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<identifier>oai:HAL:hal-00857875v1</identifier>
<datestamp>2018-01-11</datestamp>
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<publisher>HAL CCSD</publisher>
<title lang=en>Prediction of molecular crystal structures using a genetic algorithm: Validation by GenMol (TM) on energetic compounds</title>
<creator>Pepe, G.</creator>
<creator>Perbost, R.</creator>
<creator>Courcambeck, J.</creator>
<creator>JOUANNA, Paul</creator>
<contributor>Centre Interdisciplinaire de Nanoscience de Marseille (CINaM) ; Aix Marseille Université (AMU) - Centre National de la Recherche Scientifique (CNRS)</contributor>
<contributor>Transferts en milieux poreux ; Géosciences Montpellier ; Université des Antilles et de la Guyane (UAG) - Institut national des sciences de l'Univers (INSU - CNRS) - Université de Montpellier (UM) - Centre National de la Recherche Scientifique (CNRS) - Université des Antilles et de la Guyane (UAG) - Institut national des sciences de l'Univers (INSU - CNRS) - Université de Montpellier (UM) - Centre National de la Recherche Scientifique (CNRS)</contributor>
<description>International audience</description>
<source>ISSN: 0022-0248</source>
<source>Journal of Crystal Growth</source>
<publisher>Elsevier</publisher>
<identifier>hal-00857875</identifier>
<identifier>https://hal.archives-ouvertes.fr/hal-00857875</identifier>
<source>https://hal.archives-ouvertes.fr/hal-00857875</source>
<source>Journal of Crystal Growth, Elsevier, 2009, 311 (13), pp.3498-3510. 〈10.1016/j.jcrysgro.2009.04.002〉</source>
<identifier>DOI : 10.1016/j.jcrysgro.2009.04.002</identifier>
<relation>info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jcrysgro.2009.04.002</relation>
<language>en</language>
<subject lang=en>Structure prediction</subject>
<subject lang=en>Genetic algorithm</subject>
<subject lang=en>Energetic compounds</subject>
<subject>[SDU.STU.GP] Sciences of the Universe [physics]/Earth Sciences/Geophysics [physics.geo-ph]</subject>
<subject>[PHYS.PHYS.PHYS-GEO-PH] Physics [physics]/Physics [physics]/Geophysics [physics.geo-ph]</subject>
<subject>[SDE.MCG] Environmental Sciences/Global Changes</subject>
<type>info:eu-repo/semantics/article</type>
<type>Journal articles</type>
<description lang=en>This work deals with the problem of finding for a given industrial target the molecule conformation leading to the most efficient crystal polymorph and/or designing unknown crystal packing of new molecules. The originality of the method relies first on constraining the domain of the most probable crystals, before converging towards the predicted packing by a double genetic-refining optimization algorithm. Validation of this approach is discussed on the case study of 46 energetic crystal compounds, using the semi Ab Initio and Molecular Mechanics code GenMol™. This validation shows that all observed structures are retrieved in any circumstances with a relatively high number of good rankings.</description>
<date>2009-06-15</date>
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