M.Phil / MS
Permanent URI for this collectionhttps://repository.cuilahore.edu.pk/handle/123456789/52
This collection archives the complete set of theses produced by students of the COMSATS University Islamabad, Lahore Campus.
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Item Topological Indices Based on Line Graph of Different Chemical and Non-Chemical Structures(Library Information Services, COMSATS University Islamabad, Lahore Campus, 2021) Alizeh Muhammad; CIIT/SP20-RMT-017/LHR; Dr. Muhammad Hussain; LHR TP 9572Chemical compounds have variety of physicochemical, toxicological and pharmaco- logical properties which predict their nature and how they will react. But the study of these properties requires Herculean and laborious experimentation so its alternative, topological indices were invented about 150 years ago which is the greatest break- through in the field of mathematical chemistry. It provides the substitute to scrutinize the behavior of chemical graphs and an easy approach for substantiating their existing numerous properties and thus helps in designing novel drugs and compounds. This was achieved due to the birth of chemical graph theory in which modeling of chemical compounds can be done. In this research, miscellaneous mathematical and computational techniques are applied for the calculation of several degree-based and spectrum-based topological invariants for boric acid (H3BO3) layer structure’s derivatives (subdivision, line graph and caged chain). The molecular descriptors being computed are the harmonic index; two ver- sions of Randic´, sum-connectivity, atom-bond connectivity, geometric-arithmetic and Zagreb indices. Besides these, the list also includes Estrada index, energy and the distance energy of above-named graphs. Pre-invented formulae are used for their cal- culation and for spectrum-based invariants, polynomials are generated and vindicated based on results.Item Topological Indices Based on Line Graph of Different Chemical and Non Chemical Structures(Library Information Services COMSATS University Lahore Campus, 2024-03-18) Sehrish Aslam; SP23-RMT-037; Prof. Dr. Muhammad Hussain; LHR TP 9572The utilization of graph theory has expanded considerably across various disciplines, with notable advancements in chemical graph theory. In recent years, researchers have explored numerous innovative avenues within this field. A chemical graph models a molecule by representing atoms as vertices and chemical bonds as edges. Analyzing topological indices, which are mathematical measures of a molecule’s structure, is crucial for understanding its physical and chemical properties. Firstly, we focused on degree-based topological indices, namely the Randic index, atom bond connectivity index, geometric arithmetic index, the first and the second Zagreb indices and co-indices, hyper Zagreb index, Hyper Zagreb index of Subdivision graph and Line graph of Niobium Dioxide NbO2.