Physical Analysis of Heat of Formation and Entropy for Ceria Oxide Using Topological Indices

2020 ◽  
Vol 23 ◽  
Author(s):  
Xiujun Zhang ◽  
Muhammad Kamran Siddiqui ◽  
Sana Javed ◽  
Lubna Sherin ◽  
Farah Kausar ◽  
...  
Keyword(s):  
Molecular Graph ◽  
Heat Of Formation ◽  
Topological Indices ◽  
Physical Analysis ◽  
Chemical Graph ◽  
Chemical Graph Theory ◽  
Vertex Partition ◽  
Numerical Invariants ◽  
Ceria Oxide ◽  
Matlab Programming

Background:: “Cerium oxide nanoparticles ( Aim and Objective:: The study“was aimed to analyze the chemical graph of crystal structure of Ceria Oxide(cuprite) Materials and Methods:: Chemical“graph theory plays an important role in modeling and designing any chemical structure. The topological indices are the numerical invariants of a molecular graph and are very useful for predicting their physical properties. For calculation, we have utilized the combinatorial processing strategy, edge partition technique, vertex partition strategy, analytic procedures, graph hypothetical tools, degree counting technique and entirety of degrees of neighbors technique. Moreover, Matlab programming have been utilized for the numerical computations and checks. We likewise utilized the maple for plotting these numerical outcomes.” Results:: We have“computed Heat of Formation and Entropy using degree based topological indices. More oreciously, our main results are based on some degree based topological indices, namely, the atom bond connectivity index Conclusion:: We discuss“these indices exhibited difference with the reported heat of formation and entropy of cuprite

scholarly journals Topological Indices of Carbon Graphite and Crystal Cubic Carbon Structures via M Polynomials

2018 ◽  
Author(s):  
Wei Gao ◽  
Waqas Nazeer ◽  
Amna Yousaf ◽  
Shin Min Kang
Keyword(s):  
Graph Theory ◽  
Chemical Structure ◽  
Molecular Graph ◽  
Topological Indices ◽  
Molecular Structures ◽  
Chemical Graph ◽  
Boiling Points ◽  
Chemical Graph Theory ◽  
Carbon Structures ◽  
Carbon Crystal

Graph theory plays a crucial role in modeling and designing of chemical structure or chemical network. Chemical Graph theory helps to understand the molecular structure of molecular graph. The molecular graph consists of atoms as vertices and bonds as edges. Topological indices capture symmetry of molecular structures and give it a mathematical language to predict properties such as boiling points, viscosity, the radius of gyrations etc. In this article, we study the chemical graph of carbon Crystal structure of graphite and cubic carbon and compute several degree-based topological indices. Firstly we compute M-Polynomials of these structures and then from these M-polynomials we recover nine degree-based topological indices.

scholarly journals Molecular description of copper(II) oxide

2017 ◽  
Vol 36 (1) ◽  
Author(s):  
Mohammad Reza Farahani ◽  
Wei Gao ◽  
Abdul Qudair Baig ◽  
Wasaq Khalid
Keyword(s):  
Graph Theory ◽  
Molecular Graph ◽  
Theoretical Chemistry ◽  
Topological Descriptors ◽  
Zagreb Index ◽  
Chemical Graph ◽  
Mathematical Chemistry ◽  
Chemical Graph Theory ◽  
Numerical Invariants ◽  
Molecular Description

Graph theory has much advancement in the field of mathematical chemistry. Recently, chemical graph theory has become very popular among researchers because of its wide applications in mathematical chemistry. The molecular topological descriptors are the numerical invariants of a molecular graph and are very useful for predicting their bioactivity. A great variety of such indices are studied and used in theoretical chemistry, pharmaceutical researchers, in drugs and in different other fields.In this article, we study the chemical graph of copper oxide and compute degree based topological indices mainly ABC, GA, ABC4, GA5, general Randić index and Zagreb index for copper(II) oxide, CuO. Furthermore, we give exact formulas of these indices which are helpful in studying the underlying topologies.

scholarly journals Banhatti, revan and hyper-indices of silicon carbide Si2C3-III[n,m]

2021 ◽  
Vol 19 (1) ◽  
pp. 646-652
Author(s):  
Dongming Zhao ◽  
Manzoor Ahmad Zahid ◽  
Rida Irfan ◽  
Misbah Arshad ◽  
Asfand Fahad ◽  
...  
Keyword(s):  
Silicon Carbide ◽  
Graph Theory ◽  
Topological Index ◽  
Molecular Graph ◽  
Graphical Analysis ◽  
Topological Indices ◽  
Chemical Bonds ◽  
Chemical Graph ◽  
Molecular Graphs ◽  
Chemical Graph Theory

