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Updated: Jun 17, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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在冲击压缩下进行碳化合物的大规模模拟的原子集群扩张潜力

Jonathan T Willman1, Romain Perriot1, Christopher Ticknor1

  • 1Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.

The Journal of chemical physics
|August 9, 2024
PubMed
概括

我们开发了一种机器学习潜力,可以在极端条件下模拟碳化合物. 这个工具准确地模拟超临界流体和冲击状态,推进材料科学模拟.

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