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Updated: Jul 15, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

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准确预测PAHs和替代模拟物的离子电离能

Jérémy Bourgalais1, Xavier Mercier2, Muneerah Mogren Al-Mogren3

  • 1Université de Lorraine, CNRS, LRGP, F-54000 Nancy, France.

The journal of physical chemistry. A
|September 29, 2023
PubMed
概括

这项研究表明,M06-2X密度函数理论准确地预测了多环芳 (PAHs) 的亚亚电离能 (AIEs). 这种高效的方法有助于理解PAH的特性和在质谱学和材料科学中的应用.

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