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Simultaneous Visualization of Covalent and Noncovalent Interactions Using Regions of Density Overlap

[Image: see text] We introduce a density-dependent bonding descriptor that enables simultaneous visualization of both covalent and noncovalent interactions. The proposed quantity is tailored to reveal the regions of space, where the total electron density results from a strong overlap of shell, atom...

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Autors principals: de Silva, Piotr, Corminboeuf, Clémence
Format: Artigo
Idioma:Inglês
Publicat: American Chemical Society 2014
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC4158806/
https://ncbi.nlm.nih.gov/pubmed/25221443
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct500490b
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