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Transcript of Dissecting the Hirshfeld Surface

16 November 2023, Version 1
Presentation
This content is an early or alternative research output and has not been peer-reviewed by Cambridge University Press at the time of posting.

Abstract

The Hirshfeld surface was introduced by Spackman and Byrom in 1997, based on the Hirshfeld partitioning scheme for electronic contribution in molecular crystals. The Hirshfeld surface analysis and its fingerprint have become since then popular tools for visualization of intermolecular interactions and crystal packing. In this talk, I would like to go over some aspects of the Hirshfeld surface protocol and raise some questions about the method.

Keywords

quantum chemistry
geometry
mathematical chemistry
hirshfeld surface
perovskite
materials science
materials informatics
applied mathematics
statistics

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Version History

Nov 16, 2023 Version 1

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The content is available under CC BY NC SA 4.0 [opens in a new tab]

DOI

10.33774/coe-2023-7nqjm
D O I: 10.33774/coe-2023-7nqjm [opens in a new tab]

Author’s competing interest statement

The author(s) have declared they have no conflict of interest with regard to this content

Ethics

The author(s) have declared ethics committee/IRB approval is not relevant to this content

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