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

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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Bibliographic Details
Main Authors: Giovanni La Penna, Davide Tiana, Paolo Giannozzi
Format: Article
Language:English
Published: MDPI AG 2021-07-01
Series:Molecules
Subjects:
delocalization index
bond order
density-functional theory
high-performance computing
Online Access:https://www.mdpi.com/1420-3049/26/13/4044

Internet

https://www.mdpi.com/1420-3049/26/13/4044

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