WinXPRO, 3DPlot and TrajPlot computer software: new options for orbital-free quantum crystallography studies-Reference-Cited by-同舟云学术

WinXPRO, 3DPlot and TrajPlot computer software: new options for orbital-free quantum crystallography studies

Published:2022-03-25 Issue:2 Volume:55 Page:420-424
ISSN:1600-5767
Container-title:Journal of Applied Crystallography
language:
Short-container-title:J Appl Cryst

Author:

Stash Adam I.^ORCID,Tsirelson Vladimir G.^ORCID

Abstract

A multipurpose computer software package for orbital-free quantum crystallography has been developed. Based on multipole experimental electron-density parameters, this software allows users to extract the chemical-bonding information that was previously unavailable for X-ray single-crystal diffraction analysis.

Funder

Ministry of Science and Higher Education of the Russian Federation

Publisher

International Union of Crystallography (IUCr)

Subject

General Biochemistry, Genetics and Molecular Biology

Link

http://journals.iucr.org/j/issues/2022/02/00/te5092/te5092.pdf

Reference40 articles.

1. Improving approximate determination of the noninteracting electronic kinetic energy density from electron density

2. Spatial localization of electron pairs in molecules using the Fisher information density

3. Bader, R. F. W. (1990). Atoms in Molecules - A Quantum Theory. Oxford University Press.

4. Bonding features in Appel's salt from the orbital-free quantum crystallographic perspective

5. Correlation energy of an inhomogeneous electron gas: A coordinate‐space model

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