scholarly journals On Molecular Topological Properties of TiO2 Nanotubes

2016 ◽  
Vol 2016 ◽  
pp. 1-5 ◽  
Author(s):  
Nilanjan De
Keyword(s):  
Molecular Structure ◽  
Graph Theory ◽  
Strong Correlation ◽  
Tio2 Nanotubes ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Topological Properties ◽  
Chemical Graph ◽  
Chemical Graph Theory ◽  
Titania Nanotube

Titania nanotube is a well-known semiconductor and has numerous technological applications. In chemical graph theory, topological indices provide an important tool to quantify the molecular structure and it is found that there is a strong correlation between the properties of chemical compounds and their molecular structure. Among different topological indices, degree-based topological indices are most studied and have some important applications. In this study, several old and new degree-based topological indices have been investigated for titania TiO2 nanotubes.

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 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 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.

On topological indices of poly oxide, poly silicate, DOX, and DSL networks

2015 ◽  
Vol 93 (7) ◽  
pp. 730-739 ◽  
Author(s):  
Abdul Qudair Baig ◽  
Muhammad Imran ◽  
Haidar Ali
Keyword(s):  
Molecular Structure ◽  
Graph Theory ◽  
Physicochemical Properties ◽  
Interconnection Networks ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Silicate Network ◽  
Graph Invariant ◽  
Qspr Study ◽  
Atom Bond

Topological indices are numerical parameters of a graph that characterize its topology and are usually graph invariant. In a QSAR/QSPR study, physicochemical properties and topological indices such as Randić, atom–bond connectivity (ABC), and geometric–arithmetic (GA) indices are used to predict the bioactivity of chemical compounds. Graph theory has found a considerable use in this area of research. In this paper, we study different interconnection networks and derive analytical closed results of the general Randić index (Rα(G)) for α = 1, [Formula: see text], –1, [Formula: see text] only, for dominating oxide network (DOX), dominating silicate network (DSL), and regular triangulene oxide network (RTOX). All of the studied interconnection networks in this paper are motivated by the molecular structure of a chemical compound, SiO4. We also compute the general first Zagreb, ABC, GA, ABC4, and GA5 indices and give closed formulae of these indices for these interconnection networks.

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.

scholarly journals The Generalized Zagreb Index of Some Carbon Structures

2018 ◽  
Vol 26 (1) ◽  
pp. 91-104 ◽  
Author(s):  
Prosanta Sarkar ◽  
Nilanjan De ◽  
Anita Pal
Keyword(s):  
Graph Theory ◽  
Physicochemical Properties ◽  
Topological Indices ◽  
Zagreb Index ◽  
Chemical Graph ◽  
Chemical Structures ◽  
Chemical Graph Theory ◽  
Carbon Structures

Abstract In chemical graph theory, chemical structures are model edthrough a graph where atoms are considered as vertices and edges are bonds between them. In chemical sciences, topological indices are used for understanding the physicochemical properties of molecules. In this work, we study the generalized Zagreb index for three types of carbon allotrope’s theoretically.

scholarly journals M-Polynomials and Degree-Based Topological Indices of Triangular, Hourglass, and Jagged-Rectangle Benzenoid Systems

2018 ◽  
Vol 2018 ◽  
pp. 1-8 ◽  
Author(s):  
Young Chel Kwun ◽  
Ashaq Ali ◽  
Waqas Nazeer ◽  
Maqbool Ahmad Chaudhary ◽  
Shin Min Kang
Keyword(s):  
Graph Theory ◽  
Biological Properties ◽  
Vital Role ◽  
Topological Indices ◽  
Molecular Topology ◽  
Chemical Graph ◽  
Chemical Structures ◽  
Research Fields ◽  
Chemical Graph Theory ◽  
Active Research

Chemical graph theory is a branch of mathematical chemistry which has an important effect on the development of the chemical sciences. The study of topological indices is currently one of the most active research fields in chemical graph theory. Topological indices help to predict many chemical and biological properties of chemical structures under study. The aim of this report is to study the molecular topology of some benzenoid systems. M-polynomial has wealth of information about the degree-based topological indices. We compute M-polynomials for triangular, hourglass, and jagged-rectangle benzenoid systems, and from these M-polynomials, we recover nine degree-based topological indices. Our results play a vital role in pharmacy, drug design, and many other applied areas.

