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Andreas Dreuw1, Marvin Hoffmann1

  • 1Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Heidelberg, Germany.

Frontiers in chemistry
|August 14, 2023
PubMed
概括

呈现反转单三间隙 (STG) 的分子,如他,挑战了Hund的规则. 先进的计算方法表明,这些差距随着理论准确度的提高而减少到零.

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