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Updated: Sep 13, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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大数据分析几何描述符作为非平面多环芳中能量稳定的有效预测器

Kasimir P Gregory1, Amir Karton1

  • 1School of Science and Technology, University of New England, Armidale, New South Wales, Australia.

Journal of computational chemistry
|August 1, 2025
PubMed
概括

预测多环芳 (PAH) 异构体的稳定性对于环境和材料科学至关重要. 基于几何学的新参数,包括总二面偏差,有效地估计了PAH异构体的稳定性,有助于设计稳定的化合物.

关键词:
中央证券交易所 (CCSD)在 DFT 方面,它是最重要的.G4 (((MP2)) 是一个很好的方法.异构化能量是异构化的能量.聚环芳香碳化合物 聚环芳香碳化合物

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