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 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.
| 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 | |
| Status | Udgivet - 4 apr. 2013 |