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A molecular connectivity model of the crystal densities and specific rotations of some natural amino acids and of the longitudinal relaxation rates of some natural amino acids and cyclic dipeptides is presented. While crystal densities and relaxation rates are better described by a set of three valence molecular connectivity indices {D (v),(0) X (v),(1) X… (More)

Eight different properties of three classes of compounds, metal halides, halomethanes, and chlorofluorocarbons, have been modeled with the aim to check the validity of the odd complete graph conjecture suggested for encoding the contribution of the inner-core electrons to the molecular connectivity indices. Modeling using this conjecture is compared with… (More)

Regression toward the mean effects are presented within the field of quantitative structure-activity relationship modeling and in situations in which multilinear regression techniques are considered for model building. The concept is related to the graphical aspect of some scatter plots (experimental vs fitted and fitted vs experimental values). These… (More)

A new algorithm for the delta(v) number, the basic parameter of molecular connectivity indices, is proposed. The new algorithm, which is centered on graph concepts like complete graphs and general graphs, encodes the information of the bonded hydrogen on different atoms through a perturbation parameter that makes use of no new graph concepts. The model… (More)

Twelve properties of a highly heterogeneous class of organic solvents have been modeled with a graph-theoretical molecular connectivity modified (MC) method, which allows to encode the core electrons and the hydrogen atoms. The graph-theoretical method uses the concepts of simple, general, and complete graphs, where these last types of graphs are used to… (More)

The core electron problem of atoms in chemical graph studies has always been considered as a minor problem. Usually, chemical graphs had to encode just a small set of second row atoms, i.e., C, N, O, and F, thus, graph and, in some cases, pseudograph concepts were enough to "graph" encode the molecules at hand. Molecular connectivity theory, together with… (More)