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 On Some Ve-Degree and Harmonic Molecular Topological Properties of Carborundum

2020 ◽  
Vol 8 (1) ◽  
pp. 65
Author(s):  
Murat Cancan ◽  
Kerem Yamaç ◽  
Ziyattin Taş ◽  
Mehmet Şerif Aldemir
Keyword(s):  
Silicon Carbide ◽  
Graph Theory ◽  
Topological Indices ◽  
Topological Properties ◽  
Degree Sum ◽  
Chemical Graph ◽  
Chemical Graph Theory ◽  
Degree Harmonic ◽  
Atom Bond

Carborundum, also known as silicon carbide which containing carbon and silicon, is a semiconductor. Molecular topological properties of physical substances are important tools to investigate the underlying topology of these substances. Ev-degree and ve-degree based on the molecular topological indices have been defined as parallel to their corresponding classical degree based topological indices in chemical graph theory. Classical degree based topological properties of carborundum have been investigated recently. As a continuation of these studies, in this study, we compute novel ve-degree harmonic, ve-degree sum-connectivity, ve-degree geometric-arithmetic, and ve-degree atom-bond connectivity, the first and the fifth harmonic molecular topological indices of two carborundum structures. 

scholarly journals On Computation Degree-Based Topological Descriptors for Planar Octahedron Networks

2021 ◽  
Vol 2021 ◽  
pp. 1-12
Author(s):  
Wang Zhen ◽  
Parvez Ali ◽  
Haidar Ali ◽  
Ghulam Dustigeer ◽  
Jia-Bao Liu
Keyword(s):  
Graph Theory ◽  
Chemical Compound ◽  
Topological Index ◽  
Molecular Graph ◽  
Topological Descriptors ◽  
Zagreb Index ◽  
Chemical Graph ◽  
Symmetric Division ◽  
Chemical Graph Theory ◽  
Augmented Zagreb Index

A molecular graph is used to represent a chemical molecule in chemical graph theory, which is a branch of graph theory. A graph is considered to be linked if there is at least one link between its vertices. A topological index is a number that describes a graph’s topology. Cheminformatics is a relatively young discipline that brings together the field of sciences. Cheminformatics helps in establishing QSAR and QSPR models to find the characteristics of the chemical compound. We compute the first and second modified K-Banhatti indices, harmonic K-Banhatti index, symmetric division index, augmented Zagreb index, and inverse sum index and also provide the numerical results.

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.

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 Molecular Properties of Carbon Crystal Cubic Structures

2020 ◽  
Vol 18 (1) ◽  
pp. 339-346 ◽  
Author(s):  
Hong Yang ◽  
Muhammad Kamran Siddiqui ◽  
Muhammad Naeem ◽  
Najma Abdul Rehman
Keyword(s):  
Graph Theory ◽  
Line Segment ◽  
Topological Indices ◽  
Molecular Properties ◽  
Chemical Graph ◽  
Atomic Properties ◽  
Chemical Graph Theory ◽  
Chemical Graphs ◽  
Graphical Structure ◽  
Carbon Crystal

AbstractGraph theory assumes an imperative part in displaying and planning any synthetic structure or substance organizer. Chemical graph theory facilitates in conception of the chemical graphs for their atomic properties. The graphical structure of a chemical involves atoms termed as vertices and the line segment between two different vertices are called edges. In this manuscript, our concentration is on the chemical graph of carbon graphite and cubic carbon. Additionally, we also define a procedure and calculate the degree based topological indices namely Zagreb type indices, Balaban, Forgotten and Augmented indices.

scholarly journals Computation of Nirmala Indices of Some Chemical Networks

2021 ◽  
Vol 33 (4) ◽  
pp. 30-41
Author(s):  
V.R. KULLI ◽  
◽  
B. CHALUVARAJU ◽  
T.V. ASHA ◽  
◽  
...  
Keyword(s):  
Graph Theory ◽  
Comparative Analysis ◽  
Chemical Properties ◽  
Topological Indices ◽  
Chemical Graph ◽  
Chemical Graph Theory ◽  
Chemical Graphs ◽  
Chain Silicate

Chemical graph theory is a branch of graph theory whose focus of interest is to finding topological indices of chemical graphs which correlate well with chemical properties of the chemical molecules. In this paper, we compute the Nirmala index, first and second inverse Nirmala indices for some chemical networks like silicate networks, chain silicate networks, hexagonal networks, oxide networks and honeycomb networks along with their comparative analysis.

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