Artículo
Modified Genetic Algorithm to Model Crystal Structures: III. Determination of Crystal Structures Allowing Simultaneous Molecular Geometry Relaxation
Fecha de publicación:
12/2004
Editorial:
John Wiley & Sons Inc
Revista:
International Journal of Quantum Chemistry
ISSN:
0020-7608
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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.
Palabras clave:
Alanine
,
Crystal Structure Prediction
,
Genetic Algorithms
,
Polymorphism
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Identificadores
Colecciones
Articulos(IFIBA)
Articulos de INST.DE FISICA DE BUENOS AIRES
Articulos de INST.DE FISICA DE BUENOS AIRES
Citación
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
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