Let $G=(V,E)$ be a simple graph with $n = |V|$ vertices and $m = |E|$ edges. The first and second Zagreb indices are among the oldest and the most famous topological indices, defined as $M_1 = \sum_{i \in V} d_i^2$ and $M_2 = \sum_{(i, j) \in E} d_i d_j$, where $d_i$ denote the degree of vertex $i$. Recently proposed conjecture $M_1 / n \leqslant M_2 / m$ has been proven to hold for trees, unicyclic graphs and chemical graphs, while counterexamples were found for both connected and disconnected graphs. Our goal is twofold, both in favor of a conjecture and against it. Firstly, we show that the expressions $M_1/n$ and $M_2/m$ have the same lower and upper bounds, which attain equality for and only for regular graphs. We also establish sharp lower bound for variable first and second Zagreb indices. Secondly, we show that for any fixed number $k\geqslant 2$, there exists a connected graph with $k$ cycles for which $M_1/n>M_2/m$ holds, effectively showing that the conjecture cannot hold unless there exists some kind of limitation on the number of cycles or the maximum vertex degree in a graph. In particular, we show that the conjecture holds for subdivision graphs.
The hyper Zagreb index is a kind of extensions of Zagreb index, used for predicting physicochemical properties of organic compounds. Given a graph $G= (V(G), E(G))$, the first hyper-Zagreb index is the sum of the square of edge degree over edge set $E(G)$ and defined as $HM_1(G)=\sum_{e=uv\in E(G)}d(e)^2$, where $d(e)=d(u)+d(v)$ is the edge degree. In this work we define the second hyper-Zagreb index on the adjacent edges as $HM_2(G)=\sum_{e\sim f}d(e)d(f)$, where $e\sim f$ represents the adjacent edges of $G$. By inequalities, we explore some upper and lower bounds of these hyper-Zagreb indic…
Topological indices have important role in theoretical chemistry for QSPR researches. Among the all topological indices the Randić and the Zagreb indices have been used more considerably than any other topological indices in chemical and mathematical literature. Most of the topological indices as in the Randić and the Zagreb indices are based on the degrees of the vertices of a connected graph. Recently novel two degree concepts have been defined in graph theory; ev-degrees and ve-degrees. In this study we define ev-degree Zagreb index, ve-degree Zagreb indices and ve-degree Randić index by us…
The authors Mili$\breve{c}$evi$\acute{c}$ et al. introduced the reformulated Zagreb indices, which is a generalization of classical Zagreb indices of chemical graph theory. In the paper, we characterize the extremal properties of the first reformulated Zagreb index. We first introduce some graph operations which increase or decrease this index. Furthermore, we will determine the extremal tricyclic graphs with minimum and maximum the first Zagreb index by these graph operations.
The second Zagreb index of a graph G is denoted by $M_2(G)=\sum_{uv\in E(G)}d(u)d(v)$. In this paper, we investigate properties of the extremal graphs with the maximum second Zagreb indices with given graphic sequences, in particular graphic bicyclic sequences. Moreover, we obtain the relations of the second Zagreb indices among the extremal graphs with different degree sequences.
The first Zagreb index of a graph $G$ is the sum of the square of every vertex degree, while the second Zagreb index is the sum of the product of vertex degrees of each edge over all edges. In our work, we solve an open question about Zagreb indices of graphs with given number of cut vertices. The sharp lower bounds are obtained for these indices of graphs in $\mathbb{V}_{n,k}$, where $\mathbb{V}_{n, k}$ denotes the set of all $n$-vertex graphs with $k$ cut vertices and at least one cycle. As consequences, those graphs with the smallest Zagreb indices are characterized.
