Shaowen Zhang

TL;DR: A new empirical method, in which metal elements are assumed to form metallic oxides, has been developed on the basis of the largest exothermic principle, affording an efficient way to estimate the performance of explosives without relying on sophisticated computer programs.

TL;DR: The H-abstraction reaction of MEA with ·OH, and ensuing reactions of produced MEA-radicals, including isomerization, dissociation, and bimolecular reaction MEA -radicals+O2, were investigated by quantum chemical calculation and kinetic modeling and show that the product branching ratio of NH2CH2 · CHOH (MEA-β) is higher than that of NH 2 · CHCH2OH (meA-α) (39%),

TL;DR: The kinetics of the hydrogen abstraction reactions of hydrogen atom with n-propyl radical and isopropyl radical were studied using the direct ab initio dynamics approach to optimize the geometries of stationary points as well as the points on the minimum energy path (MEP).

TL;DR: In this article, an application of the reaction class transition state theory (RC-TST) in predicting thermal rate constants of the hydrogen abstraction reactions H + H−C(sp3) where C(sp 3) is a saturated carbon atom is presented.

TL;DR: Analysis indicated that variational effects are small over the whole temperature range, while tunneling effects are significant in the lower temperature range.