[HTML][HTML] QSPR analysis of carbon allotropes by employing molecular descriptors and information entropies
The inherent qualities of carbon nanosheets that come from their underlying molecular
structure have drawn an enormous amount of interest from researchers. Molecular …
structure have drawn an enormous amount of interest from researchers. Molecular …
Modified reverse degree descriptors for combined topological and entropy characterizations of 2D metal organic frameworks: applications in graph energy prediction
ARA Kalaam, AB Greeni, M Arockiaraj - Frontiers in Chemistry, 2024 - frontiersin.org
Topological descriptors are widely utilized as graph theoretical measures for evaluating the
physicochemical properties of organic frameworks by examining their molecular structures …
physicochemical properties of organic frameworks by examining their molecular structures …
Multiplicative versus scalar multiplicative degree based descriptors in QSAR/QSPR studies and their comparative analysis in entropy measures
Modern research on medical experiments confirms that the physicochemical characteristics
of chemical compounds have a strong connection with their molecular structure. In this line …
of chemical compounds have a strong connection with their molecular structure. In this line …
Comparative analysis of reverse degree and entropy topological indices for drug molecules in blood cancer treatment through QSPR regression models
M Arockiaraj, AB Greeni… - Polycyclic Aromatic …, 2024 - Taylor & Francis
The topological indices provide quantitative structural characteristics of drug molecules that
can be utilized to predict or establish correlations with the biological activity …
can be utilized to predict or establish correlations with the biological activity …
Reduced reverse degree-based topological indices of graphyne and graphdiyne nanoribbons with applications in chemical analysis
Abstract Graphyne and Graphdiyne Nanoribbons reveal significant prospective with diverse
applications. In electronics, they propose unique electronic properties for high-performance …
applications. In electronics, they propose unique electronic properties for high-performance …
Topological characterization and entropy measures of large cavity cycloarene oligomers
Topological indices are particular molecular descriptors identified through the employment
of graph-theoretical techniques, and they are very helpful in associating molecules with their …
of graph-theoretical techniques, and they are very helpful in associating molecules with their …
Predicting graph energy and entropy analysis of pent-heptagonal nanomaterials: Insights from regression models using generalized reverse degree-sum topological …
AB Greeni, ARA Kalaam, M Arockiaraj - Materials Today Communications, 2024 - Elsevier
Nanostructures have sparked notable interest in materials science due to their diverse
applications, especially carbon nanosheets with pentagonal–heptagonal variations have …
applications, especially carbon nanosheets with pentagonal–heptagonal variations have …
Neighbourhood sum degree-based indices and entropy measures for certain family of graphene molecules
J Yang, J Konsalraj, AA Raja S - Molecules, 2022 - mdpi.com
A topological index (TI) is a real number that defines the relationship between a chemical
structure and its properties and remains invariant under graph isomorphism. TIs defined for …
structure and its properties and remains invariant under graph isomorphism. TIs defined for …
Two-dimensional phthalocyanine frameworks: topological descriptors, predictive models for physical properties and comparative analysis of entropies with different …
Phthalocyanine derivative nanostructures are highly organized organometallic structures
that exhibit two-dimensional polymeric phthalocyanine frameworks. These conjugated …
that exhibit two-dimensional polymeric phthalocyanine frameworks. These conjugated …
Potential energy determination of NPT zeolite frameworks by information entropies
The topological characterization of molecular structures will enrich the zeolite family and
expand the possibility of develo** highly active catalysts in the field of microporous …
expand the possibility of develo** highly active catalysts in the field of microporous …