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À propos de : Meta-Code for Systematic Analysis of Chemical Addition (SACHA): Application toFluorination of C70 and Carbon Nanostructure Growth        

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  • Meta-Code for Systematic Analysis of Chemical Addition (SACHA): Application toFluorination of C70 and Carbon Nanostructure Growth
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  • We present a new computer program able to systematically study chemical addition to and growth or evolutionof carbon nanostructures. SACHA is a meta-code able to exploit a wide variety of pre-existing molecularstructure codes, automating the otherwise onerous task of constructing, running, and analyzing the largenumber of input files that are required when exploring structural isomers and addition paths. By way ofexamples we consider fluorination of the fullerene cage C70 and carbon nanostructure growth through C2addition. We discuss the possibilities for extension of this technique to rapidly and efficiently explore structuralenergy landscapes and application to other areas of chemical and materials research.
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