Modified Genetic Algorithm to Model Crystal Structures: III. Determination of Crystal Structures Allowing Simultaneous Molecular Geometry Relaxation

Autores
Bazterra, Victor E.; Ferraro, Marta Beatriz; Facelli, Julio C.
Año de publicación
2004
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The modified genetic algorithm (MGAC) has been extended to allow simultaneous relaxation of molecular geometry during optimization of the crystalline structure. The method was applied to L-alanine and DL-alanine for two different potential functions. The genetic algorithm was always able to find minima that are likely global minima of the crystalline potential, showing good agreement with the experimental structures. For DL-alanine MGAC located the experimental crystalline structure but also consistently found a different low-energy crystalline structure that it is an excellent candidate for a polymorph. © 2003 Wiley Periodicals, Inc.
Fil: Bazterra, Victor E.. University of Utah; Estados Unidos. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Ferraro, Marta Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Facelli, Julio C.. University of Utah; Estados Unidos
Materia
Alanine
Crystal Structure Prediction
Genetic Algorithms
Polymorphism
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/74197
Acceder
id CONICETDig_851ed32d435fb48cd7e2536689484203
oai_identifier_str oai:ri.conicet.gov.ar:11336/74197
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Modified Genetic Algorithm to Model Crystal Structures: III. Determination of Crystal Structures Allowing Simultaneous Molecular Geometry RelaxationBazterra, Victor E.Ferraro, Marta BeatrizFacelli, Julio C.AlanineCrystal Structure PredictionGenetic AlgorithmsPolymorphismhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The modified genetic algorithm (MGAC) has been extended to allow simultaneous relaxation of molecular geometry during optimization of the crystalline structure. The method was applied to L-alanine and DL-alanine for two different potential functions. The genetic algorithm was always able to find minima that are likely global minima of the crystalline potential, showing good agreement with the experimental structures. For DL-alanine MGAC located the experimental crystalline structure but also consistently found a different low-energy crystalline structure that it is an excellent candidate for a polymorph. © 2003 Wiley Periodicals, Inc.Fil: Bazterra, Victor E.. University of Utah; Estados Unidos. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Ferraro, Marta Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Facelli, Julio C.. University of Utah; Estados UnidosJohn Wiley & Sons Inc2004-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/74197Bazterra, Victor E.; Ferraro, Marta Beatriz; Facelli, Julio C.; Modified Genetic Algorithm to Model Crystal Structures: III. Determination of Crystal Structures Allowing Simultaneous Molecular Geometry Relaxation; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 96; 4; 12-2004; 312-3200020-7608CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1002/qua.10726info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:44:02Zoai:ri.conicet.gov.ar:11336/74197instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 09:44:02.764CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Modified Genetic Algorithm to Model Crystal Structures: III. Determination of Crystal Structures Allowing Simultaneous Molecular Geometry Relaxation
title Modified Genetic Algorithm to Model Crystal Structures: III. Determination of Crystal Structures Allowing Simultaneous Molecular Geometry Relaxation
spellingShingle Modified Genetic Algorithm to Model Crystal Structures: III. Determination of Crystal Structures Allowing Simultaneous Molecular Geometry Relaxation
Bazterra, Victor E.
Alanine
Crystal Structure Prediction
Genetic Algorithms
Polymorphism
title_short Modified Genetic Algorithm to Model Crystal Structures: III. Determination of Crystal Structures Allowing Simultaneous Molecular Geometry Relaxation
title_full Modified Genetic Algorithm to Model Crystal Structures: III. Determination of Crystal Structures Allowing Simultaneous Molecular Geometry Relaxation
title_fullStr Modified Genetic Algorithm to Model Crystal Structures: III. Determination of Crystal Structures Allowing Simultaneous Molecular Geometry Relaxation
title_full_unstemmed Modified Genetic Algorithm to Model Crystal Structures: III. Determination of Crystal Structures Allowing Simultaneous Molecular Geometry Relaxation
title_sort Modified Genetic Algorithm to Model Crystal Structures: III. Determination of Crystal Structures Allowing Simultaneous Molecular Geometry Relaxation
dc.creator.none.fl_str_mv Bazterra, Victor E.
Ferraro, Marta Beatriz
Facelli, Julio C.
author Bazterra, Victor E.
author_facet Bazterra, Victor E.
Ferraro, Marta Beatriz
Facelli, Julio C.
author_role author
author2 Ferraro, Marta Beatriz
Facelli, Julio C.
author2_role author
author
dc.subject.none.fl_str_mv Alanine
Crystal Structure Prediction
Genetic Algorithms
Polymorphism
topic Alanine
Crystal Structure Prediction
Genetic Algorithms
Polymorphism
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The modified genetic algorithm (MGAC) has been extended to allow simultaneous relaxation of molecular geometry during optimization of the crystalline structure. The method was applied to L-alanine and DL-alanine for two different potential functions. The genetic algorithm was always able to find minima that are likely global minima of the crystalline potential, showing good agreement with the experimental structures. For DL-alanine MGAC located the experimental crystalline structure but also consistently found a different low-energy crystalline structure that it is an excellent candidate for a polymorph. © 2003 Wiley Periodicals, Inc.
Fil: Bazterra, Victor E.. University of Utah; Estados Unidos. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Ferraro, Marta Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Facelli, Julio C.. University of Utah; Estados Unidos
description The modified genetic algorithm (MGAC) has been extended to allow simultaneous relaxation of molecular geometry during optimization of the crystalline structure. The method was applied to L-alanine and DL-alanine for two different potential functions. The genetic algorithm was always able to find minima that are likely global minima of the crystalline potential, showing good agreement with the experimental structures. For DL-alanine MGAC located the experimental crystalline structure but also consistently found a different low-energy crystalline structure that it is an excellent candidate for a polymorph. © 2003 Wiley Periodicals, Inc.
publishDate 2004
dc.date.none.fl_str_mv 2004-12
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/74197
Bazterra, Victor E.; Ferraro, Marta Beatriz; Facelli, Julio C.; Modified Genetic Algorithm to Model Crystal Structures: III. Determination of Crystal Structures Allowing Simultaneous Molecular Geometry Relaxation; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 96; 4; 12-2004; 312-320
0020-7608
CONICET Digital
CONICET
url http://hdl.handle.net/11336/74197
identifier_str_mv Bazterra, Victor E.; Ferraro, Marta Beatriz; Facelli, Julio C.; Modified Genetic Algorithm to Model Crystal Structures: III. Determination of Crystal Structures Allowing Simultaneous Molecular Geometry Relaxation; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 96; 4; 12-2004; 312-320
0020-7608
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1002/qua.10726
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv John Wiley & Sons Inc
publisher.none.fl_str_mv John Wiley & Sons Inc
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1844613386144317440
score 13.069144

Publicaciones similares