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

Chien Pin Chou, Henryk A. Witek

Research output: Contribution to journalArticle

19 Citations (Scopus)

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 languageEnglish
Pages (from-to)3-30
Number of pages28
JournalMatch
Volume68
Issue number1
Publication statusPublished - 2012
Externally publishedYes

Fingerprint

D.3.2 [Programming Languages]: Language Classifications - Fortran
FORTRAN (programming language)
Polynomials
Polynomial
Atoms
Parallel Implementation
Program processors
Exceed
Carbon
Covering
Limiting
Calculate

ASJC Scopus subject areas

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

Cite this

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

In: Match, Vol. 68, No. 1, 2012, p. 3-30.

Research output: Contribution to journalArticle

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