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On the Prediction of Lattice Energy with the Fukui Potential: Some Supports on Hardness Maximization in Inorganic Solids
[Image: see text] Using perturbation theory within the framework of conceptual density functional theory, we derive a lower bound for the lattice energy of the ionic solids. The main element of the lower bound is the Fukui potential in the nuclei of the molecule corresponding to the unit formula of...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9289887/ https://www.ncbi.nlm.nih.gov/pubmed/35766899 http://dx.doi.org/10.1021/acs.jpca.1c09898 |