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Measuring Shared Electrons in Extended Molecular Systems: Covalent Bonds from Plane-Wave Representation of Wave Function

In the study of materials and macromolecules by first-principle methods, the bond order is a useful tool to represent molecules, bulk materials and interfaces in terms of simple chemical concepts. Despite the availability of several methods to compute the bond order, most applications have been limi...

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Detalhes bibliográficos
Publicado no:Molecules
Main Authors: La Penna, Giovanni, Tiana, Davide, Giannozzi, Paolo
Formato: Artigo
Idioma:Inglês
Publicado em: MDPI 2021
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC8271441/
https://ncbi.nlm.nih.gov/pubmed/34279382
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules26134044
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