Simulation of electron density maps for two-dimensional crystal structures using Mathematica

Detalhes bibliográficos
Autor(a) principal: Delatorre, P.
Data de Publicação: 2001
Outros Autores: de Azevedo, W. F.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UNESP
Texto Completo: http://dx.doi.org/10.1107/S0021889801009724
http://hdl.handle.net/11449/35889
Resumo: The simulations presented here are based on the program Mathematica as a tool to present electron density maps of two-dimensional crystal structures. The models give further insights into the relationship between the thermal displacement parameters and the quality of the electron density maps. Furthermore, users can readily test the effects of several crystallographic parameters on the electron density maps, such as, the number of reflections, the thermal displacement parameters and the unit-cell dimensions.
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spelling Simulation of electron density maps for two-dimensional crystal structures using MathematicaThe simulations presented here are based on the program Mathematica as a tool to present electron density maps of two-dimensional crystal structures. The models give further insights into the relationship between the thermal displacement parameters and the quality of the electron density maps. Furthermore, users can readily test the effects of several crystallographic parameters on the electron density maps, such as, the number of reflections, the thermal displacement parameters and the unit-cell dimensions.Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)UNESP, IBILCE, Dept Fis, BR-15054000 Sao Jose do Rio Preto, SP, BrazilCtr Univ Votuporanga, BR-15500030 Votuporanga, SP, BrazilFAPESP, CEPID, Ctr Appl Toxinol, BR-05503900 São Paulo, BrazilUNESP, IBILCE, Dept Fis, BR-15054000 Sao Jose do Rio Preto, SP, BrazilMunksgaard Int Publ LtdUniversidade Estadual Paulista (Unesp)Ctr Univ VotuporangaDelatorre, P.de Azevedo, W. F.2014-05-20T15:25:28Z2014-05-20T15:25:28Z2001-10-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article658-660application/pdfhttp://dx.doi.org/10.1107/S0021889801009724Journal of Applied Crystallography. Copenhagen: Munksgaard Int Publ Ltd, v. 34, p. 658-660, 2001.0021-8898http://hdl.handle.net/11449/3588910.1107/S0021889801009724WOS:000171203700016WOS000171203700016.pdfWeb of Sciencereponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengJournal of Applied Crystallography1,635info:eu-repo/semantics/openAccess2023-12-31T06:15:52Zoai:repositorio.unesp.br:11449/35889Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T21:44:49.233342Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false
dc.title.none.fl_str_mv Simulation of electron density maps for two-dimensional crystal structures using Mathematica
title Simulation of electron density maps for two-dimensional crystal structures using Mathematica
spellingShingle Simulation of electron density maps for two-dimensional crystal structures using Mathematica
Delatorre, P.
title_short Simulation of electron density maps for two-dimensional crystal structures using Mathematica
title_full Simulation of electron density maps for two-dimensional crystal structures using Mathematica
title_fullStr Simulation of electron density maps for two-dimensional crystal structures using Mathematica
title_full_unstemmed Simulation of electron density maps for two-dimensional crystal structures using Mathematica
title_sort Simulation of electron density maps for two-dimensional crystal structures using Mathematica
author Delatorre, P.
author_facet Delatorre, P.
de Azevedo, W. F.
author_role author
author2 de Azevedo, W. F.
author2_role author
dc.contributor.none.fl_str_mv Universidade Estadual Paulista (Unesp)
Ctr Univ Votuporanga
dc.contributor.author.fl_str_mv Delatorre, P.
de Azevedo, W. F.
description The simulations presented here are based on the program Mathematica as a tool to present electron density maps of two-dimensional crystal structures. The models give further insights into the relationship between the thermal displacement parameters and the quality of the electron density maps. Furthermore, users can readily test the effects of several crystallographic parameters on the electron density maps, such as, the number of reflections, the thermal displacement parameters and the unit-cell dimensions.
publishDate 2001
dc.date.none.fl_str_mv 2001-10-01
2014-05-20T15:25:28Z
2014-05-20T15:25:28Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://dx.doi.org/10.1107/S0021889801009724
Journal of Applied Crystallography. Copenhagen: Munksgaard Int Publ Ltd, v. 34, p. 658-660, 2001.
0021-8898
http://hdl.handle.net/11449/35889
10.1107/S0021889801009724
WOS:000171203700016
WOS000171203700016.pdf
url http://dx.doi.org/10.1107/S0021889801009724
http://hdl.handle.net/11449/35889
identifier_str_mv Journal of Applied Crystallography. Copenhagen: Munksgaard Int Publ Ltd, v. 34, p. 658-660, 2001.
0021-8898
10.1107/S0021889801009724
WOS:000171203700016
WOS000171203700016.pdf
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Journal of Applied Crystallography
1,635
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 658-660
application/pdf
dc.publisher.none.fl_str_mv Munksgaard Int Publ Ltd
publisher.none.fl_str_mv Munksgaard Int Publ Ltd
dc.source.none.fl_str_mv Web of Science
reponame:Repositório Institucional da UNESP
instname:Universidade Estadual Paulista (UNESP)
instacron:UNESP
instname_str Universidade Estadual Paulista (UNESP)
instacron_str UNESP
institution UNESP
reponame_str Repositório Institucional da UNESP
collection Repositório Institucional da UNESP
repository.name.fl_str_mv Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)
repository.mail.fl_str_mv
_version_ 1808129353771384832

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