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Modeling Biophysical and Biological Properties From the Characteristics of the Molecular Electron Density, Electron Localization and Delocalization Matrices, and the Electrostatic Potential

The electron density and the electrostatic potential are fundamentally related to the molecular hamiltonian, and hence are the ultimate source of all properties in the ground- and excited-states. The advantages of using molecular descriptors derived from these fundamental scalar fields, both accessi...

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Detalhes bibliográficos
Publicado no:J Comput Chem
Autor principal: Matta*, Chérif F
Formato: Artigo
Idioma:Inglês
Publicado em: BlackWell Publishing Ltd 2014
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4368384/
https://ncbi.nlm.nih.gov/pubmed/24777743
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.23608
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