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

Research output: Contribution to journalJournal articleResearchpeer-review

Standard

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 journalJournal articleResearchpeer-review

Harvard

Wirz, L, Peter, S & Avery, JE 2013, 'Program Fullerene: a software package for constructing and analyzing structures of regular fullerenes', Journal of Computational Chemistry, vol. 34, no. 17, pp. 1508-1526. https://doi.org/10.1002/jcc.23278

APA

Wirz, L., Peter, S., & Avery, J. E. (2013). Program Fullerene: a software package for constructing and analyzing structures of regular fullerenes. Journal of Computational Chemistry, 34(17), 1508-1526. https://doi.org/10.1002/jcc.23278

Vancouver

Wirz L, Peter S, Avery JE. Program Fullerene: a software package for constructing and analyzing structures of regular fullerenes. Journal of Computational Chemistry. 2013 Apr 4;34(17):1508-1526. https://doi.org/10.1002/jcc.23278

Author

Wirz, Lukas ; Peter, Schwerdtfeger, ; Avery, James Emil. / Program Fullerene : a software package for constructing and analyzing structures of regular fullerenes. In: Journal of Computational Chemistry. 2013 ; Vol. 34, No. 17. pp. 1508-1526.

Bibtex

@article{449b587a36764d7580bf2e239ec095f7,
title = "Program Fullerene: a software package for constructing and analyzing structures of regular fullerenes",
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.",
author = "Lukas Wirz and Schwerdtfeger, Peter and Avery, {James Emil}",
year = "2013",
month = "4",
day = "4",
doi = "10.1002/jcc.23278",
language = "English",
volume = "34",
pages = "1508--1526",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "JohnWiley & Sons, Inc.",
number = "17",

}

RIS

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

VL - 34

SP - 1508

EP - 1526

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 17

ER -

ID: 46137002