caa a22 4500 465754783 CHVBK 20180323111844.0 cr unu---uuuuu 170327e19901201xx s 000 0 eng 10.1007/BF01170015 doi (NATIONALLICENCE)springer-10.1007/BF01170015 Graph-theoretic cluster expansions. Thermochemical properties for alkanes [Elektronische Daten] [Mary McHughes, R. Poshusta] Numerical studies of Klein's graph-theoretic cluster expansion ansatz (CEA) are made for several thermochemical properties and graph-theoretic ("topologica”) indices of alkanes. The ansatz expresses any molecular property in terms of unique numerical contributions arising from structural descriptors, subgraphs of the molecular structural formula, called clusters. The collection of cluster contributions comprises a unique fingerprint or signature characterizing each property. Signatures are pattern recognition tools which can be used to (1) identify the most significant structural descriptors for each property, and (2) analyze for similarity and dissimilarity among properties and indices. Visual renderings of CEA signatures display the structural origins of properties in an easily appreciated form. J.C. Baltzer AG, Scientific Publishing Company, 1990 McHughes Mary Department of Chemistry, Washington State University, 99164-4630, Pullman, Washington, USA aut Poshusta R. Department of Chemistry, Washington State University, 99164-4630, Pullman, Washington, USA aut Journal of Mathematical Chemistry Kluwer Academic Publishers 4/1(1990-12-01), 227-249 0259-9791 4:1<227 1990 4 10910 https://doi.org/10.1007/BF01170015 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF01170015 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- McHughes Mary Department of Chemistry, Washington State University, 99164-4630, Pullman, Washington, USA aut NATIONALLICENCE 700 1- Poshusta R. Department of Chemistry, Washington State University, 99164-4630, Pullman, Washington, USA aut NATIONALLICENCE 773 0- Journal of Mathematical Chemistry Kluwer Academic Publishers 4/1(1990-12-01), 227-249 0259-9791 4:1<227 1990 4 10910 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer