Symmetry analysis of irregular objects

Beevers, Cameron, Francis, Samantha and Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 2023. Symmetry analysis of irregular objects. Journal of Mathematical Chemistry 10.1007/s10910-022-01423-x

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Abstract

The majority of properties of physical systems and molecules are derived from the character and interaction of their constituent atoms. The symmetry of these interactions provides significant insight into the form and quality of resultant properties such as polarizability, dipole moments, and elasticity. In order to better utilise symmetry as a tool within science, here we introduce four novel methods of symmetry analysis as part of the Irregular Particle Symmetry Analysis software (IPSA). The IPSA software package presents a framework for examining continuous symmetry and group theory under a consistent structure, enabling a unique insight into how the geometric symmetry of atomic structures may be examined and quantified. The methods presented within this paper are practical procedures for characterisation and low-cost additions to existing examinations of materials and molecular properties with a wide range of applications, including areas such as electronic structure estimation, calculation simplification, geometry classification, analysis of dynamics, spectrographic interpretation, and property prediction.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry Cardiff Catalysis Institute (CCI)
Publisher:	Springer
ISSN:	0259-9791
Funders:	EPSRC and European Regional Development Fund (ERDF) via Welsh Government
Date of First Compliant Deposit:	1 December 2022
Date of Acceptance:	5 November 2022
Last Modified:	08 Jan 2024 15:31
URI:	https://orca.cardiff.ac.uk/id/eprint/154601

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