Mathematical modeling in chemistry
著者
書誌事項
Mathematical modeling in chemistry
VCH, c1991
- : Weinheim
- : New York
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注記
"Reprint from Journal of mathematical chemistry, vol. 7, 1991"--T.p. verso
Includes bibliographical references and index
内容説明・目次
内容説明
What do molecules look like and how do they change their shape in chemical reactions? The answers to such questions are elucidated in this book, which gives a comprehensive and topical overview of mathematical modelling in chemistry. In 21 chapters leading research groups describe recent progress in stereochemistry and shape analysis, reactivity and reaction modelling, chemical properties and QSAR, and algorithmic approaches. Their collective experience will enable the reader to implement the latest mathematical models to analyze molecular properties and chemical reactions.
目次
- Part 1 Stereochemistry and shape analysis: chemical stereographs - an extension of chemical graphs for representing stereochemical and conformational structures, M. Johnson, et al
- the degree of similarity of three-dimensional bodies - application to molecular shape analysis, P.G. Mesey
- topological aspects of chemically significant polyhedra, R.B. King
- experimental tests of chirality algebra, R.B. King. Part 2 Reactivity and reaction modelling: temperature dependence of the configurational free energy of a branched polymer, S.G. Whittington, et al
- string model of chemical reaction co-ordinate, A. Tachibana
- enumeration of organic reactions by counting substructures of imaginary transition structures, importance of orbits governed by coset representations, S. Fujita
- group-theoretical approach to the investigation of reaction graphs for highly degenerate rearrangements of chemical compounds, 1, criterion of the connectivity of a graph, M.H. Kiln, et al. Part 3 Chemical properties and QSAR: generalized molecular descriptors, M. Randid
- prediction of molecular flexibility in halogenated alkanes via fractal dimensionality, D.H. Rouvray and H. Kumazaki
- a graph theory-based "expert system" methodology for structure-activity studies, G. Klopman and R.V. Henderson
- application of the stepwise clustering method for efficient drawing of biopolymer structures, M. Oyama, et al
- an index of electrotopological state for atoms in molecules, L.B. Kier, et al
- predicting properties of molecules using graph invariants, S.C. Basak, et al
- the hypothetical active site lattice - in vitro and in vivo exploration using a three-dimensional QSAR technique, A.M. Doweyko. Part 4 Algorithmic apporaches and miscellaneous topics: factorization and recursion relations of the matching and characteristic polynomials of periodic polymer networks, H. Hosoya
- computer-aided generation of IUPAC nomeclatures for acyclic compounds, H. Abe, et al
- Huckel and Moebius cyclic conjugated molecules, N. Mizoguchi
- Hamiltonian graph representation of zeolite frameworks and Si, al ordering in the framework, M. Sato
- graph theory and the PPP method, K. Balasubramanian
- reassessing the transformation step in factor theory, the case for a non-orthogonal transformation matrix, A. Muller.
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