From Density Functional Theory to Conceptual Density Functional Theory and Biosystems

The position of conceptual density functional theory (CDFT) in the history of density functional theory (DFT) is sketched followed by a chronological report on the introduction of the various DFT descriptors such as the electronegativity, hardness, softness, Fukui function, local version of softness...

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Detalles Bibliográficos
Autor principal: Geerlings, Paul
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9505550/
https://www.ncbi.nlm.nih.gov/pubmed/36145333
http://dx.doi.org/10.3390/ph15091112

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9505550/
https://www.ncbi.nlm.nih.gov/pubmed/36145333
http://dx.doi.org/10.3390/ph15091112

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