Program Fullerene: a software package for constructing and analyzing structures of regular fullerenes
Research output: Contribution to journal › Journal article › peer-review
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 Golberg-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 on a Linux or UNIX environment.
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 Golberg-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 on a Linux or UNIX environment.
Original language | English |
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Journal | Journal of Computational Chemistry |
Volume | 34 |
Issue number | 17 |
Pages (from-to) | 1508-1526 |
Number of pages | 18 |
ISSN | 0192-8651 |
DOIs | |
Publication status | Published - 4 Apr 2013 |
ID: 46137002