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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Subject: search.filters.subject.chemical graph theory

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Now showing 1 - 10 of 10
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    Degree Based Topological Co-Indices of Chemical Graphs
    (Library Information Services, COMSATS University Islamabad, Lahore Campus, 2021) Nazir Hussain; CIIT/SP20-RMT-021/LHR; Dr. Muhammad Kamran Siddiqui; LHR TP 7631
    Graph theory is playing a key role in applied and pure mathematics. The scope of graph theory is expanding day by day. In this thesis, we have evaluated some degree based topological co-indices, namely, the general Randic co-index for ∝= 1, −1, 1 2 , − 1 2 , the atom bond connectivity co- index, the geometric arithmetic co-index, the first and second Zagreb co-indices, the first and second Zagreb co-indices, the forgotten co-index, the hyper Zagreb co-index, the Balaban co-index, the first and second multiple Zagreb co-indices, the redefined first, second and third Zagreb co-indices for some chemical and lattices graphs like as line graph of Metal Organic Networks, Triangular Benzenoids Gn ⱯϵN, Zigzag edge cornoid fused with starphene zcs(k,l,m), Hony comb network (Hcn), Hydro chloroquine HCQ Conjugated Hydroxyethyl. My thesis comprising of eight chapters. In the first chapter we will define some fundamental definitions. In the 2nd chapter, we will find degree based topological Co- indices for line graph of Metal Organic Networks. In the 3rd chapter, we will find degree based topological Co- indices for Triangular Benzenoids Gn ⱯϵN. In the 4th chapter, we will find degree based topological Co- indices for Zigzag edge cornoid fused with starphene zcs(k,l,m). In the 5th chapter, we will find degree based topological Co- indices for Hony comb network (Hcn). In the 6th chapter, we will find degree based topological Co- indices for Hydro chloroquine HCQ Conjugated Hydroxyethyl. In the 7th chapter, we will present the conclusion of our thesis. In the last, we will present the references of our thesis
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    A Study on Astragaloside IV in View of Connectivity Indices
    (Library Information Services, COMSATS University Islamabad, Lahore Campus, 2021) Muhammad Tahir Hussain; CIIT/SP20-RMT-003/LHR; Dr. Sana Javed; LHR TP 7622
    Topological indices are frequently used in the analysis of different chemical or molecular compounds including drugs. This thesis mainly deals with the computation of degree-based topological indices of the drug Astrgaloside IV and Benzenoid and the construction of a network of the indices. The main objective is to detect the subnetworks of the network with highly connected links called modules and the master regulators in that module. This approach would help the researchers to investigate the physio-chemical characteristics of a Astrgaloside IV based on the master regulatory index in the module where a master regulator index is an index that is at the top of a regulatory hierarchy in a module and is not influenced by any other index. This thesis is divided into five chapters. Chapter 1 includes the basic definitions , notions , and terminologies related to this thesis. Chapter 2 provides a review of literature about our work. The main results are gives in chapter 3. Chapter 4 contains a bried discussion about the work while chapter 5 consists of the references used in this thesis.
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    Reverse Degree Based Topological Indices of Graph Products
    (Library Information Services, COMSATS University Islamabad, Lahore Campus, 2021) Inzimam Sajid; CIIT/SP20-RMT-035/LHR; Dr. Muhammad Kamran Siddiqui; LHR TP 7638
    Graph theory is playing a key role in applied and pure mathematics. The scope of graph theory is expanding day by day. In this thesis, we have evaluated some reverse degree based topological indices, namely, the reverse general Randic index for 𝛼 = 1, −1, 1 2 ,− 1 2 the reverse atom bond connectivity index, the reverse geometric arithmetic index, the reverse first and second Zagreb indices, the reverse first and second Zagreb co-indices, the reverse forgotten index, the reverse hyper Zagreb index, the reverse first and second multiple Zagreb indices, the reverse redefined first, second and third Zagreb indices for some reverse degree based topological indices for line graphs, Reverse Indices of various Products of graph. My thesis comprising of six chapters. In the first chapter we will define some fundamental definitions. In the 2nd chapter, we will find reverse degree based topological indices for various products of graphs. In the 3rd chapter, we will find reverse degree based topological indices for 𝐿(𝑀𝑂𝑁1(𝜒)). In the 4th chapter, reverse degree based topological indices for 𝐿(𝑀𝑂𝑁2(𝜒)). In the 5th chapter, we will present the conclusion of our thesis. In the 6th chapter, we will present the references of our thesis.
