Program fullerene a software package for constructing and analyzing structures of regular fullerenes

Program fullerene : a software package for constructing and analyzing structures of regular fullerenes

Copyright © 2013 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 34(2013), 17 vom: 30. Juni, Seite 1508-26
1. Verfasser: Schwerdtfeger, Peter (VerfasserIn)
Weitere Verfasser: Wirz, Lukas, Avery, James
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2013
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article
Beschreibung
Zusammenfassung: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
Beschreibung: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