From the Electron Density Gradient to the Quantitative Reactivity Indicators: Local Softness and the Fukui Function

[Image: see text] Important reactivity measures such as the local softness, the Fukui function, and the global hardness have been calculated directly from first principles with the use of the electron density function, beyond the finite difference approximation. Our recently derived density gradient...

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Detalles Bibliográficos
Autores principales: Zaklika, Jarosław, Hładyszowski, Jerzy, Ordon, Piotr, Komorowski, Ludwik
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8908489/
https://www.ncbi.nlm.nih.gov/pubmed/35284764
http://dx.doi.org/10.1021/acsomega.1c06540

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8908489/
https://www.ncbi.nlm.nih.gov/pubmed/35284764
http://dx.doi.org/10.1021/acsomega.1c06540

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