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Updated: Jan 6, 2026

Infrared Degenerate Four-wave Mixing with Upconversion Detection for Quantitative Gas Sensing
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一个电荷密度机器学习工作流程,用于计算分子的红外光谱

S Hazra1, U Patil1, S Sanvito1

  • 1School of Physics and CRANN Institute, Trinity College, Dublin 2, Ireland.

The Journal of chemical physics
|November 3, 2025
PubMed
概括

本研究介绍了一种机器学习工作流程,用于计算分子红外光谱和电子特性. 该方法有效地预测电荷密度,使得分子动力学和电子可观测计算能够同时进行.

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