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祝贺团队赵浩同学在Benzaldehyde脱氢反应量化计算方面的工作被JPCA接收
发布者: 张英佳 | 2022-09-14 | 18997

As we know that Benzaldehyde is a vital intermediate during the oxidation of toluene and oxygenated aromatics, but the combustion chemistry involving benzaldehyde only gains little attention. Thus, we did ab-initio calculations for an important reaction class, H-abstractions and evaluated the uncertainty in each the calculated rate constant. We believe all the new calculations are vital for future comprehensive kinetic modeling of aromatic aldehyde.