Theoretical Evaluation of Electron Delocalization in Aromatic Molecules by Means of Atoms in Molecules (AIM) and Electron Localization Functional (ELF) Topological Approaches

Fast topological analysis of 2D and 3D g

Fast topological analysis of 2D and 3D grids of data: Application to the atoms in molecule (AIM) and the electron localization function (ELF)

✍ Philippe Soler; Franck Fuster; Hilaire Chevreau 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 180 KB

## 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