Department of Mathematics

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Author: search.filters.author.Dr. Sana JavedSubject: search.filters.subject.chemical graph theory

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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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    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.