Mathematical modeling in chemistry
Paul G. Mezey · Medical Entomology and Zoology · 1991
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.