21. Volume 51 "Discrete Mathematical Chemistry" VOLUME Fifty One TITLE Discrete mathematical chemistry EDITORS PierreHansen, Patrick Fowler and Maolin Zheng. Ordering Information. http://dimacs.rutgers.edu/Volumes/Vol51.html

DIMACS Series in Discrete Mathematics and Theoretical Computer Science VOLUME Fifty One TITLE: "Discrete Mathematical Chemistry" EDITORS: Pierre Hansen, Patrick Fowler and Maolin Zheng Ordering Information This volume may be obtained from the AMS or through bookstores in your area. To order through AMS contact the AMS Customer Services Department, P.O. Box 6248, Providence, Rhode Island 02940-6248 USA. For Visa, Mastercard, Discover, and American Express orders call 1-800-321-4AMS. You may also visit the AMS Bookstore and order directly from there. DIMACS does not distribute or sell these books. 1. Preface 2. Table of Contents PREFACE 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 topicfrom 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.

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Babel, L.; Chuvaeva, I.V.; Klin, M.; Pasechnik, D.V. : Algebraic Combinatorics... Author(s) Babel, L.; Chuvaeva, I.V.; Klin, M.; Pasechnik, D.V. Title Algebraic Combinatorics in Mathematical Chemistry. Methods and Algorithms. II. Program Implementation of the Weisfeiler-Leman Algorithm Electronic source [gzipped ps-file] [gzipped ps-file] (The gzipped ps-file on this server includes the official cover pages of the report, pictures in the report might not appear in the dvi-versions) Preprints series Techn. Univ. München, Fak. f. Math., Report (Blauer Bericht) TUM M9701, 45 pages Mathematics Subject Classification 68R10 [ Computer science, Discrete mathematics in relation to computer science, Graph theory] 05C85 [ Combinatorics, Graph theory, Graph algorithms] 05E99 [ Combinatorics, Algebraic combinatorics, None of the above but in this section] Abstract The stabilization algorithm of Weisfeiler and Leman has as an input any square matrix $A$ of order $n$ and returns the minimal cellular (coherent) algebra $W(A)$ which includes $A$.

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