通过PCS/DDCI/MC-PDFT协议协调无障碍反应步骤的准确性和可行性:甲和乙烯解离作为案例研究

Luigi Crisci1, Vincenzo Barone2

  • 1Scuola Normale Superiore di Pisa, Piazza dei Cavalieri 7, I-56126 Pisa, Italy.

概括

本研究介绍了使用代差异专用配置交互 (I-DDCI) 和蒙特卡洛 (MC) 模拟进行无障碍反应的增强计算协议. 该方法为复杂的气相反应提供了准确的速率常数.

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