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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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Detalles Bibliográficos
Autor principal: Senet, Patrick
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
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