Issue 36, 2022

New venues in electron density analysis

Abstract

We provide a comprehensive overview of the chemical information from electron density: not only how to extract information, but also how to obtain and how to assess the quality of the electron density itself. After introducing several indexes derived from electron density, which allow bonding to be revealed, we focus on the various potential sources of electron density, and also explain the error trends they show so that a judicious choice of methods and limitations are clearly laid on the table. Computational, experimental–computational combinations, and machine learning efforts are covered in this work.

Graphical abstract: New venues in electron density analysis

  • This article is part of the themed collection: PCCP Reviews

Article information

Article type
Perspective
Submitted
01 tra 2022
Accepted
05 kol 2022
First published
17 kol 2022

Phys. Chem. Chem. Phys., 2022,24, 21538-21548

New venues in electron density analysis

B. Landeros-Rivera, M. Gallegos, J. Munárriz, R. Laplaza and J. Contreras-García, Phys. Chem. Chem. Phys., 2022, 24, 21538 DOI: 10.1039/D2CP01517J

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