Novel molecular hybrid geometric-harmonic-Zagreb degree based descriptors and their efficacy in QSPR studies of polycyclic aromatic hydrocarbons
The physicochemical characteristics of polycyclic aromatic compounds critical to
environmental modelling such as octanol partition coefficients, solubility, lipophilicity …
environmental modelling such as octanol partition coefficients, solubility, lipophilicity …
[HTML][HTML] Quantitative structure-property relationships (QSPR) of valency based topological indices with Covid-19 drugs and application
The purpose of this analysis is to establish a quantitative structure–property relationship
(QSPR) between eV and ve-degree based topological descriptors and measured …
(QSPR) between eV and ve-degree based topological descriptors and measured …
Statistical significance of valency-based topological descriptors for correlating thermodynamic properties of benzenoid hydrocarbons with applications
This paper employs valency descriptors to investigate their predictive potential for
determining thermodynamic properties of benzenoid hydrocarbons. It is customary to …
determining thermodynamic properties of benzenoid hydrocarbons. It is customary to …
Correlation ability of degree-based topological indices for physicochemical properties of polycyclic aromatic hydrocarbons with applications
Several chemical and medical experimentation reveals a dependence of physicochemical
and biological properties of a compound on its molecular structure. Molecular/topological …
and biological properties of a compound on its molecular structure. Molecular/topological …
Topological characterization and entropy measures of tetragonal zeolite merlinoites
Stimulated by QSAR and QSPR studies, bond additive topological indices have been
investigated with physicochemical and structural properties of mineral networks. Through …
investigated with physicochemical and structural properties of mineral networks. Through …
[HTML][HTML] Quality testing of spectrum-based distance descriptors for polycyclic aromatic hydrocarbons with applications to carbon nanotubes and nanocones
In this paper, we investigate the predictive potential of commonly occurring spectrum-based
distance descriptors which are based on eigenvalues of distance-related chemical matrices …
distance descriptors which are based on eigenvalues of distance-related chemical matrices …
Quantitative structure–property relationship of Ev‐degree and Ve‐degree based topological indices: physico‐chemical properties of benzene derivatives
A quantitative structure–property relationship study was performed for the prediction of
physical properties of 22 benzene derivatives using ev‐degree and ve‐degree topological …
physical properties of 22 benzene derivatives using ev‐degree and ve‐degree topological …
[HTML][HTML] Graphs with given connectivity and their minimum Sombor index having applications to QSPR studies of monocarboxylic acids
The Sombor index, introduced by Gutman in 2021, represents a novel graphical topological
descriptor reliant upon graph degree information. It holds promise for elucidating the …
descriptor reliant upon graph degree information. It holds promise for elucidating the …
Predictive potential of eigenvalues-based graphical indices for determining thermodynamic properties of polycyclic aromatic hydrocarbons with applications to …
For the structure–property modeling of thermodynamic properties of polycyclic aromatic
hydrocarbons (PAHs), this paper explores the effectiveness of a specific class of graphical …
hydrocarbons (PAHs), this paper explores the effectiveness of a specific class of graphical …
[HTML][HTML] Extremal hyper-Zagreb index of trees of given segments with applications to regression modeling in QSPR studies
Abstract Introduced by Gutman & Trinajstić in 1972, the two well-known Zagreb indices
efficiently determine the total π-electron energy of alternant hydrocarbons. The hyper …
efficiently determine the total π-electron energy of alternant hydrocarbons. The hyper …