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231224s2013 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.23278
|2 doi
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|a eng
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| 100 |
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|a Schwerdtfeger, Peter
|e verfasserin
|4 aut
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|a Program fullerene
|b a software package for constructing and analyzing structures of regular fullerenes
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|c 2013
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|a Text
|b txt
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 09.12.2013
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|a Date Revised 24.05.2013
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2013 Wiley Periodicals, Inc.
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|a Fullerene (Version 4.4) is a general purpose open-source program that can generate any fullerene isomer, perform topological and graph theoretical analysis, as well as calculate a number of physical and chemical properties. The program creates symmetric planar drawings of the fullerene graph and generates accurate molecular 3D geometries by way of force-field optimization, serving as a good starting point for further quantum theoretical treatments. It includes a number of fullerene-to-fullerene transformations, such as Goldberg-Coxeter transforms, Stone-Wales transforms, Endo-Kroto, Yoshida-Fowler, and Brinkmann-Fowler vertex insertions. The program is written in standard Fortran and C++ and can easily be installed in a Linux or UNIX environment
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|a Journal Article
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|a Wirz, Lukas
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|a Avery, James
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 34(2013), 17 vom: 30. Juni, Seite 1508-26
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|x 1096-987X
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|g volume:34
|g year:2013
|g number:17
|g day:30
|g month:06
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|u http://dx.doi.org/10.1002/jcc.23278
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