نتایج جستجو برای: bimolecular reactions
تعداد نتایج: 167853 فیلتر نتایج به سال:
We investigated the initial chemical reactions of BCHMX [cis1,3,4,6-tetranitrooctahydroimidazo-[4,5-d]imidazole] with the following procedure. First we used density functional theory molecular dynamics simulations (DFT-MD) on the periodic crystal to discover the initial reaction steps. This allowed us to determine the most important reactions through DFT-MD simulations at high temperatures. The...
Activation energy for the decomposition of explosives is a crucial parameter of performance. The dramatic suppression of activation energy in condensed phase decomposition of nitroaromatic explosives has been an unresolved issue for over a decade. We rationalize the reduction in activation energy as a result of a mechanistic change from unimolecular decomposition in the gas phase to a series of...
This perspective discusses progress in the theory of bimolecular reaction dynamics in the gas phase. The examples selected show that definitive quantum dynamical computations are providing insights into the detailed mechanisms of chemical reactions.
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