Program Fullerene: A software package for constructing and analyzing structures of regular fullerenes. 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.
Keywords for this software
References in zbMATH (referenced in 8 articles )
Showing results 1 to 8 of 8.
- Bille, Artur; Buchstaber, Victor; Spodarev, Evgeny: Spectral clustering of combinatorial fullerene isomers based on their facet graph structure (2021)
- Erokhovets, Nikolai: Construction of fullerenes and Pogorelov polytopes with 5-, 6- and one 7-gonal face (2018)
- Taghvaee, Fatemeh; Fath-Tabar, Gholam Hossein: Relationship between coefficients of characteristic polynomial and matching polynomial of regular graphs and its applications (2017)
- Ashrafi, Ali Reza; Koorepazan-Moftakhar, Fatemeh; Diudea, Mircea V.: Distance under symmetry: (3,6)-fullerenes (2016)
- Gao, Yang; Li, Qiuli; Zhang, Heping: Fullerenes with the maximum Clar number (2016)
- Kaatz, Forrest H.; Bultheel, Adhemar: Dimensionality of hypercube clusters (2016)
- Koorepazan-Moftakhar, Fatemeh; Ashrafi, Ali Reza; Ori, Ottorino; Putz, Mihai V.: An algebraic modification of Wiener and hyper-Wiener indices and their calculations for fullerenes (2016)
- Mehranian, Z.; Ashrafi, A. R.: Topological indices of 3-generalized fullerenes (2016)