Symmetry And Combinatorial Enumeration In Chemistry

This book is written to introduce a new approach to stereochemical problems and to combinatorial enumerations in chemistry. This approach is based on group the ory, but different from conventional ways adopted by most textbooks on chemical group theory. The difference sterns from their starting points: conjugate subgroups and conjugacy classes. The conventional textbooks deal with linear representations and character ta bles of point groups. This fact implies that they lay stress on conjugacy classesj in fact, such group characters are determined for the respective conjugacy classes. This approach is versatile, since conjugacy classes can be easily obtained by ex amining every element of a group. It is unnecessary to know the group-subgroup relationship of the group, which is not always easy to obtain. The same situa tion is true for chemical enumerations, though these are founded on permutation groups. Thus, the P6lya-Redfield theorem (1935 and 1927) uses a cycle index that is composed of terms associated with conjugacy classes.

In 1937 there appeared a paper that was to have a profound influence on the progress of combinatorial enumeration, both in its theoretical and applied aspects. Entitled Kombinatorische Anzahlbest immungen jUr Gruppen, Graphen und chemische Verbindungen, it was published in Acta Mathematica, Vol. 68, pp. 145 to 254. Its author, George Polya, was already a mathematician of considerable stature, well-known for outstanding work in many branches of mathematics, particularly analysis. The paper in Question was unusual in that it depended almost entirely on a single theorem -- the "Hauptsatz" of Section 4 -- a theorem which gave a method for solving a general type of enumera tion problem. On the face of it, this is not something that one would expect to run to over 100 pages. Yet the range of the applica tions of the theorem and of its ramifications was enormous, as Polya clearly showed. In the various sections of his paper he explored many applications to the enumeration of graphs, principally trees, and of chemical isomers, using his theorem to present a comprehen sive and unified treatment of problems which had previously been solved, if at all, only by ad hoc methods. In the final section he investigated the asymptotic properties of these enumerational results, bringing to bear his formidable insight as an analyst

This is a book which considers several isomer-enumeration methods in organic chemistry. Three main topics are exemplified here: viz., theorem of polya, coset representation theory and marks of a group (method of Fujita) and wreath and generalized wreath product groups (method of Balasubramanian). Rigorous proofs have been replaced by an example-oriented, intuitive approach which exposes many problems of real chemical importance.

Over the last decade, increased attention to reaction dynamics, combined with the intensive application of computers in chemical studies, mathematical modeling of chemical processes, and mechanistic studies has brought graph theory to the forefront of research. It offers an advanced and powerful formalism for the description of chemical reactions and their intrinsic reaction mechanisms. Chemical Reaction Networks: A Graph-Theoretical Approach elegantly reviews and expands upon graph theory as applied to mechanistic theory, chemical kinetics, and catalysis. The authors explore various graph-theoretical approaches to canonical representation, numbering, and coding of elementary steps and chemical reaction mechanisms, the analysis of their topological structure, the complexity estimation, and classification of reaction mechanisms. They discuss topologically distinctive features of multiroute catalytic and noncatalytic and chain reactions involving metal complexes. With it's careful balance of clear language and mathematical rigor, the presentation of the authors' significant original work, and emphasis on practical applications and examples, Chemical Reaction Networks: A Graph Theoretical Approach is both an outstanding reference and valuable tool for chemical research.

Chirality and stereogenicity are closely related concepts and their differentiation and description is still a challenge in chemoinformatics. In his 2015 book, Fujita developed a new stereoisogram approach that provided theoretical framework for mathematical aspects of modern stereochemistry. This new edition includes a new chapter on Computer-Oriented Representations developed by the author based on Groups, Algorithms, Programming (GAP) system.

First Published in 2004. Routledge is an imprint of Taylor & Francis, an informa company.

This volume contains selected papers presented at the Spring School and International Conference on Combinatorics. Topics discussed include: Enumeration, Design, Graphs, Hypergraphs and Combinatorial Optimization, etc. Covering a broad range, this book should appeal to a wide spectrum of researchers in combinatorics and graph theory. Contents:Partial n-Solution to the Modular n-Queens Problem II (M R Chen et al)Power-Type Generating Functions and Asymptotic Expansions (L C Hsu)Enumeration Using Cycle Indices and Marks (E K Lloyd)Design Patterns of Incomplete Block Designs for Parallel Line Assays (P D Puri & L R Gupta)Research about the Structure of EGD/(2t-1) — PBIB Designs (J Y Xu)Strongly Extendable Graphs I (Z Q Chen)Group Generation of Self-Complementary Graphs (R Figueroa & R E Guidici)Decomposition of Kn into Degenerate Graphs (R Klein & J Schönheim)Homo-morphisms on n-Dimensional Line Digraphs (X L Li & F J Zhang)Total Chromatic Number of Graphs G having Maximum Degree |G|– 3 (H P Yap)On Optimal Network with Quasi-Full Steiner Topology (J Y Ding & G D Song)A General Scheme for Solving Linear Complementarity Problems in the Setting of Oriented Matroids (T Terlaky & Z-M Wang)A Linear Programming Interpretation of Lemke's Scheme I (R Zhou)and other papers Readership: Mathematicians. keywords:

REVIEWS IN COMPUTATIONAL CHEMISTRY Kenny B. Lipkowitz, Raima Larter, and Thomas R. Cundari This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. TOPICS COVERED IN Volume 21 iNCLUDE AB INITIO QUANTUM SIMULATION IN SOLID STATE CHEMISTRY; MOLECULAR QUANTUM SIMILARITY; ENUMERATING MOLECULES; VARIABLE SELECTION; BIOMOLECULAR APPLICATIONS OF POISSON-BOLTZMANN METHODS; AND DATA SOURCES AND COMPUTATIONAL APPROACHES FOR GENERATING MODELS OF GENE REGULATORY NETWORKS. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." --JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." --JOURNAL OF THE AMERICAN CHEMICAL SOCIETY