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Updated: Jan 17, 2026

Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers
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密度矩阵嵌入理论的自动分子碎片化

Satoshi Imamura1, Naoki Iijima1, Akihiko Kasagi1

  • 1Computing Laboratory, Fujitsu Limited, 1-1, Kamikodanaka 4-chome, Nakahara-ku, Kawasaki 211-8588, Japan.

The journal of physical chemistry. A
|September 24, 2025
PubMed
概括

我们开发了一种基于图的自动分子碎片化 (GAF) 技术,用于密度矩阵嵌入理论 (DMET). GAF-DMET提供了准确和高效的量子化学计算,性能优于基于原子的启动嵌入 (ABE).

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Mass Spectrometry: Molecular Fragmentation Overview01:20

Mass Spectrometry: Molecular Fragmentation Overview

The ionization of a molecule into a molecular ion inside the mass spectrometer causes instability in the molecule's structure due to the loss of an electron. This eventually leads to the fragmentation or breaking of some bonds in the molecule. The fragmentation occurs predominantly at specific bonds to yield relatively stable fragments.
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