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

dc.creatorBazterra, Victor E.
dc.creatorFerraro, Marta Beatriz
dc.creatorFacelli, Julio C.
dc.date.accessioned2019-04-12T14:10:09Z
dc.date.accessioned2022-10-15T01:40:42Z
dc.date.available2019-04-12T14:10:09Z
dc.date.available2022-10-15T01:40:42Z
dc.date.created2019-04-12T14:10:09Z
dc.date.issued2004-12
dc.identifierBazterra, 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.identifier0020-7608
dc.identifierhttp://hdl.handle.net/11336/74197
dc.identifierCONICET Digital
dc.identifierCONICET
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/4331061
dc.description.abstractThe 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.languageeng
dc.publisherJohn Wiley & Sons Inc
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1002/qua.10726
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.subjectALANINE
dc.subjectCRYSTAL STRUCTURE PREDICTION
dc.subjectGENETIC ALGORITHMS
dc.subjectPOLYMORPHISM
dc.titleModified Genetic Algorithm to Model Crystal Structures: III. Determination of Crystal Structures Allowing Simultaneous Molecular Geometry Relaxation
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:ar-repo/semantics/artículo
dc.typeinfo:eu-repo/semantics/publishedVersion


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