We report quantum mechanics calculations and quasiclassical trajectory simulations of [4+
2] reactions using three common dienolate substrates: siloxy dienes, Li dienolates, and …

The critical and vanishing points of the reaction force F (ξ)=− dV (ξ)/dξ yield five important
coordinates (ξ R, ξ R*⁠, ξ TS, ξ P*⁠, ξ P) along the intrinsic reaction coordinate (IRC) for a …

The hybrid ONIOM (Our own N-layered Integrated molecular Orbital and molecular
Mechanics) formalism is employed to investigate the Diels–Alder reaction of the …

Panduratin A is a prenylated flavonoid derivative from Boesenbergia pandurata with many
potential biological activities. The biogenesis of this compound and its derivatives is …

Traditional fuel is increasingly exhausted, and environmental problems are becoming more
and more serious. Therefore, the development and utilization of low carbon, energy saving …