The fundamental mechanism of biochemistry lies on the reaction kinetics, which is determined by the reaction pathways. Interestingly, the reaction pathway is a challenging concept for undergraduate students. Experimentally, it is difficult to observe, and theoretically, it requires some degree of physics knowledge, namely statistical and quantum mechanics. However, students can utilize computational methods to study the reaction kinetics without paying too much attention but not wholly neglecting the comprehension of physics. We hereby provided an approach to study the reaction kinetics based on density-functional calculations. We particularized the study of the isomerization case involving five molecules at three different temperatures and emphasized the importance of the transition state in the study of reaction kinetics. The results we presented were in good agreement with the experiments and provided useful insights to assist students in the application of their knowledge into their research.

中文翻译：

---

以密度泛函计算为基础，通过异构化案例教授反应动力学

生物化学的基本机制在于反应动力学，它由反应途径决定。有趣的是，反应途径对本科生来说是一个具有挑战性的概念。实验上很难观察，理论上需要一定程度的物理知识，即统计力学和量子力学。然而，学生可以利用计算方法研究反应动力学，而不必过多关注，但也不会完全忽视对物理的理解。我们在此提供了一种基于密度泛函计算研究反应动力学的方法。我们特别研究了涉及三个不同温度下的五个分子的异构化情况，并强调了过渡态在反应动力学研究中的重要性。