Abstract In recent years, several structure-based properties of the molecular graphs are understood through the chemical graph theory. The molecular graph G G of a molecule consists of vertices and edges, where vertices represent the atoms in a molecule and edges represent the chemical bonds between these atoms. A numerical quantity that gives information related to the topology of the molecular graphs is called a topological index. Several topological indices, contributing to chemical graph theory, have been defined and vastly studied. Recent inclusions in the class of the topological indices are the K-Banhatti indices. In this paper, we established the precise formulas for the first and second K-Banhatti, modified K-Banhatti, K-hyper Banhatti, and hyper Revan indices of silicon carbide Si 2 C 3 {{\rm{Si}}}_{2}{{\rm{C}}}_{3} - III [ n , m ] {\rm{III}}\left[n,m] . In addition, we present the graphical analysis along with the comparison of these indices for Si 2 C 3 {{\rm{Si}}}_{2}{{\rm{C}}}_{3} - III [ n , m ] {\rm{III}}\left[n,m] .

scholarly journals Eccentricity Based Topological Indices of an Oxide Network

Mathematics ◽  
2018 ◽  
Vol 6 (7) ◽  
pp. 126 ◽  
Author(s):  
Muhammad Imran ◽  
Muhammad Siddiqui ◽  
Amna Abunamous ◽  
Dana Adi ◽  
Saida Rafique ◽  
...  
Keyword(s):  
Graph Theory ◽  
Molecular Graph ◽  
Theoretical Chemistry ◽  
Topological Descriptors ◽  
Chemical Graph ◽  
Mathematical Chemistry ◽  
Chemical Graph Theory ◽  
Numerical Invariants ◽  
Average Eccentricity ◽  
Atom Bond

Graph theory has much great advances in the field of mathematical chemistry. Chemical graph theory has become very popular among researchers because of its wide applications in mathematical chemistry. The molecular topological descriptors are the numerical invariants of a molecular graph and are very useful for predicting their bioactivity. A great variety of such indices are studied and used in theoretical chemistry, pharmaceutical researchers, in drugs and in different other fields. In this article, we study the chemical graph of an oxide network and compute the total eccentricity, average eccentricity, eccentricity based Zagreb indices, atom-bond connectivity (ABC) index and geometric arithmetic index of an oxide network. Furthermore, we give analytically closed formulas of these indices which are helpful in studying the underlying topologies.

WEIGHTED MOSTAR INDICES OF CERTAIN GRAPHS

2021 ◽  
Vol 10 (9) ◽  
pp. 3093-3111
Author(s):  
P. Kandan ◽  
S. Subramanian ◽  
P. Rajesh
Keyword(s):  
Graph Theory ◽  
Chemical Compound ◽  
Molecular Graph ◽  
Topological Indices ◽  
Chemical Graph ◽  
Chemical Graph Theory ◽  
And Mathematics

Chemical graph theory is a mixture of chemistry and mathematics both play an important role in chemical graph theory. Chemistry provides a chemical compound and graph theory transform this chemical compound into a molecular graph, which are associated with some numerical values these values are known as topological indices. In this study we consider the weighted modification of new bond-additive Mostar indices that appear to provide quantitative measures of peripheral shapes of molecules. We have computed the Additively Weighted Mostar Index and Multiplicatively Weighted Mostar Index for Conical and Generalized gear graph.

scholarly journals The Calculations of Topological Indices on Certain Networks

2021 ◽  
Vol 2021 ◽  
pp. 1-12
Author(s):  
Jia-Bao Liu ◽  
Ting Zhang ◽  
Sakander Hayat
Keyword(s):  
Topological Index ◽  
Molecular Graph ◽  
Topological Indices ◽  
First Zagreb Index ◽  
Zagreb Index ◽  
Chemical Graph ◽  
The Core ◽  
Chemical Graph Theory ◽  
Definition Of ◽  
Internal Relationship

It is one of the core problems in the study of chemical graph theory to study the topological index of molecular graph and the internal relationship between its structural properties and some invariants. In recent years, topological index has been gradually applied to the models of QSAR and QSPR . In this work, using the definition of the ABC index, AZI index, GA index, the multiplicative version of ordinary first Zagreb index, the second multiplicative Zagreb index, and Zagreb index, we calculate the degree-based topological indices of some networks. Then, the above indices’ formulas are obtained.

scholarly journals M-polynomial and topological indices of zigzag edge coronoid fused by starphene

