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Updated: Jul 15, 2025

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

Published on: April 8, 2020

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机器学习对ArH2+反应系统的三个最低的电电子潜在能量表面的表示

Maarten Konings1, Jeremy N Harvey1, Jérôme Loreau1

  • 1Division of Quantum Chemistry and Physical Chemistry, Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001 Leuven, Belgium.

The journal of physical chemistry. A
|September 25, 2023
PubMed
概括

我们为ArH2+系统开发了精确的机器学习模型,这对于理解化学反应和电荷转移动态至关重要. 这些模型允许精确的理论研究复杂的分子相互作用.

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