### Abstract

An automatic computer code is developed to calculate the Zhang-Zhang (ZZ) polynomial (aka Clar covering polynomial) for benzenoid systems. The code can be routinely applied to dense pericondensed benzenoids containing up to 500 carbon atoms. For catacondensed and quasi-linear pericondensed benzenoid systems, the limiting number of atoms is much larger and may exceed 10000. A parallel implementation of the code is also presented, which allows one to surpass these limits with a large number of CPUs. The developed program is applied for finding the ZZ polynomials of various classes of benzenoid systems; general techniques and algorithms applicable in this context are reviewed and discussed. A survey of new results obtained in that way is presented in a sequel to this paper [C.-P. Chou, Y. Li, and H.A. Witek, MATCH Commun. Math. Comput. Chem., submitted].

Original language | English |
---|---|

Pages (from-to) | 3-30 |

Number of pages | 28 |

Journal | Match |

Volume | 68 |

Issue number | 1 |

Publication status | Published - 2012 |

Externally published | Yes |

### Fingerprint

### ASJC Scopus subject areas

- Chemistry(all)
- Computer Science Applications
- Computational Theory and Mathematics
- Applied Mathematics

### Cite this

*Match*,

*68*(1), 3-30.

**An algorithm and FORTRAN program for automatic computation of the Zhang-Zhang polynomial of Benzenoids.** / Chou, Chien Pin; Witek, Henryk A.

Research output: Contribution to journal › Article

*Match*, vol. 68, no. 1, pp. 3-30.

}

TY - JOUR

T1 - An algorithm and FORTRAN program for automatic computation of the Zhang-Zhang polynomial of Benzenoids

AU - Chou, Chien Pin

AU - Witek, Henryk A.

PY - 2012

Y1 - 2012

N2 - An automatic computer code is developed to calculate the Zhang-Zhang (ZZ) polynomial (aka Clar covering polynomial) for benzenoid systems. The code can be routinely applied to dense pericondensed benzenoids containing up to 500 carbon atoms. For catacondensed and quasi-linear pericondensed benzenoid systems, the limiting number of atoms is much larger and may exceed 10000. A parallel implementation of the code is also presented, which allows one to surpass these limits with a large number of CPUs. The developed program is applied for finding the ZZ polynomials of various classes of benzenoid systems; general techniques and algorithms applicable in this context are reviewed and discussed. A survey of new results obtained in that way is presented in a sequel to this paper [C.-P. Chou, Y. Li, and H.A. Witek, MATCH Commun. Math. Comput. Chem., submitted].

AB - An automatic computer code is developed to calculate the Zhang-Zhang (ZZ) polynomial (aka Clar covering polynomial) for benzenoid systems. The code can be routinely applied to dense pericondensed benzenoids containing up to 500 carbon atoms. For catacondensed and quasi-linear pericondensed benzenoid systems, the limiting number of atoms is much larger and may exceed 10000. A parallel implementation of the code is also presented, which allows one to surpass these limits with a large number of CPUs. The developed program is applied for finding the ZZ polynomials of various classes of benzenoid systems; general techniques and algorithms applicable in this context are reviewed and discussed. A survey of new results obtained in that way is presented in a sequel to this paper [C.-P. Chou, Y. Li, and H.A. Witek, MATCH Commun. Math. Comput. Chem., submitted].

UR - http://www.scopus.com/inward/record.url?scp=84874067799&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84874067799&partnerID=8YFLogxK

M3 - Article

VL - 68

SP - 3

EP - 30

JO - Match

JF - Match

SN - 0340-6253

IS - 1

ER -