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Why are information-theoretic descriptors powerful predictors of atomic and molecular polarizabilities

Yilin Zhao1, Dongbo Zhao2, Shubin Liu3

  • 1Department of Chemistry and Chemical Biology, McMaster University, Hamilton, L8S 4M1, Ontario, Canada.

Journal of Molecular Modeling
|October 3, 2024
PubMed
Abstract

Keywords:
Conceptual density functional theoryElectron densityInformation theoretic analysisPolarizabilityQuantitative structure property relationships

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