Program fullerene : a software package for constructing and analyzing structures of regular fullerenes
Copyright © 2013 Wiley Periodicals, Inc.
| Publié dans: | Journal of computational chemistry. - 1984. - 34(2013), 17 vom: 30. Juni, Seite 1508-26 |
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| Auteur principal: | |
| Autres auteurs: | , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2013
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article |
| Résumé: | Copyright © 2013 Wiley Periodicals, Inc. 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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| Description: | Date Completed 09.12.2013 Date Revised 24.05.2013 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.23278 |