scholarly journals Reverse Zagreb and Reverse Hyper-Zagreb Indices for Crystallographic Structure of Molecules

2020 ◽  
Vol 2020 ◽  
pp. 1-12 ◽  
Author(s):  
Zhen Wang ◽  
Faryal Chaudhry ◽  
Maria Naseem ◽  
Adnan Asghar
Keyword(s):  
Molecular Descriptor ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Crystallographic Structure ◽  
Chemical Graph ◽  
Zagreb Indices ◽  
Chemical Graph Theory ◽  
Structure Of Molecules ◽  
Wet Lab ◽  
Ga Index

In the fields of chemical graph theory, topological index is a type of a molecular descriptor that is calculated based on the graph of a chemical compound. Topological indices help us collect information about algebraic graphs and give us mathematical approach to understand the properties of algebraic structures. With the help of topological indices, we can guess the properties of chemical compounds without performing experiments in wet lab. There are more than 148 topological indices in the literature, but none of them completely give all properties of under study compounds. Together, they do it to some extent; hence, there is always room to introduce new indices. In this paper, we present first and second reserve Zagreb indices and first reverse hyper-Zagreb indices, reverse GA index, and reverse atomic bond connectivity index for the crystallographic structure of molecules. We also present first and second reverse Zagreb polynomials and first and second reverse hyper-Zagreb polynomials for the crystallographic structure of molecules.

scholarly journals On molecular topological properties of dendrimers

2016 ◽  
Vol 94 (2) ◽  
pp. 120-125 ◽  
Author(s):  
Syed Ahtsham Ul Haq Bokhary ◽  
Muhammad Imran ◽  
Sadia Manzoor
Keyword(s):  
Graph Theory ◽  
Physicochemical Properties ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Topological Properties ◽  
Graph Invariant ◽  
Qspr Study ◽  
Atom Bond

Topological indices are numerical parameters of a graph that characterize its topology and are usually graph invariant. In a QSAR/QSPR study, physicochemical properties and topological indices such as the Randić, atom–bond connectivity (ABC), and geometric–arithmetic (GA) indices are used to predict the bioactivity of different chemical compounds. Graph theory has found a considerable use in this area of research. In this paper, we study the degree-based molecular topological indices such as ABC4 and GA5 for certain families of dendrimers. We derive the analytical closed formulae for these classes of dendrimers.

scholarly journals Machine Learning Predictor Models in the Electronic Properties of Alkanes based on Degree-Topology Indices

2021 ◽  
Vol 11 (11) ◽  
pp. 1-14
Author(s):  
Zubainun Mohamed Zabidi ◽  
◽  
Ahmad Nazib Alias ◽  
Nurul Aimi Zakaria ◽  
Zaidatul Salwa Mahmud ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Machine Learning ◽  
Graph Theory ◽  
Linear Regression ◽  
Electronic Properties ◽  
Molecular Orbital ◽  
Machine Learning Algorithms ◽  
Chemical Graph ◽  
Chemical Graph Theory ◽  
Homo And Lumo

New topology indices that are degree-based have been introduced to represent molecular structure from chemical graph theory. The indices give a new sight into the physical properties of the chemical compounds. The correlation of physiochemical properties with chemical graph theory can be done using the Quantitative Structure Properties Relationship (QSPR). Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) are two basic electronic properties that describe the physiochemical of molecular structure. In computational chemistry, HOMO and LUMO can be calculated by ab initio molecular orbital calculation such as semi-empirical and density functional theory (DFT) method. However, these methods are time-consuming computations. In this paper, predictor model of HOMO and LUMO were developed using Machine Learning algorithms namely Linear Regression, Ridge Regression, LASSO Regression and Elastic Net Regression. The results showed that the performance achievement of each of the machine learning algorithms varied in accordance to the topology indices descriptors and the most outperformed model was presented by Linear Regression with the Moment Balaban Indices (JJ). This paper provides the fundamental design and implementation framework of predicting the HOMO and LUMO electronic properties

Sign in / Sign up

Export Citation Format

Share Document