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dc.contributor.author
Bazterra, Victor E.
dc.contributor.author
Ferraro, Marta Beatriz
dc.contributor.author
Facelli, Julio C.
dc.date.available
2019-04-12T14:10:09Z
dc.date.issued
2004-12
dc.identifier.citation
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
dc.identifier.issn
0020-7608
dc.identifier.uri
http://hdl.handle.net/11336/74197
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
John Wiley & Sons Inc
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Alanine
dc.subject
Crystal Structure Prediction
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Genetic Algorithms
dc.subject
Polymorphism
dc.subject.classification
Astronomía
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Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Modified Genetic Algorithm to Model Crystal Structures: III. Determination of Crystal Structures Allowing Simultaneous Molecular Geometry Relaxation
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2019-04-05T18:25:29Z
dc.journal.volume
96
dc.journal.number
4
dc.journal.pagination
312-320
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Nueva York
dc.description.fil
Fil: Bazterra, Victor E.. University of Utah; Estados Unidos. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
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
dc.description.fil
Fil: Facelli, Julio C.. University of Utah; Estados Unidos
dc.journal.title
International Journal of Quantum Chemistry
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1002/qua.10726


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