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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
dc.subject GENETIC ALGORITHMS
dc.subject POLYMORPHISM
dc.subject.classification Astronomía
dc.subject.classification 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
dc.conicet.fuente individual


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info:eu-repo/semantics/restrictedAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)