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Discrete Mathematical Chemistry
 
Edited by: Pierre Hansen GERARD, Montreal, QC, Canada
Patrick Fowler University of Exeter, Exeter, England
Maolin Zheng Lexis-Nexis, Miamisburg, OH
A co-publication of the AMS and DIMACS
Front Cover for Discrete Mathematical Chemistry
Available Formats:
Hardcover ISBN: 978-0-8218-0987-7
Product Code: DIMACS/51
List Price: $128.00
MAA Member Price: $115.20
AMS Member Price: $102.40
Electronic ISBN: 978-1-4704-4009-1
Product Code: DIMACS/51.E
List Price: $120.00
MAA Member Price: $108.00
AMS Member Price: $96.00
Bundle Print and Electronic Formats and Save!
This product is available for purchase as a bundle. Purchasing as a bundle enables you to save on the electronic version.
List Price: $192.00
MAA Member Price: $172.80
AMS Member Price: $153.60
Front Cover for Discrete Mathematical Chemistry
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  • Front Cover for Discrete Mathematical Chemistry
  • Back Cover for Discrete Mathematical Chemistry
Discrete Mathematical Chemistry
Edited by: Pierre Hansen GERARD, Montreal, QC, Canada
Patrick Fowler University of Exeter, Exeter, England
Maolin Zheng Lexis-Nexis, Miamisburg, OH
A co-publication of the AMS and DIMACS
Available Formats:
Hardcover ISBN:  978-0-8218-0987-7
Product Code:  DIMACS/51
List Price: $128.00
MAA Member Price: $115.20
AMS Member Price: $102.40
Electronic ISBN:  978-1-4704-4009-1
Product Code:  DIMACS/51.E
List Price: $120.00
MAA Member Price: $108.00
AMS Member Price: $96.00
Bundle Print and Electronic Formats and Save!
This product is available for purchase as a bundle. Purchasing as a bundle enables you to save on the electronic version.
List Price: $192.00
MAA Member Price: $172.80
AMS Member Price: $153.60
  • Book Details
     
     
    DIMACS - Series in Discrete Mathematics and Theoretical Computer Science
    Volume: 512000; 392 pp
    MSC: Primary 05; Secondary 92;

    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.

    Readership

    Graduate students, research mathematicians and chemists interested in combinatorics.

  • Table of Contents
     
     
    • Chapters
    • The Clar and Fries problems for benzenoid hydrocarbons are linear programs
    • Use of graph invariants in QMSA and predictive toxicology
    • Isomorphism rejection in structure generation programs
    • Foldedness in linear polymers: A difference between graphical and Euclidean distances
    • Enumeration of fusenes to $h$ = 20
    • Characterizing properties of some graph invariants related to electron charges in the Hückel molecular orbital theory
    • Fast embeddings for planar molecular graphs
    • More icosahedral fulleroids
    • Representation of stereochemistry using combinatorial maps
    • Geometric symmetry and chemical equivalence
    • (3-6)-cages, hexagonal toroidal cages, and their spectra
    • A generalized ring spiral algorithm for coding fullerenes and other cubic polyhedra
    • An efficient algorithm for determining fixed bonds and normal components in a bipartite graph
    • Numerical solutions of the Laplace equation in chemical spaces
    • Chemical frameworks and hyperbolic tilings
    • Discrete mathematics for combinatorial chemistry
    • Carbon networks on cubic infinite periodic minimal surfaces
    • Applications of isometric embeddings to chemical graphs
    • Geometrical and combinatorial questions about fullerenes
    • Topological methods of molecular shape analysis: Continuum models and discretization
    • Random networks in two dimensions. Simulations and correlations
    • Group and graph theoretical perspectives on the structures of large icosahedral cages
    • Use of path matrices for a characterization of molecular structures
    • Star sets and star complements in finite graphs: A spectral construction technique
    • Geometry and energetics of high genus fullerenes and nanotubes
    • An abstract representation for molecular graphs
    • The Wulff-shape of large periodic sphere packings
    • On hypercycles and hypercircuits in hypergraphs
    • On maximal energy ordering of acyclic conjugated molecules
  • Request Review Copy
Volume: 512000; 392 pp
MSC: Primary 05; Secondary 92;

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.

Readership

Graduate students, research mathematicians and chemists interested in combinatorics.

  • Chapters
  • The Clar and Fries problems for benzenoid hydrocarbons are linear programs
  • Use of graph invariants in QMSA and predictive toxicology
  • Isomorphism rejection in structure generation programs
  • Foldedness in linear polymers: A difference between graphical and Euclidean distances
  • Enumeration of fusenes to $h$ = 20
  • Characterizing properties of some graph invariants related to electron charges in the Hückel molecular orbital theory
  • Fast embeddings for planar molecular graphs
  • More icosahedral fulleroids
  • Representation of stereochemistry using combinatorial maps
  • Geometric symmetry and chemical equivalence
  • (3-6)-cages, hexagonal toroidal cages, and their spectra
  • A generalized ring spiral algorithm for coding fullerenes and other cubic polyhedra
  • An efficient algorithm for determining fixed bonds and normal components in a bipartite graph
  • Numerical solutions of the Laplace equation in chemical spaces
  • Chemical frameworks and hyperbolic tilings
  • Discrete mathematics for combinatorial chemistry
  • Carbon networks on cubic infinite periodic minimal surfaces
  • Applications of isometric embeddings to chemical graphs
  • Geometrical and combinatorial questions about fullerenes
  • Topological methods of molecular shape analysis: Continuum models and discretization
  • Random networks in two dimensions. Simulations and correlations
  • Group and graph theoretical perspectives on the structures of large icosahedral cages
  • Use of path matrices for a characterization of molecular structures
  • Star sets and star complements in finite graphs: A spectral construction technique
  • Geometry and energetics of high genus fullerenes and nanotubes
  • An abstract representation for molecular graphs
  • The Wulff-shape of large periodic sphere packings
  • On hypercycles and hypercircuits in hypergraphs
  • On maximal energy ordering of acyclic conjugated molecules
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