An effective introduction to structural crystallography using 1D Gaussian atoms

The most important quantitative aspects of computational structural crystallography can be introduced in a satisfactory way using 1D truncated and periodic Gaussian functions to represent the atoms in a crystal lattice. This paper describes in detail and demonstrates 1D structural crystallography st...

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Detalles Bibliográficos
Autores principales: Smith, Emily, Evans, Gwyndaf, Foadi, James
Formato: Online Artículo Texto
Lenguaje:English
Publicado: IOP Publishing 2017
Materias:
Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7655117/
https://www.ncbi.nlm.nih.gov/pubmed/33191962
http://dx.doi.org/10.1088/1361-6404/aa8188
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author Smith, Emily
Evans, Gwyndaf
Foadi, James
author_facet Smith, Emily
Evans, Gwyndaf
Foadi, James
author_sort Smith, Emily
collection PubMed
description The most important quantitative aspects of computational structural crystallography can be introduced in a satisfactory way using 1D truncated and periodic Gaussian functions to represent the atoms in a crystal lattice. This paper describes in detail and demonstrates 1D structural crystallography starting with the definition of such truncated Gaussians. The availability of the computer programme CRONE makes possible the repetition of the examples provided in the paper as well as the creation of new ones.
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spelling pubmed-76551172020-11-12 An effective introduction to structural crystallography using 1D Gaussian atoms Smith, Emily Evans, Gwyndaf Foadi, James Eur J Phys Paper The most important quantitative aspects of computational structural crystallography can be introduced in a satisfactory way using 1D truncated and periodic Gaussian functions to represent the atoms in a crystal lattice. This paper describes in detail and demonstrates 1D structural crystallography starting with the definition of such truncated Gaussians. The availability of the computer programme CRONE makes possible the repetition of the examples provided in the paper as well as the creation of new ones. IOP Publishing 2017-11 2017-09-27 /pmc/articles/PMC7655117/ /pubmed/33191962 http://dx.doi.org/10.1088/1361-6404/aa8188 Text en © 2017 European Physical Society http://creativecommons.org/licenses/by/3.0/ Original content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence (http://creativecommons.org/licenses/by/3.0) . Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.
spellingShingle Paper
Smith, Emily
Evans, Gwyndaf
Foadi, James
An effective introduction to structural crystallography using 1D Gaussian atoms
title An effective introduction to structural crystallography using 1D Gaussian atoms
title_full An effective introduction to structural crystallography using 1D Gaussian atoms
title_fullStr An effective introduction to structural crystallography using 1D Gaussian atoms
title_full_unstemmed An effective introduction to structural crystallography using 1D Gaussian atoms
title_short An effective introduction to structural crystallography using 1D Gaussian atoms
title_sort effective introduction to structural crystallography using 1d gaussian atoms
topic Paper
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7655117/
https://www.ncbi.nlm.nih.gov/pubmed/33191962
http://dx.doi.org/10.1088/1361-6404/aa8188
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