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• W2097463517 startingPage "1831" @default.
• W2097463517 abstract "In this work, a general scheme to visualize polarizability density distributions is proposed and implemented in a Hirshfeld-based partitioning scheme. This allows us to obtain easy-to-interpret pictorial representations of both total and intrinsic polarizabilities where each point of the density is formed by the contribution of any atom or group of atoms in the molecule. In addition, the procedure used here permits the possibility of removing the size dependence of the electric-dipole polarizability. Such a development opens new horizons in exploring new applications for the analysis of the molecular polarizability tensor. For instance, this visualization shows which atoms or regions are more polarizable distinguishing, moreover, the fine structure of atoms affected by the vicinity, and might extend the dipole polarizability as a tool for aromaticity studies in polycyclic aromatic hydrocarbons. Additionally, this approach can serve us to assess the methods performance in describing the interaction of electric fields with a molecule and local electron correlation effects in intrinsic polarizabilities." @default.
• W2097463517 created "2016-06-24" @default.
• W2097463517 creator A5018220304 @default.
• W2097463517 creator A5025470493 @default.
• W2097463517 creator A5079567785 @default.
• W2097463517 creator A5087630132 @default.
• W2097463517 date "2015-07-21" @default.
• W2097463517 modified "2023-10-17" @default.
• W2097463517 title "Hirshfeld-based intrinsic polarizability density representations as a tool to analyze molecular polarizability" @default.
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• W2097463517 doi "https://doi.org/10.1002/jcc.24003" @default.
• W2097463517 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26193995" @default.
• W2097463517 hasPublicationYear "2015" @default.
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