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Updated: Aug 22, 2026
Obtaining 3D Chemical Maps by Energy Filtered Transmission Electron Microscopy Tomography
Published on: June 9, 2018
Fast topological analysis of 2D and 3D grids of data: application to the atoms in molecule (AIM) and the electron
Philippe Soler1, Franck Fuster, Hilaire Chevreau
1Laboratoire de Chimie Théorique (UMR-CNRS 7616), Université Pierre et Marie Curie, 4 Place Jussieu 75252-Paris cédex, France.
Abstract:
The topological analysis of grids of data is used for determination of surfaces or volumes around maxima. The volumes are then related to chemical information such as atoms or bonds, and can be used for integration of local properties such as electronic population. The problem of global connectivity is reversed into the question of local connectivity yielding a linear scaling partition algorithm. Two packages are developed for a very fast analysis and partition of 2D or 3D grids of data, applications being made to C2H2, C2H4, C6H6, H2CO, and H2CS molecules using the Atoms in Molecule (AIM) or Electron Localization Function (ELF).
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