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Updated: Jan 6, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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基数组和电子交换对应关系对低频振动和帕拉塞他多态的稳定性的影响

Huanyu Zhou1, Giuseppe Mallia1, Nicholas M Harrison1

  • 1Department of Chemistry, Imperial College London, White City Campus, 80 Wood Lane, London W12 0BZ, United Kingdom.

Journal of chemical theory and computation
|October 1, 2025
PubMed
概括

精确的分子晶体模拟需要仔细选择计算参数. 使用三次-ζ基数组显著改善了对帕拉塞他多态的振动特性和热力学稳定性的预测.

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