Hardcover ISBN:  9780821809877 
Product Code:  DIMACS/51 
List Price:  $128.00 
MAA Member Price:  $115.20 
AMS Member Price:  $102.40 
Electronic ISBN:  9781470440091 
Product Code:  DIMACS/51.E 
List Price:  $120.00 
MAA Member Price:  $108.00 
AMS Member Price:  $96.00 

Book DetailsDIMACS  Series in Discrete Mathematics and Theoretical Computer ScienceVolume: 51; 2000; 392 ppMSC: 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 Wulffshape 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 mathematicschemistry boundaries. The interdisciplinary nature of the contributions pays testament to the fact that “real” chemistry and “real” mathematics do indeed interact.ReadershipGraduate 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

(36)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 Wulffshape of large periodic sphere packings

On hypercycles and hypercircuits in hypergraphs

On maximal energy ordering of acyclic conjugated molecules


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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 Wulffshape 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 mathematicschemistry boundaries. The interdisciplinary nature of the contributions pays testament to the fact that “real” chemistry and “real” mathematics do indeed interact.
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

(36)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 Wulffshape of large periodic sphere packings

On hypercycles and hypercircuits in hypergraphs

On maximal energy ordering of acyclic conjugated molecules