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Updated: Jan 8, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Fragmet:基于碎片化的多尺度量子化学的一个开源框架

Dustin R Broderick1, Paige E Bowling1,2, Chance Brandt1

  • 1Department of Chemistry & Biochemistry, The Ohio State University, Columbus, Ohio USA.

Wiley interdisciplinary reviews. Computational molecular science
|December 15, 2025
PubMed
概括

基于碎片的量子化学通过将它们分成更小的部分来简化复杂的计算. 新的开源软件Fragmet通过管理片段交互和提高计算效率来促进这一点.

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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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