DIMACS Workshop Discrete Mathematical Chemistry: Program

Sunday, March 22, 1998

05:00--07:00 Informal get-together party at Holiday Inn, Piscataway.

Monday, March 23, 1998

08:00--08:30 Continental Breakfast (each day) 08:30--08:35 Welcome from the DIMACS Director and the Organizers Session M.0. Chairman: Patrick Fowler, University of Exeter 08:35--09:35 Main Lecture Kurt Mislow, Princeton University, NJ "Molecular Rubber Gloves" 09:35--09:55 Break Session M.A. Chairman: Pierre Hansen, University of Montreal, Canada 09:55--10:20 Andreas Dress, Universitat Bielefeld, Germany "Constructive Molecular Geometry" 10:20--10:45 Dragos Cvetkovic, University of Belgrade, Yugoslavia "Characterizing Properties of Some Graph Invariants Related to Electron Charges in the Huckel Molecular Orbital Theory" 10:45--11:10 Petr Pancoska, University of Illinois at Chicago, IL "Spectra, Graphs and Proteins. Discrete Mathematical Tools for Structural Studies of Proteins" (co-authors: Nesetril, J., Janota, V.) 11:10--11:35 Philippe Vismara, E.N.S.A.M., France "An Abstract Representation for Molecular Graphs" 11:35--12:00 Andreas Dietz, University of Montpellier, France "Representation of Stereochemistry Using Combinatorial Maps" (co-authors: Fiorio, C., Habib, M., Laurenco, C.) 12:00--01:30 LUNCH Session M.B. Chairman: Maolin Zheng, Trihealth Information Systems, OH 01:30--01:55 Horst Sachs, Technical University of Ilmenau, Germany "Hexagonal Tilings of the Torus, (3,6)-Cages, and Their Spectra" (co-author: John, P.) 01:55--02:20 Daniel Huson, Princeton University, NJ "The Combinatorics of Periodic Tilings" 02:20--02:45 Peter Rowlinson, University of Stirling, Scotland, UK "Star Sets and Star Complements in Finite Graphs" 02:45--03:10 Troy Shinbrot, Rutgers University, NJ "Granular Patterns and Granular Coarsening" 03:10--03:30 Break Session M.C. Chairman: Milan Randic, Drake University, Iowa 03:30-03:55 Dan Rockmore, Dartmouth College, NH "Group Transforms for Chemistry" 03:55--04:20 C.M. Quinn, National University of Ireland, Ireland "Group and Graph Theory Perspectives on Large Icosahedral Carbon Cages" 04:20--04:45 Karen Collins, Wesleyan University, CT "Symmetry Breaking in Graphs" 04:45--05:05 Break Session M.D. Chairman: Gunnar Brinkmann, Universitat Bielefeld, Germany 05:05--05:30 Seymour B. Elk, Elk Technical Associates, NJ "The Graph Theoretical Logic Underlying Chemical Nomenclature. Why Eulerian Paths are Better Suited for Aliphatic Compounds vs Hamiltonian Paths for Benzenoids" 05:30--05:55 Siemion Fajtlowicz, University of Houston, TX "Representation of C 60 and GRAFFITI's Conjectures about Stable Fullerenes" (co-author: Larson, C.) 05:55--06:20 Gilles Caporossi "Using AutoGraphiX to Explore Chemical Graphs" (co-author: Hansen, P.) 06:30 Cocktail party at DIMACS building.

Tuesday, March 24, 1998

08:00--08:30 Continental Breakfast Session T.0. Chairman: Andreas Dress, University of Bielefeld, Germany 08:30--09:30 Main Lecture Gunnar Brinkmann, Universitat Bielefeld, Germany "Problems in Generating Chemical Structures" 09:30--09:50 Break Session T.A. Chairman: Jacques-Emile Dubois, University Denis Diderot Paris VII, France 09:50--10:15 Bruce King, University of Georgia, GA "Carbon Networks on Cubic Infinite Periodic Minimal Surfaces" 10:15--10:40 Adalbert Kerber, Universitat Bayreuth, Germany "Mathematics for Combinatorial Chemistry" 10:40--11:05 P.G. Mezey, University of Saskatchewan, Canada "Topological Methods of Molecular Shape Analysis" 11:05--11:30 Thomas Harmuth, Universitat Bielefeld, Germany "The Construction of Cubic Maps with Prescribed Genus and Face Sizes" 11:30-12:05 Olaf Delgado, University of Bielefeld, Germany " Fast and Simple Embedding of Planar Graphs" 12:05--01:30 LUNCH Session T.B. Chairman: Horst Sachs, Technical University of Ilmenau, Germany 01:30--01:55 Milan Randic, Drake University, Iowa "Path Matrices" (co-author: Guo, X.) 01:55--02:20 J. Malkevitch, York College (CUNY), NY "Geometrical and Combinatorial Questions About Fullerenes" 02:20--02:45 Humberto Terrones, Instituto de Fisica, Mexico "Geometry and Energetics of High Genus Fullerenes and Nanotubes" (co-author: Terrones, M.) 02:45--03:10 Tomaz Pisanski, Univerza v Ljubljani, Slovenia "A Generalized Ring Spiral Algorithm for Generating Fullerenes and Other Cubic Polyhedra" (co-authors: Fowler, P., Graovac, A., Zerovnik, J.) 03:10--03:30 Break Session T.C. Chairman: Subhash C. Basak, University of Minnesota, MN 03:30--03:55 Raul E. Valdes-Perez, Carnegie Mellon University, PA "Computer-Catalyzed Chemistry: All Simplest Reaction Mechanisms Consistent with the Evidence" (co-author: Zeigarnik, A.V.) 03:55--04:20 Andrew Zeigarnik, Lomonosov Academy of Fine Chemical Technology, Russia "Graphs and Chemical Reaction Mechanisms" 04:20--04:45 Bernhard Gruber, Technische Universitat Munchen, Germany "Handling Synthesis Planning in Combinatorial Chemistry by Group Theory" 04:45--05:05 Break Sesstion T.D. Chairman: Louis V. Quintas, Pace University, NY 05:05--05:30 Sandi Klavzar, University of Maribor, Slovenia "Applications of Isometric Embeddings to Chemical Graphs" 05:30--05:55 Fuji Zhang, Xiamen University, China "Ordering the Trees with a Perfect Matching by Their Energies" (co-author: Li, H.) 05:55--06:20 Stephen T. Hyde, Australian National University, Australia "2-d Hyperbolic Nets" 06:30--07:00 Paper fair and software demonstration

