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Do the basic crystal chemistry principles agree with a plethora of recent quantum chemistry data?

The main descriptors of chemical bonding such as bond order (BO) and electron density at the bond critical point, ρ(c), are customarily used to understand the crystal and electronic structure of materials, as well as to predict their reactivity and stability. They can be obtained in the framework of...

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Bibliografske podrobnosti
izdano v:IUCrJ
Main Authors: Levi, Elena, Aurbach, Doron, Gatti, Carlo
Format: Artigo
Jezik:Inglês
Izdano: International Union of Crystallography 2018
Teme:
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC6126658/
https://ncbi.nlm.nih.gov/pubmed/30224957
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1107/S2052252518008254
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