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发展一个波动辅助分子动力学方法,以有效地探索化学反应

Sei Tsukamura1, Yoshifumi Nishimura2, Hiromi Nakai1,2

  • 1Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan.

The journal of physical chemistry letters
|March 10, 2026
PubMed
概括

波动辅助分子动力学 (FMD) 通过在温和条件下增加反应物碰撞来增强化学反应探索. 这种高效的方法加速了分子动力学模拟中的反应发现.

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The rate-determining step, or RDS, in a chemical reaction is the slowest step that determines the overall reaction rate. It is identified by using the observed rate law and typically involves approximation methods like the RDS approximation or the steady-state approximation.In the RDS approximation, also known as the rate-limiting-step or equilibrium approximation, the reaction mechanism consists of one or more reversible reactions near equilibrium, followed by a slower RDS, and then one or...
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