Discrete Mathematical Chemistry (Series in Discrete Mathematics & Theoretical Computer Science)

Discrete Mathematical Chemistry (Series in Discrete Mathematics & Theoretical Computer Science)

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Description

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.

Contents

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

Product Details

  • ISBN13: 9780821809877
  • Format: Hardback
  • ID: 9780821809877
  • ISBN10: 0821809873

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