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Updated: May 11, 2026

In Situ Monitoring of Diffusion of Guest Molecules in Porous Media Using Electron Paramagnetic Resonance Imaging
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密度函数理论中的旋转迁移:能量,潜力和密度视角.

Alon Hayman1, Nevo Levy1, Yuli Goshen1

  • 1Fritz Haber Research Center for Molecular Dynamics and Institute of Chemistry, The Hebrew University of Jerusalem, 9091401 Jerusalem, Israel.

The Journal of chemical physics
|March 17, 2025
PubMed
概括

密度函数理论 (DFT) 对磁性材料的计算需要准确的旋转依赖. 这项研究揭示了标准DFT函数的偏差,突出了具有强烈相关性的问题,并提出了对磁性属性预测的改进.

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