molecular dynamics simulations have elucidated the
reaction mechanism for intramolecular cycloadditions of a heptafulvenyl-fulvene tethered by …

The enzyme NgnD catalyzes an ambimodal cycloaddition that bifurcates to [6+ 4]-and [4+ 2]-
adducts. Both products have been isolated in experiments, but it remains unknown how …