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Related Concept Videos

Mass Spectrometry: Molecular Fragmentation Overview01:20

Mass Spectrometry: Molecular Fragmentation Overview

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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.
One type of fragmentation pattern is the cleavage of a single bond in the molecular ion. The cleavage leads to a radical and a cation. The cleavage can occur at...
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The molecular ions of cycloalkenes undergo fragmentation via a retro-Diels–Alder reaction.
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Fragme∩t: An Open-Source Framework for Multiscale Quantum Chemistry Based on Fragmentation.

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
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Summary
This summary is machine-generated.

Fragment-based quantum chemistry simplifies complex calculations by dividing them into smaller parts. The new open-source software, Fragme∩t, facilitates this by managing fragment interactions and improving computational efficiency.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Software Development

Background:

  • Conventional electronic structure calculations face computational scaling challenges.
  • Fragment-based methods offer a solution by partitioning large systems into smaller subsystems.
  • Interoperability between quantum chemistry codes is crucial for these methods.

Purpose of the Study:

  • Introduce "Fragme∩t", an open-source software for fragment-based quantum chemistry.
  • Provide a tool for community validation and development of new approximations.
  • Enable analysis of many-body interactions in large molecular systems.

Main Methods:

  • Developed algorithms for automatic fragment generation and structure modification.
  • Implemented distance- and energy-based screening for subsystem selection.
  • Integrated checkpointing, database management, and parallelization using Python, SQLite, and Ray.

Main Results:

  • Fragme∩t demonstrates high parallel efficiency (~96%) on over 1,000 processors.
  • The software effectively handles large-scale protein fragmentation on workstation hardware.
  • Provides interfaces to numerous quantum chemistry engines (Q-Chem, PySCF, xTB, etc.).

Conclusions:

  • Fragme∩t addresses the need for specialized software in fragment-based calculations.
  • The application promotes community validation and the development of novel approximations.
  • Offers a user-friendly framework for complex quantum chemistry computations.