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

TY - JOUR

T1 - Program Fullerene

T2 - a software package for constructing and analyzing structures of regular fullerenes

AU - Wirz, Lukas

AU - Peter, Schwerdtfeger,

AU - Avery, James Emil

PY - 2013/6/30

Y1 - 2013/6/30

N2 - 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.

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.

U2 - 10.1002/jcc.23278

DO - 10.1002/jcc.23278

M3 - Journal article

C2 - 23559399

SN - 0192-8651

VL - 34

SP - 1508

EP - 1526

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

IS - 17

ER -