Document Detail


Meta-code for systematic analysis of chemical addition (SACHA): application to fluorination of C70 and carbon nanostructure growth.
MedLine Citation:
PMID:  17958409     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
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 C70 and carbon nanostructure growth through C2 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.
Authors:
Christopher P Ewels; Gregory Van Lier; Paul Geerlings; Jean-Christophe Charlier
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't     Date:  2007-10-25
Journal Detail:
Title:  Journal of chemical information and modeling     Volume:  47     ISSN:  1549-9596     ISO Abbreviation:  -     Publication Date:    2007 Nov-Dec
Date Detail:
Created Date:  2007-11-26     Completed Date:  2008-02-15     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101230060     Medline TA:  J Chem Inf Model     Country:  United States    
Other Details:
Languages:  eng     Pagination:  2208-15     Citation Subset:  IM    
Affiliation:
Institut des Matériaux Jean Rouxel, CNRS UMR6502, 2 rue de la Houssinière, Nantes, France. chris@ewels.info
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MeSH Terms
Descriptor/Qualifier:
Carbon / chemistry*
Fullerenes / analysis*,  chemistry*
Isomerism
Models, Molecular
Molecular Structure
Nanostructures / analysis*,  chemistry*
Chemical
Reg. No./Substance:
0/Fullerenes; 115383-22-7/fullerene C70; 7440-44-0/Carbon

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine


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