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    Molecular Topological Indices Based Analysis of Thermodynamics Properties of Terbium Dioxide
    (Library Information Services, COMSATS University Islamabad, Lahore Campus, 2021) Amir Hassan; CIIT/SP20-RMT-025/LHR; Dr. Sana Javed; LHR TP 7633
    The term used to illustrate a molecule/chemical compound in the form of graph is known as molecular/chemical graph. Molecules are usually represented as vertices while their bonding interaction is shown by edges in a molecular graph. In this thesis, we computed various connectivity indices based on degrees of vertices of chemical graph of Terbium Dioxide (Tb𝑂2) and Graphitic Carbon Nitride (g-𝐶3𝑁4) including general Randic, ABC, GA and Zagreb indices etc. Afterwards, we found the physical measures like entropy and heat of formation of Tb𝑂2 and g-𝐶3𝑁4. Then, we fitted curves between different indices and the thermodynamical properties namely heat of formation and entropy. Curve fitting was done in MATLAB through different methods based on linearity and non-linearity. The performance of the method was tested using root mean squared error (RMSE), the sum of squared errors (SSE) or R2. Further, we gave graphical representations of these indices. These mathematical frameworks might provide a way to study the ther - modynamics properties of the chemical structure of Terbium Dioxide (Tb𝑂2) at intense level which will assist to comprehend the relationship between system dimension and these measures. This thesis is divided into five chapters. Chapter 1 includes the basic definition , notions and terminologies related to thesis. Chapter 2 provides a review of literature about out work .The main results are given in chapter 3 .Chapter 4 contains a brief discussion about the work while the chapter 5 consists of the references used in this thesis
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    Describing Topology of Chemical Compounds Using Graphical Descriptors
    (Library Information Services, COMSATS University Islamabad, Lahore Campus, 2021) Mazhar Hussain; CIIT/SP20-RMT-004/LHR; Dr. Sana Javed; LHR TP 7623
    In terms of graph theory, a molecular graph or chemical graph is a representation of the structural formula of a chemical compound. A chemical graph is a labeled graph in which the vertices represent the atoms of a compound and the edges represent chemical bonds between two atoms. In this thesis, we computed various connectivity indices based on degrees of vertices of chemical graph of Iron(III) Oxide (𝐹𝑒2𝑂3) and Titanium Dioxide (𝑇𝑖𝑂2) including general Randic, ABC, GA and Zagreb indices etc. Afterwards, we found the physical measures like entropy and heat of formation of Iron(III) Oxide (𝐹𝑒2𝑂3) and Titanium Dioxide (𝑇𝑖𝑂2). Then, we fitted curves between different indices and the thermodynamical properties namely heat of formation and entropy. Curve fitting was done in MATLAB through different methods based on linearity and non-linearity. The performance of the method was tested using mean squared error (MSE), the sum of squared errors (SSE) or R2. Further, we gave graphical representations of these indices. These mathematical frameworks might provide a way to study the thermodynamical properties of the chemical structure Iron(III) Oxide (𝐹𝑒2𝑂3) and Titanium Dioxide (𝑇𝑖𝑂2) at intense level which will assist to comprehend the relationship between system dimension and these measures. This thesis is divided into five chapters. Chapter 1 contains basic definitions, notions and terminologies related to this thesis. Chapter 2 provides a review of literature about our work. The main results are given in chapter 3. Chapter 4 contains a brief discussion about the work while chapter 5 consist of the references used in this thesis.
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    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 9572
    Chemical 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.
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    On Physical Analysis of Topological Indices for Palladium Selenide Crystals
    (Library Information Services COMSATS University Lahore Campus, 2024-03-17) Muhammad Aleem; FA22-RMT-023; Dr. Muhammad Kamran Siddiqui; LHR TP 9336
    The use of graph theory in many fields of study has increased significantly, especially in the field of chemical graph theory. Many scholars have been able to explore a range of new directions in the last few years. A chemical graph is a named graph in which the atoms of a compound are represented at the vertices, and the edges represent chemical bonds between atoms. Determining various physical and chemical properties of the molecular structures under study requires an examination of topological indices. Firstly, we focused on degree-based topological indices, namely the Randic index, atom bond connectivity in dex, geometric arithmetic index, the first and the second Zagreb indices and co-indices, the first and the second multiple Zagreb indices and co-indices, hyper Zagreb index, for gotten index, augmented Zagreb index, Balaban index, redefined Zagreb type indices, of Palladium Selenide Crystals PdSe2. Further, we gave graphical representations of these in dices. These mathematical frameworks might provide a way to study the thermo dynamical properties of the chemical structure of Palladium Selenide Crystals PdSe2.
