Browsing by Author "Khan, Abdul Rauf"

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Computation of Differential and Integral Operators Using M-Polynomials of Gold Crystal
(Cell Press, 2024) Khan, Abdul Rauf; Bhatti, Saad Amin; Imran, Muhammad; Tawfiq, Ferdous M. O.; Cancan, Murat; Hussain, Shahid
Gold is generally considered a noble metal since it is inherently inert in its bulk state. However, gold demonstrates reactivity when it is in its ionic state. The inherent inertness of bulk gold has resulted in its widespread recognition as a vital raw material in various biomedical processes. The applications of these technologies include drug delivery microchips, dental prostheses, reconstructive surgery, culinary additives, and cardiovascular stents. Gold can also exist in molecules or ions, particularly gold ions, which facilitates the production of gold nanomaterials. In this paper, we have computed differential and integral operators by using the M-Polynomial of gold crystals and by utilizing this polynomial, we have also computed eleven topological indices like 1st Zagreb, 2nd Zagreb, Hyper, Sigma, Second Modified, General Randic, General Reciprocal Randic, 3rd Redefined Zagreb, Symmetric Division Degree, Harmonic, Inverse Sum indices for the structure of Gold crystal.
Molecular Temperature Descriptors as a Novel Approach for Qspr Analysis of Borophene Nanosheets
(Public Library Science, 2024) Khan, Abdul Rauf; Ullah, Zafar; Imran, Muhammad; Malik, Sidra Aziz; Alamoudi, Lamis M.; Cancan, Murat
Borophene nanosheets appear in various sizes and shapes, ranging from simple planar structures to complicated polyhedral formations. Due to their unique chemical, optical, and electrical properties, Borophene nanosheets are theoretically and practically attractive and because of their high thermal conductivity, boron nanosheets are suitable for efficient heat transmission applications. In this paper, temperature indices of borophene nanosheets are computed and these indices are employed in QSPR analysis of attributes like Young's modulus, Shear modulus, and Poisson's ratio of borophene nanosheets and borophene beta 12 sheets. The regression model for the F-Temperature index is discovered to be the best fit for shear modulus, the reciprocal product connectivity temperature index is discovered to be fit for Poisson's ratio and the second hyper temperature index is discovered to be fit for Young's modulus based on the correlation coefficient.
A Paradigmatic Approach To Find the Valency-Based K-Banhatti and Redefined Zagreb Entropy for Niobium Oxide and a Metal-Organic Framework
(Mdpi, 2022) Ghani, Muhammad Usman; Sultan, Faisal; El Din, El Sayed M. Tag; Khan, Abdul Rauf; Liu, Jia-Bao; Cancan, Murat
Entropy is a thermodynamic function in chemistry that reflects the randomness and disorder of molecules in a particular system or process based on the number of alternative configurations accessible to them. Distance-based entropy is used to solve a variety of difficulties in biology, chemical graph theory, organic and inorganic chemistry, and other fields. In this article, the characterization of the crystal structure of niobium oxide and a metal-organic framework is investigated. We also use the information function to compute entropies by building these structures with degree-based indices including the K-Banhatti indices, the first redefined Zagreb index, the second redefined Zagreb index, the third redefined Zagreb index, and the atom-bond sum connectivity index.