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Efficient algorithm for expanding theoretical electron densities in canterakis-zernike functions

Gabriel A Urquiza-Carvalho1, Gerd B Rocha1, Rafael López2

  • 1Departamento de Química, Universidade Federal da Paraíba, João Pessoa, Brazil.

Journal of Computational Chemistry
|October 14, 2018
PubMed

Keywords:
Canterakis-Zernike momentselectron density expansionmolecular fingerprintsmolecular pattern recognitionquantum molecular similarity

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