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Updated: Sep 19, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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一个机器学习驱动的哈梅特常数预测,使用量子化学和结构描述符

Vaneet Saini1, Ranjeet Kumar1

  • 1Department of Chemistry & Centre for Advanced Studies in Chemistry, Panjab University, Chandigarh 160014, India. vsaini@pu.ac.in.

Physical chemistry chemical physics : PCCP
|June 6, 2025
PubMed
概括

机器学习可以准确地预测佐酸衍生物的哈梅特常数. 人工神经网络实现了高精度,为化学反应分析和分子设计提供了强大的工具.

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