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Updated: Jan 8, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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通过机器学习加速寻找碳集群异构体的潜力

Huy Duy Nguyen1, Phong Hai Nguyen2, Giang Huong Bach2

  • 1Faculty of Physics, University of Science, Vietnam National University, Hanoi, 334 Nguyen Trai, Thanh Xuan, Hanoi, 100000, Vietnam. huydn@hus.edu.vn.

Journal of molecular modeling
|December 22, 2025
PubMed
概括

高斯近似潜力 (GAP-20) 有助于C22探测,但与Jahn-Teller扭曲作斗争. 密度函数理论 (DFT) 对这些复杂材料的结构和振动分析至关重要.

关键词:
碳集群是一种碳集群.低能异构体的低能异构体机器学习的潜在潜力

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