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Updated: Jul 25, 2025

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大规模有限间隙系统的高通量冷凝相混合密度功能理论:SeA方法

Hsin-Yu Ko1, Marcos F Calegari Andrade2,3, Zachary M Sparrow1

  • 1Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States.

Journal of chemical theory and computation
|June 29, 2023
PubMed
概括

一个新的SeA框架显著加快了材料科学的高通量混合密度函数理论 (DFT) 计算. 这种计算效率使得精确的电子结构分析和机器学习模型训练能够用于像液态水这样的复杂系统.

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Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
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sp3d and sp3d 2 Hybridization
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