Program Fullerene: a software package for constructing and analyzing structures of regular fullerenes
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Program Fullerene : a software package for constructing and analyzing structures of regular fullerenes. / Wirz, Lukas; Peter, Schwerdtfeger,; Avery, James Emil.
In: Journal of Computational Chemistry, Vol. 34, No. 17, 04.04.2013, p. 1508-1526.Research output: Contribution to journal › Journal article › Research › peer-review
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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 - 2013/4/4
Y1 - 2013/4/4
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 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.
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 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.
U2 - 10.1002/jcc.23278
DO - 10.1002/jcc.23278
M3 - Journal article
C2 - 23559399
VL - 34
SP - 1508
EP - 1526
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
SN - 0192-8651
IS - 17
ER -
ID: 46137002