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dc.contributor.author Bazterra, Victor E.
dc.contributor.author Thorley, Matthew
dc.contributor.author Ferraro, Marta Beatriz
dc.contributor.author Facelli, Julio C.
dc.date.available 2019-01-09T17:07:49Z
dc.date.issued 2007-12
dc.identifier.citation Bazterra, Victor E.; Thorley, Matthew; Ferraro, Marta Beatriz; Facelli, Julio C.; A distributed computing method for crystal structure prediction of flexible molecules: An application to N-(2-dimethyl-4,5-dinitrophenyl) acetamide; American Chemical Society; Journal of Chemical Theory and Computation; 3; 1; 12-2007; 201-209
dc.identifier.issn 1549-9618
dc.identifier.uri http://hdl.handle.net/11336/67755
dc.description.abstract In this paper, we describe a new distributed computing framework for crystal structure prediction that is capable of performing crystal structure searches for flexible molecules within any space group and with an arbitrary number of molecules in the asymmetric unit. The distributed computing framework includes a series of tightly integrated computer programs for generating the molecule's force field, sampling possible crystal structures using a distributed parallel genetic algorithm, locally minimizing these structures and classifying, sorting, and archiving the most relevant ones. As an example, we report the results of its application to the prediction of the crystal structure of the elusive N-(2-dimethyl-4,5-dinitrophenyl) acetamide, a molecule for which its crystal structure proved to be one of the most difficult cases in the last CSP2004 blind test for crystal structure prediction. © 2007 American Chemical Society.
dc.format application/pdf
dc.language.iso eng
dc.publisher American Chemical Society
dc.rights info:eu-repo/semantics/restrictedAccess
dc.rights.uri https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject.classification Astronomía
dc.subject.classification Ciencias Físicas
dc.subject.classification CIENCIAS NATURALES Y EXACTAS
dc.title A distributed computing method for crystal structure prediction of flexible molecules: An application to N-(2-dimethyl-4,5-dinitrophenyl) acetamide
dc.type info:eu-repo/semantics/article
dc.type info:ar-repo/semantics/artículo
dc.type info:eu-repo/semantics/publishedVersion
dc.date.updated 2019-01-09T14:23:13Z
dc.journal.volume 3
dc.journal.number 1
dc.journal.pagination 201-209
dc.journal.pais Estados Unidos
dc.journal.ciudad Nueva York
dc.description.fil Fil: Bazterra, Victor E.. Universidad de Buenos Aires; Argentina. University of Utah; Estados Unidos
dc.description.fil Fil: Thorley, Matthew. University of Utah; Estados Unidos
dc.description.fil Fil: Ferraro, Marta Beatriz. Universidad de Buenos Aires; Argentina. 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 Journal of Chemical Theory and Computation
dc.relation.alternativeid info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/ct6002115
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)