I. V. Ananyev, L. L. Fershtat, “Why pay more? QTAIM descriptors of non-covalent interactions in S22 from promolecular electron density”, Mendeleev Commun., 33:6 (2023), 806

Эта публикация цитируется в 3 статьях

Communications

Why pay more? QTAIM descriptors of non-covalent interactions in S22 from promolecular electron density

I. V. Ananyev, L. L. Fershtat

N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russian Federation

Аннотация: Based on the comparative analysis of electron density topological features obtained by different methods for the model set of bimolecular associates it is shown that the simplest promolecule model can be an efficient tool in studies of non-covalent interactions

Ключевые слова: electron density, QTAIM, topological analysis, promolecule, non-covalent interactions.

Язык публикации: английский

DOI: 10.1016/j.mencom.2023.10.022

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