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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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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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BlackWell Publishing Ltd
2014
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4368384/ https://www.ncbi.nlm.nih.gov/pubmed/24777743 http://dx.doi.org/10.1002/jcc.23608 |