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

Lukas Wirz; Schwerdtfeger, Peter; James Emil Avery

doi:10.1002/jcc.23278

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

Lukas Wirz, Schwerdtfeger, Peter, James Emil Avery

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59 Citationer (Scopus)

Abstract

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.

Originalsprog	Engelsk
Tidsskrift	Journal of Computational Chemistry
Vol/bind	34
Udgave nummer	17
Sider (fra-til)	1508-1526
Antal sider	18
ISSN	0192-8651
DOI	https://doi.org/10.1002/jcc.23278
Status	Udgivet - 30 jun. 2013

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10.1002/jcc.23278

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abstract = "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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AB - 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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Program Fullerene: a software package for constructing and analyzing structures of regular fullerenes

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