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Updated: Jul 21, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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神经网络的原子潜力用于全球能量最小值在碳集群中搜索

Nikolay V Tkachenko1, Anastasiia A Tkachenko2, Benjamin Nebgen3

  • 1Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300, USA. nikolay.tkachenko95@gmail.com.

Physical chemistry chemical physics : PCCP
|July 25, 2023
PubMed
概括

神经网络潜能,如ANI-1ccx和ANI-nr,可以有效地找到碳集群的全球最小结构. 这些潜能作为强大的预取样器,有助于优化化学和物理性质评估的能源.

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