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• W2463922854 abstract "Chemical graph theory (CGT) starts by defining matrices that represent the molecular graph then proceed to extract numbering-independent matrix invariants to be used as molecular descriptors in empirical quantitative structure to activity (or property) relationships (QSAR/QSPR). Two proposed matrix representations of molecular structure are presented in this chapter as alternatives to simple connectivity molecular graphs. Firstly, it is proposed to use a more “nuanced” connectivity matrix by weighing the “ones” entered in a CGT molecular graph matrix by the bond critical point electron densities associated with each bond path to yield what we term the “electron density-weighted adjacency/connectivity matrices (EDWAM/EDWCM)”. In a second approach, it is proposed to use the localization and delocalization indices of the quantum theory of atoms in molecules (QTAIM) to construct a richer representation of the molecular graph, a “fuzzy” graph, whereby an edge exists between any two atoms (measured by the delocalization index between them) whether they share a bond path or not. Such a fuzzy graph is represented by what we term “electron localization-delocalization matrix (LDM)”. We show that the LDM representations of a series of molecules provide a powerful tool for robust QSAR/QSPR modeling." @default.
• W2463922854 created "2016-07-22" @default.
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• W2463922854 date "2016-01-01" @default.
• W2463922854 modified "2023-09-25" @default.
• W2463922854 title "Localization-Delocalization Matrices and Electron Density-Weighted Adjacency/Connectivity Matrices: A Bridge Between the Quantum Theory of Atoms in Molecules and Chemical Graph Theory" @default.
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• W2463922854 doi "https://doi.org/10.1007/978-3-319-29022-5_3" @default.
• W2463922854 hasPublicationYear "2016" @default.
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