Browsing by Author "Zuo, Xuewu"

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Entropy Measures of Topological Indices Based Molecular Structure of Benzenoid Systems
(Taylor & Francis Ltd, 2024) Zuo, Xuewu; Shooshtari, Hajar; Cancan, Murat
Graph theory plays a significant role in the applications of chemistry, pharmacy, communication, maps, and aeronautical fields. A benzenoid is a class of chemical compounds with at least one benzene ring(hexagon as a graph) and resonance bonds in the benzene ring give increased stability in benzenoids. The molecules of chemical compounds are modeled as a graph to study the properties of the compounds. The geometric structure of the compound relates to a few physical properties such as boiling point, enthalpy, & pi;-electron energy, and molecular weight. Entropy is a thermodynamic function in physics that measures the randomness and disorder of molecules in a particular system or process based on the diversity of configurations that molecules might take. Degree-based entropy is used to address a wide range of problems in the domains of mathematics, biology, chemical graph theory, organic and inorganic chemistry, and other disciplines. This paper focusses on computing analytical expressions of degree-based entropy measures for benzenoid systems.
On Molecular Descriptors of Polycyclic Aromatic Hydrocarbon
(Taylor & Francis Ltd, 2024) Zuo, Xuewu; Jahanbani, Akbar; Cancan, Murat
A variety of graphical invariants have been described and tested, offering lots of applications in the fields of nanochemistry, computational networks, and different scientific research areas. One commonly studied group of invariants is the topological index, which allows research on the chemical, biological, and physical properties of a chemical structure. Topological indices are numerical quantities that can be used to describe the properties of the molecular graph. In this article, we draw from the analytically closed formulas of molecular structures of polycyclic aromatic hydrocarbons by calculating temperature-based topological indices. Our results in this paper may be useful to better understand many physical and chemical properties of polycyclic aromatic hydrocarbons.
On the Expected Values of Topological Indices in Random Phenylene Chains
(Taylor & Francis Ltd, 2024) Wang, Xiaojiao; Zuo, Xuewu; Jahanbani, Akbar; Cancan, Murat
The phenylenes exhibit unique physicochemical properties due to their aromatic and antiaromatic rings. The main object of this paper is to determine the expected values of the arithmetic-geometric and augmented Zagreb indices for random phenylene chains. The comparisons between the expected values of these indices with respect to the random phenylene chains have been determined explicitly. The graphical illustrations have been given in terms of the differences between the expected values of these indices.
On the Molecular Structure of Remdesivir Compound Applied for the Treatment of Corona Virus
(Taylor & Francis Ltd, 2024) Zhang, Lei; Wang, Yong; Atapour, Maryam; Zuo, Xuewu; Cancan, Murat
Coronavirus is a family of viruses that cause upper respiratory infections in humans. Drug properties can be obtained by studying the molecular structure of corresponding drugs. The calculation of the topological index of a drug structure enables scientists to have a better understanding of the physical chemistry and biological characteristics of drugs. In this paper, we study topological indices and find the exact formulas for general topological indices mSO gamma(G) and KA(gamma,eta)1(G). By the appropriate choice of parameters gamma and eta, several new/old inequalities that reveal topological indices are obtained.