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Updated: Jun 30, 2025

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使用冷核心电子进行N个可表示的1个电子降低密度矩阵重建

Sizhuo Yu1, Jean Michel Gillet1

  • 1CentraleSupélec, CNRS, Laboratoire SPMS, Université Paris-Saclay, F91190 Gif-sur-Yvette, France.

Acta crystallographica. Section A, Foundations and advances
|March 21, 2024
PubMed
概括

研究人员使用X射线数据为晶体尿素重建了一个电子减少密度矩阵 (1-RDM). 这种量子结晶学方法提高了准确性,即使有不完整或损坏的实验数据.

关键词:
康普顿散射是一种散射.在X射线中,X射线的衍射效果是不同的.量子晶体学是一种量子晶体学.减少密度矩阵的减少密度矩阵.

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