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Variational Principle for Eigenmodes of Reactivity in Conceptual Density Functional Theory
[Image: see text] In conceptual density functional theory, reactivity indexes as the Fukui function, the global hardness/softness, and hardness/softness kernels are fundamental linear responses extensively studied to predict the nucleophilic and electrophilic propensities of atoms in molecules. We d...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7542870/ https://www.ncbi.nlm.nih.gov/pubmed/33043214 http://dx.doi.org/10.1021/acsomega.0c03684 |