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    On Topological Aspects of Molecular Graph of Iron Telluride
    (Library Information Services COMSATS University Lahore Campus, 2024-03-17) Hira Ahmed; FA22-RMT-025; Dr. Muhammad Kamran Siddiqui; LHR TP 9337
    The use of graph theory to many fields of study has increased significantly, especially in the field of chemical graph theory. Many scholars have been able to explore a range of new directions in the last few years. A chemical graph is a named graph in which the atoms of a compound are represented at the vertices, and the edges represent chemical bonds between atoms. Determining various physical and chemical properties of the molecular structures under study requires an examination of topological indices. Firstly, we focused on degree based topological indices, namely Randic index, atom bond connectivity index, geomet ric arithmetic index, the first and the second Zagreb indices and co-indices, the first and the second multiple Zagreb indices and co-indices, hyper Zagreb index, forgotten index, augmented Zagreb index, Balaban index, redefined Zagreb type indices, of Iron Telluride Network FeTe2. Afterwards, we found the physical measures like heat of formation of Iron Telluride Network FeTe2. Then, we fitted curves between different indices and corre sponding heat of formation. Curve fitting was done in MATLAB through different methods based on linearity and non-linearity. The performance of the method was tested using mean squared error (MSE), the sum of squared errors (SSE) or R 2 . Further, we gave graphical representations of these indices. These mathematical frameworks might provide a way to study the thermo dynamical properties of the chemical structure Iron Telluride Network FeTe2.
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    Bounds on Second Hyper Zagreb Index for Four Graph Operations
    (Library Information Services COMSATS University Lahore Campus, 2023-03-13) Sumaira Rafique; SP22-RMT-037; Dr. Maqsood Ahmad; LHR TP 8736
    In the field of chemical graph theory, a molecular descriptor is a numerical value obtained through a mathematical formula involving vertex degrees, distance, spectrum, and their combination. These values are extracted from the molecular graph of a chemical com pound and are instrumental in the QSPR/QSAR analysis. Operations on the graphs enables us to construct new and valuable molecular graphs of future chemical compounds. A fas cinating area of inquiry in chemical graph theory is determining the upper and lower limits of relevant topological indices within a specific family of graphs. Our project focuses on computing the bounds of the second hyper Zagreb index for four graph operations, and we have included various examples to verify our findings.
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    Exploring Topological Indices for Magnesium Nitrogen via Curve Fitting Model
    (Library Information Services, COMSATS University Islamabad, Lahore Campus, 2025) Nida Ahsan (FA23-RMT-046); Dr. Muhammad Kamran Siddiqui; LHR TP 9789
    The use of graph theory in many fields of study has increased significantly, especially in the field of chemical graph theory. Many scholars have been able to explore a range of new directions in the last few years. A chemical graph is a named graph in which the atoms of a compound are represented at the vertices, and the edges represent chemical bonds between atoms. Determining various physical and chemical properties of the molecular structures under study requires an examination of topological indices. Firstly, we focused on degree-based topological indices, namely the Randic´ index, atom bond connectivity in- dex, geometric arithmetic index, the first and the second Zagreb indices and co-indices, the first and the second multiple Zagreb indices and co-indices, hyper Zagreb index, for- gotten index, augmented Zagreb index, Balaban index, redefined Zagreb type indices, of Magnesium Nitrogen MgN4. Afterward, we found the physical measures like the heat of formation of Magnesium Nitrogen MgN4. Then, we fitted curves between different indices and the corresponding heat of formation. Curve fitting was done in MATLAB through different methods based on linearity and non-linearity. The performance of the method was tested using mean squared error (MSE), the sum of squared errors (SSE) or R2. Fur- ther, we gave graphical representations of these indices. These mathematical frameworks might provide a way to study the thermo dynamical properties of the chemical structure Magnesium Nitrogen MgN4
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