Wednesday, March 25, 1998

08:00--08:30 Continental Breakfast Session W.A. Chairman: Raul E. Valdes-Perez, Carnegie Mellon University, PA 08:30--08:55 Kathie Cameron, Wilfrid Laurier University, Canada "Disjoint Monotone Paths in Simple Regions: Some Combinatorial Geometry Motivated by a Problem About Benzenoid Hydrocarbons" (co-author: Sachs, H.) 08:55--09:20 Xiaofeng Guo, On leave from Xinjiang University Drake University, IOWA "An Efficient Algorithm for Determining Fixed Bonds and Normal Components in a Bipartite Molecular Graph" (co-author: Randic, M.) 09:20--09:55 Hernan Abeledo, The George Washington University, DC "Integral Polyhedra and Maximum Resonant Sets" (co-author: Atkinson, G.W.) 09:55-10:15 Break Session W.B. Chairperson: Kathie Cameron, Wilfrid Laurier University, Canada 10:15--10:40 Ray Hefferlin, Southern Adventist University, TN "Property Correlations Among Small Molecules" 10:40--11:05 Subhash C. Basak, University of Minnesota, MN "Use of Graph Invariants in QSAR in Predictive Toxicology" (co-authors: Gute, B.D., Grunwald, G.D.) 11:05--11:30 Jacques-Emile Dubois, University Denis Diderot Paris VII, France "DARC Concentric and Ordered Description of Structural Entities: NEW and HYBRID Strategies for Similarity Expression" 11:30-11:55 Bo Tao Fan, Universite Paris 7, France "Molecular Graph Handling" (co-authors: Panaye, A., Doucet, J.-P., Barbu, A.) 11:55--01:30 LUNCH Session W.C. Chairman: Fuji Zhang, Xiamen University, China 01:30--01:55 Louis V. Quintas, Pace University, NY "A Reversible Random Graph Process for Graphs with Bounded Vertex Degree" (co-author: Balinska, K.T.) 01:55--02:20 E.C. Constable, University of Basel, Switzerland "From Coordination Chemistry to Topological Complexity" 02:20--02:45 Jerry LR Chandler "Applications of Category Theory to Theoretical Biochemistry" 02:45--03:10 Break Session W.D. Chairman: Peter Rowlinson 02:45--03:10 Joerg M. Wills, University of SIEGEN, Germany "Large Sphere Packings, Wulff Shape and Crystal Growth" 03:35--04:00 Helgo M. Ohlenbusch, Worcester Polytechnic Institute, MA "Simulation and Analysis of 2D Disordered Cellular Structures" (co-authors: Aste, T., Dubertret, B., Rivier, N.) 04:00--04:20 Break Session W.E. Chairman: Hernan AbeledoThe George Washington University, DC 04:20--04:45 Maolin Zheng, Trihealth nformation Systems, OH "Enumeration of Fusenes to h=20" (co-authors: Caporossi, G , Hansen, P.) 04:45--05:10 Roberto Aringhieri, Universita degli Studi di Pisa, Italy "A Linear Algorithm for the Hyper-Wiener Number of Chemical Trees" (co-authors: Hansen, P., Malucelli, F.)


Those who have not yet given the title and/or abstract of their presentation are kindly requested to do so before February 28, 1998, by email to
Participants, if any, who are unable to attend the whole workshop (and have not yet told the organizers about it) are kindly requested to specify when they will be present by email at the above address.

The final program will be sent to all participants shortly before the workshop.


If for some reasons some scheduled participants are unable to come, they should warn the organizers as soon as possible to facilitate design of the final program.


As announced, proceedings of the workshop will be published in a refereed volume of the DIMACS Series in Discrete Mathematics and Theoretical Computer Science by the American Mathematical Society. All authors will receive shortly from AMS a brochure specifying the format in which to write their papers.

To make the refereeing process short and have a timely volume, it would be preferable to submit papers (in five copies) at the time of the meeting. Should this not be possible, papers could still be submitted up to the deadline of June 30, 1998.

Pierre Hansen, Patrick Fowler and Maolin Zheng, the organizers of the workshop, will be editors of the proceedings. Help from the participants in the refereeing process will be appreciated and may be requested at the meeting.


Some time will be available for informal software demonstrations. Participants wishing to present their programs should warn the organizers (unless already done), check on the DIMACS web site that the required equipment is available and contact DIMACS directly with any questions related to this matter.
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Document last modified on November 2, 1998.