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Ewels, C. P., Van Lier, G., Geerlings, P. & Charlier, J.-C. (2007) Meta-code for systematic analysis of chemical addition (SACHA): Application to fluorination of C-70 and carbon nanostructure growth. J. Chem Inf. Model. 47 2208–2215.
Added by: Laurent Cournède (2016-03-10 22:02:29) |
| Type de référence: Article DOI: 10.1021/ci700121z Numéro d'identification (ISBN etc.): 1549-9596 Clé BibTeX: Ewels2007 Voir tous les détails bibliographiques  |
Catégories: PMN Mots-clés: ab-initio, c-60, Fullerenes, patterns Créateurs: Charlier, Ewels, Geerlings, Van Lier Collection: J. Chem Inf. Model. |
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| Résumé |
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We present a new computer program able to systematically study chemical addition to and growth or evolution of carbon nanostructures. SACHA is a meta-code able to exploit a wide variety of pre-existing molecular structure codes, automating the otherwise onerous task of constructing, running, and analyzing the large number of input files that are required when exploring structural isomers and addition paths. By way of examples we consider fluorination of the fullerene cage C-70 and carbon nanostructure growth through C-2 addition. We discuss the possibilities for extension of this technique to rapidly and efficiently explore structural energy landscapes and application to other areas of chemical and materials research.
Added by: Laurent Cournède |