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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 chemi...
Twenty-nine papers from the March 1998 workshop connect issues between chemistry, discrete mathematics, and computer science. Participants discussed theoretical problems of chemistry expressed by discrete mathematics, chemical graph algorithms, coding theory applied to chemistry, applications of discrete mathematics in the chemical industry, open problems and directions for research in discrete mathematical chemistry, and software for discrete mathematical chemistry. Specific topics include isomorphism rejection in structure generation programs, fast embeddings for planar molecular graphs, geometric symmetry and chemical equivalence, and numerical solution of the Laplace equation in chemical space. Annotation copyrighted by Book News, Inc., Portland, OR.
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 chemi...
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