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Discrete Mathematical Chemistry
Edited by: Pierre Hansen, GERARD, Montreal, QC, Canada, Patrick Fowler, University of Exeter, England, and Maolin Zheng, Lexis-Nexis, Mianmisburg, OH
A co-publication of the AMS and DIMACS.

DIMACS: Series in Discrete Mathematics and Theoretical Computer Science
2000; 392 pp; hardcover
Volume: 51
ISBN-10: 0-8218-0987-3
ISBN-13: 978-0-8218-0987-7
List Price: US$120
Member Price: US$96
Order Code: DIMACS/51
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This volume contains the proceedings from the first DIMACS meeting on discrete mathematical chemistry held at Rutgers University (New Brunswick, NJ). The contributions reflect the presentations and spotlight the breadth of current research on the topic--from the Benzenoid Clar problem to the Wulff-shape of sphere packings. Much of the volume reflects the combined mathematical and physical interest in the new molecules, fullerenes.

This DIMACS conference highlighted the range of opportunities for fruitful and informed collaboration across the mathematics-chemistry boundaries. The interdisciplinary nature of the contributions pays testament to the fact that "real" chemistry and "real" mathematics do indeed interact.

Co-published with the Center for Discrete Mathematics and Theoretical Computer Science beginning with Volume 8. Volumes 1-7 were co-published with the Association for Computer Machinery (ACM).


Graduate students, research mathematicians and chemists interested in combinatorics.

Table of Contents

  • H. Abeledo and G. Atkinson -- The Clar and Fries problems for benzenoid hydrocarbons are linear programs
  • S. C. Basak and B. D. Gute -- Use of graph invariants in QMSA and predictive toxicology
  • G. Brinkmann -- Isomorphism rejection in structure generation programs
  • L. Bytautas, D. J. Klein, M. Randić, and T. Pisanski -- Foldedness in linear polymers: A difference between graphical and Euclidean distances
  • G. Caporossi, P. Hansen, and M. Zheng -- Enumeration of fusenes to \(h\) = 20
  • D. Cvetković -- Characterizing properties of some graph invariants related to electron charges in the Hückel molecular orbital theory
  • O. D. Friedrichs -- Fast embeddings for planar molecular graphs
  • O. D. Friedrichs and M. Deza -- More icosahedral fulleroids
  • A. Dietz, C. Fiorio, M. Habib, and C. Laurenço -- Representation of stereochemistry using combinatorial maps
  • B. T. Fan, A. Panaye, J. H. Yao, S. G. Yuan, and J. P. Doucet -- Geometric symmetry and chemical equivalence
  • P. W. Fowler, P. E. John, and H. Sachs -- (3-6)-cages, hexagonal toroidal cages, and their spectra
  • P. W. Fowler, T. Pisanski, A. Graovac, and J. Žerovnik -- A generalized ring spiral algorithm for coding fullerenes and other cubic polyhedra
  • X. Guo and M. Randić -- An efficient algorithm for determining fixed bonds and normal components in a bipartite graph
  • R. Hefferlin -- Numerical solutions of the Laplace equation in chemical spaces
  • S. T. Hyde and S. Ramsden -- Chemical frameworks and hyperbolic tilings
  • A. Kerber, R. Laue, and T. Wieland -- Discrete mathematics for combinatorial chemistry
  • R. B. King -- Carbon networks on cubic infinite periodic minimal surfaces
  • S. Klavžar -- Applications of isometric embeddings to chemical graphs
  • J. Malkevitch -- Geometrical and combinatorial questions about fullerenes
  • P. G. Mezey -- Topological methods of molecular shape analysis: Continuum models and discretization
  • H. M. Ohlenbusch, N. Rivier, T. Aste, and B. Dubertret -- Random networks in two dimensions. Simulations and correlations
  • C. M. Quinn, D. B. Redmond, and P. W. Fowler -- Group and graph theoretical perspectives on the structures of large icosahedral cages
  • M. Randić, X. Guo, and S. Bobst -- Use of path matrices for a characterization of molecular structures
  • P. Rowlinson -- Star sets and star complements in finite graphs: A spectral construction technique
  • H. Terrones and M. Terrones -- Geometry and energetics of high genus fullerenes and nanotubes
  • P. Vismara and C. Laurenço -- An abstract representation for molecular graphs
  • J. M. Wills -- The Wulff-shape of large periodic sphere packings
  • A. V. Zeigarnik -- On hypercycles and hypercircuits in hypergraphs
  • F. Zhang and H. Li -- On maximal energy ordering of acyclic conjugated molecules
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