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Updated: Jan 14, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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使用MC-PDFT-OPESf计算反应动力学:结合多引用电子结构理论和增强采样

Aniruddha Seal1, Laura Gagliardi1, Andrew L Ferguson1,2

  • 1Department of Chemistry, The University of Chicago, Chicago, Illinois 60637, United States.

The journal of physical chemistry letters
|October 27, 2025
PubMed
概括

精确的催化反应速率是必不可少的. 这项研究结合了多配置对密度函数理论 (MC-PDFT) 和概率增强采样泛滥 (OPESf) 以有效计算复杂分子系统中的动力学.

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