ArticleJournal of molecular modeling2018
SCI: a robust and reliable density-based descriptor to determine multiple covalent bond orders.
Article in Journal of molecular modeling, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- Information-Theoretic Perspectives on Chemical Problems: Recent Developments and Applications.Entropy (Basel, Switzerland) · 2026Review
- Fisher Information Density Functional Theory.Journal of computational chemistry · 2025Article
- Revisiting the trapping of noble gases (He-Kr) by the triatomic HJournal of molecular modeling · 2022Article
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Authors and funding
6 authors.
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Abstract
Very recently [J. Phys. Chem. A 2018, 122 (11), 3087-3095], we proposed to employ the Pauli energy to identify and determine strong covalent interactions (SCI), whose bond order are equal to or larger than two. This is done through the signature isosurface shape between the two bonding atoms. We discovered that the signature shape for a double, triple, and quadruple covalent bond is like a dumbbell, donut (torus), and four-beats, respectively. Systems with even higher bond orders were examined and confirmed. This work is a follow-up study of our previous work. The dependence of the signature isosurface shape on the choice of methodologies and basis sets is systematically investigated. Its effectiveness and robustness in determining bond orders are highlighted again with more examples. In addition, using the molybdenum dimer in different environments, e.g., in vacuum, sandwiched between molecules, and encapsulated in the C
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