2020 ◽  
Vol 18 (1) ◽  
pp. 1362-1369
Author(s):  
Farkhanda Afzal ◽  
Sabir Hussain ◽  
Deeba Afzal ◽  
Saira Hameed
Keyword(s):  
Graph Theory ◽  
Chemical Properties ◽  
Topological Indices ◽  
Zigzag Edge ◽  
Chemical Graph ◽  
Chemical Graph Theory ◽  
Chemical Graphs

AbstractChemical graph theory is a subfield of graph theory that studies the topological indices for chemical graphs that have a good correlation with chemical properties of a chemical molecule. In this study, we have computed M-polynomial of zigzag edge coronoid fused by starphene. We also investigate various topological indices related to this graph by using their M-polynomial.

scholarly journals Computing Topological Indices for Para-Line Graphs of Anthracene

2019 ◽  
Vol 17 (1) ◽  
pp. 955-962 ◽  
Author(s):  
Zhiqiang Zhang ◽  
Zeshan Saleem Mufti ◽  
Muhammad Faisal Nadeem ◽  
Zaheer Ahmad ◽  
Muhammad Kamran Siddiqui ◽  
...  
Keyword(s):  
Graph Theory ◽  
Chemical Compound ◽  
Line Graph ◽  
Molecular Graph ◽  
Chemical Properties ◽  
Molar Refraction ◽  
Chromatographic Behavior ◽  
Chemical Graph ◽  
Chemical Graph Theory ◽  
And Mathematics

AbstractAtoms displayed as vertices and bonds can be shown by edges on a molecular graph. For such graphs we can find the indices showing their bioactivity as well as their physio-chemical properties such as the molar refraction, molar volume, chromatographic behavior, heat of atomization, heat of vaporization, magnetic susceptibility, and the partition coefficient. Today, industry is flourishing because of the interdisciplinary study of different disciplines. This provides a way to understand the application of different disciplines. Chemical graph theory is a mixture of chemistry and mathematics, which plays an important role in chemical graph theory. Chemistry provides a chemical compound, and graph theory transforms this chemical compound into a molecular graphwhich further is studied by different aspects such as topological indices.We will investigate some indices of the line graph of the subdivided graph (para-line graph) of linear-[s] Anthracene and multiple Anthracene.

Graph Applications in Chemoinformatics and Structural Bioinformatics

2011 ◽  
pp. 386-420
Author(s):  
Eleanor Joyce Gardiner
Keyword(s):  
Graph Theory ◽  
Molecular Graph ◽  
Structural Bioinformatics ◽  
Three Dimensions ◽  
Chemical Graph ◽  
Labeled Graph ◽  
3D Space ◽  
Chemical Graph Theory ◽  
Computer Representation ◽  
History Of

The focus of this chapter will be the uses of graph theory in chemoinformatics and in structural bioinformatics. There is a long history of chemical graph theory dating back to the 1860’s and Kekule’s structural theory. It is natural to regard the atoms of a molecule as nodes and the bonds as edges (2D representations) of a labeled graph (a molecular graph). This chapter will concentrate on the algorithms developed to exploit the computer representation of such graphs and their extensions in both two and three dimensions (where an edge represents the distance in 3D space between a pair of atoms), together with the algorithms developed to exploit them. The algorithms will generally be summarized rather than detailed. The methods were later extended to larger macromolecules (such as proteins); these will be covered in less detail.

scholarly journals Some Eccentricity-Based Topological Indices and Polynomials of Poly(EThyleneAmidoAmine) (PETAA) Dendrimers

Processes ◽  
2019 ◽  
Vol 7 (7) ◽  
pp. 433 ◽  
Author(s):  
Jialin Zheng ◽  
Zahid Iqbal ◽  
Asfand Fahad ◽  
Asim Zafar ◽  
Adnan Aslam ◽  
...  
Keyword(s):  
Molecular Descriptors ◽  
Molecular Graph ◽  
Topological Indices ◽  
Molecular Structures ◽  
Connectivity Index ◽  
Connectivity Indices ◽  
Numerical Invariants ◽  
Explicit Representations ◽  
Pharmaceutical Properties

Topological indices have been computed for various molecular structures over many years. These are numerical invariants associated with molecular structures and are helpful in featuring many properties. Among these molecular descriptors, the eccentricity connectivity index has a dynamic role due to its ability of estimating pharmaceutical properties. In this article, eccentric connectivity, total eccentricity connectivity, augmented eccentric connectivity, first Zagreb eccentricity, modified eccentric connectivity, second Zagreb eccentricity, and the edge version of eccentric connectivity indices, are computed for the molecular graph of a PolyEThyleneAmidoAmine (PETAA) dendrimer. Moreover, the explicit representations of the polynomials associated with some of these indices are also computed.

Sign in / Sign up

Export Citation Format

Share Document