The enthalpy of formation of a set of 60 hydroarbons is calculated on the basis of topological descriptors defined from the distance and detour matrices within the realm of the QSAR/QSPR theory. Linear and non-linear polynomials fittings are made and results show the need to resort to higher-order regression equations in order to get better concordances between theoretical results and experimental available data. Besides, topological indices computed from maximum order distances seems to yield rather satisfactory predictions of heats of formation for hydrocarbons.Facultad de Ciencias Exacta
A survey of a number of molecular descriptors based on distance matrices and distance eigenvalues is...
A comparative study of 36 molecular descriptors derived from the topologicaldistance matrix and van ...
AbstractA quantitative structure–property relationship (QSPR) study was performed for prediction of ...
The enthalpy of formation of a set of 60 hydroarbons is calculated on the basis of topological descr...
The enthalpy of formation of a set of 60 hydroarbons is calculated on the basis of topological descr...
1354-1359The Gibbs free energy for a set of 60 hydrocarbons is calculated on the basis of topologic...
Maximum topological distance-based indices are used together with standard ones to compute the hydro...
Chemical structures of organic compounds are characterized numerically by a variety of structural de...
Some new topological indices based on the distance matrix and Randic connectivity (as graph invarian...
A new predictive method based on Partial Order Ranking is introduced in the realm of the QSPR–QSAR T...
We draw attention to graphical matrices as a source of numerous structural invariants that could be ...
We develop the idea that the use of ad hoc molecular descriptors in QSAR/QSPR studies is not an opti...
A novel topological approach for obtaining a family of new molecular descriptors is proposed. In thi...
We examine the encoding of chemical structure of organic compounds by Labeled Hydrogen-Filled Graphs...
We report the results of a calculation of the normal boiling points of a representative set of 200 o...
A survey of a number of molecular descriptors based on distance matrices and distance eigenvalues is...
A comparative study of 36 molecular descriptors derived from the topologicaldistance matrix and van ...
AbstractA quantitative structure–property relationship (QSPR) study was performed for prediction of ...
The enthalpy of formation of a set of 60 hydroarbons is calculated on the basis of topological descr...
The enthalpy of formation of a set of 60 hydroarbons is calculated on the basis of topological descr...
1354-1359The Gibbs free energy for a set of 60 hydrocarbons is calculated on the basis of topologic...
Maximum topological distance-based indices are used together with standard ones to compute the hydro...
Chemical structures of organic compounds are characterized numerically by a variety of structural de...
Some new topological indices based on the distance matrix and Randic connectivity (as graph invarian...
A new predictive method based on Partial Order Ranking is introduced in the realm of the QSPR–QSAR T...
We draw attention to graphical matrices as a source of numerous structural invariants that could be ...
We develop the idea that the use of ad hoc molecular descriptors in QSAR/QSPR studies is not an opti...
A novel topological approach for obtaining a family of new molecular descriptors is proposed. In thi...
We examine the encoding of chemical structure of organic compounds by Labeled Hydrogen-Filled Graphs...
We report the results of a calculation of the normal boiling points of a representative set of 200 o...
A survey of a number of molecular descriptors based on distance matrices and distance eigenvalues is...
A comparative study of 36 molecular descriptors derived from the topologicaldistance matrix and van ...
AbstractA quantitative structure–property relationship (QSPR) study was performed for prediction of ...
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