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Updated: Jun 5, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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在贝叶斯优化中探索分子描述符和获取函数,用于设计具有低孔重组能量的分子

Rinta Kawagoe1, Tatsuhito Ando2, Nobuyuki N Matsuzawa2

  • 1Department of Applied Chemistry, School of Science and Technology, Meiji University, 1-1-1 Higashi-Mita, Tama-ku, Kawasaki, Kanagawa 214-8571, Japan.

ACS omega
|December 16, 2024
PubMed
概括

这项研究通过使用贝叶斯优化 (BO) 与交替获取函数 (AF) 来增强有机半导体的发现. 这种新的方法提高了寻找具有较低孔重组能量的分子的稳定性和效率,以获得更好的载体流动性.

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