**DIMACS - Series in Discrete Mathematics and Theoretical Computer Science**

Volume: 51;
2000;
392 pp;
Hardcover

MSC: Primary 05;
Secondary 92

Print ISBN: 978-0-8218-0987-7

Product Code: DIMACS/51

List Price: $120.00

Individual Member Price: $96.00

**Electronic ISBN: 978-1-4704-4009-1
Product Code: DIMACS/51.E**

List Price: $120.00

Individual Member Price: $96.00

# Discrete Mathematical Chemistry

Share this page *Edited by *
*Pierre Hansen; Patrick Fowler; Maolin Zheng*

A co-publication of the AMS and DIMACS

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).

#### Readership

Graduate students, research mathematicians and chemists interested in combinatorics.

# Table of Contents

## Discrete Mathematical Chemistry

- Cover Cover11
- Title page iii4
- Contents vii8
- Photo x11
- Participants in the workshop xi12
- Contributing authors xiii14
- Foreword xv16
- Preface xvii18
- Photo of Mitsutaka Fujita xviii19
- Mitsutaka Fujita, 1959–1998 xix20
- The Clar and Fries problems for benzenoid hydrocarbons are linear programs 126
- Use of graph invariants in QMSA and predictive toxicology 934
- Isomorphism rejection in structure generation programs 2550
- Foldedness in linear polymers: A difference between graphical and Euclidean distances 3964
- Enumeration of fusenes to ℎ = 20 6388
- Characterizing properties of some graph invariants related to electron charges in the Hückel molecular orbital theory 79104
- Fast embeddings for planar molecular graphs 85110
- More icosahedral fulleroids 97122
- Representation of stereochemistry using combinatorial maps 117142
- Geometric symmetry and chemical equivalence 129154
- (3-6)-cages, hexagonal toroidal cages, and their spectra 139164
- A generalized ring spiral algorithm for coding fullerenes and other cubic polyhedra 175200
- An efficient algorithm for determining fixed bonds and normal components in a bipartite graph 189214
- Numerical solutions of the Laplace equation in chemical spaces 199224
- Chemical frameworks and hyperbolic tilings 203228
- Discrete mathematics for combinatorial chemistry 225250
- Carbon networks on cubic infinite periodic minimal surfaces 235260
- Applications of isometric embeddings to chemical graphs 249274
- Geometrical and combinatorial questions about fullerenes 261286
- Topological methods of molecular shape analysis: Continuum models and discretization 267292
- Random networks in two dimensions. Simulations and correlations 279304
- Group and graph theoretical perspectives on the structures of large icosahedral cages 293318
- Use of path matrices for a characterization of molecular structures 305330
- Star sets and star complements in finite graphs: A spectral construction technique 323348
- Geometry and energetics of high genus fullerenes and nanotubes 333358
- An abstract representation for molecular graphs 343368
- The Wulff-shape of large periodic sphere packings 367392
- On hypercycles and hypercircuits in hypergraphs 377402
- On maximal energy ordering of acyclic conjugated molecules 385410
- Back Cover Back Cover1418