The first multiplicative Zagreb index of a graph $G$ is the product of the square of every vertex degree, while the second multiplicative Zagreb index is the product of the degree of each edge over all edges. In our work, we explore the multiplicative Zagreb indices of bipartite graphs of order $n$ with diameter $d$, and sharp upper bounds are obtained for these indices of graphs in $\mathcal{B}(n,d)$, where $\mathcal{B}(n, d)$ is the set of all $n$-vertex bipartite graphs with the diameter $d$. In addition, we explore the relationship between the maximal multiplicative Zagreb indices of graph…
For a graph $G$, the first multiplicative Zagreb index $\prod_1$ is equal to the product of squares of the vertex degrees, and the second multiplicative Zagreb index $\prod_2$ is equal to the product of the products of degrees of pairs of adjacent vertices. The (mutiplicative) Zagreb indices have been the focus of considerable research in computational chemistry dating back to Gutman and Trinajstić in 1972. In this paper, we explore the mutiplicative Zagreb indices in terms of arbitrary domination number. The sharp upper and lower bounds of $\prod_1(G)$ and $\prod_2(G)$ are given. In addition,…
The first multiplicative Zagreb index $Π_1$ of a graph $G$ is the product of the square of every vertex degree, while the second multiplicative Zagreb index $Π_2$ is the product of the products of degrees of pairs of adjacent vertices. In this paper, we give sharp lower bound for $Π_1$ and upper bound for $Π_2$ of trees with given distance $k$-domination number, and characterize those trees attaining the bounds.
Let G be a graph with vertex set V (G) and edge set E(G). The first generalized multiplicative Zagreb index of G is M_1(G) and the second multiplicative Zagreb index is M_2(G). The multiplicative Zagreb indices have been the focus of considerable research in computational chemistry dating back to Narumi and Katayama in 1980s. In this paper, we generalize Narumi-Katayama index and the first multiplicative index, where c = 1, 2, respectively, and extend the results of Gutman to the generalized tree, the k-tree, where the results of Gutman are for k = 1. Additionally, we characterize the extremal…
In a recent article, Nadeem and Siddique used Chebyshev's sum inequality to establish the Zagreb indices inequality $M_1/n\le M_2/m$ for undirected graphs in the case where the degree sequence $(d_i)$ and the degree-sum sequence $(S_i)$ are similarly ordered. We show that this is actually not a completely new result and we discuss several related results that also cover similar inequalities for directed graphs, as well as sum-symmetric matrices and Eulerian directed graphs.
A simple connected graph G is called a p-quasi k-cyclic graph, if there exists a subset S of vertices such that |S|=p, G-S is k-cyclic and there is no a subset S` of V(G) such that |S`|<|S| and G-S` is k-cyclic. The aim of this paper is to characterize graph with maximum values of Zagreb indices among all p-quasi k-cyclic graph of order k>=3.
The topological indices $irr(G)$ related to the \emph{first Zagreb index,} $M_1(G)$ and the \emph{second Zagreb index,} $M_2(G)$ are the oldest irregularity measures researched. Alberton $[3]$ introduced the \emph{irregularity} of $G$ as $irr(G) = \sum\limits_{e \in E(G)}imb(e), imb(e) = |d(v) - d(u)|_{e=vu}$. In the paper of Fath-Tabar $[7]$, Alberton's indice was named the \emph{third Zagreb indice} to conform with the terminology of chemical graph theory. Recently Ado et.al. $[1]$ introduced the topological indice called \emph{total irregularity}. The latter could be called the \emph{fourth…
Let $\prod(G)$ be Multiplicative Zagreb index of a graph G. A connected graph is a cactus graph if and only if any two of its cycles have at most one vertex in common, which has been the interest of researchers in the filed of material chemistry and graph theory. In this paper, we use a new tool to the obtain upper and lower bounds of $\prod(G)$ for all cactus graphs and characterize the corresponding extremal graphs.
For a molecular graph, the first multiplicative Zagreb index $Π_1$ is equal to the product of the square of the degree of the vertices, while the second multiplicative Zagreb index $Π_2$ is equal to the product of the endvertex degree of each edge over all edges. Denote by $\mathbb{G}_{n,k}$ the set of graphs with $n$ vertices and $k$ cut edges. In this paper, we explore graphs in terms of a number of cut edges. In addition, the maximum and minimum multiplicative Zagreb indices of graphs with given number of cut edges are provided. Furthermore, we characterize graphs with the largest and small…
For a (molecular) graph, the first multiplicative Zagreb index $\prod_1(G) $ is the product of the square of every vertex degree, and the second multiplicative Zagreb index $\prod_2(G) $ is the product of the products of degrees of pairs of adjacent vertices. In this paper, we explore graphs in terms of (edge) connectivity. The maximum and minimum values of $\prod_1(G) $ and $\prod_2(G) $ of graphs with connectivity at most $k$ are provided. In addition, the corresponding extremal graphs are characterized, and our results extend and enrich some known conclusions.
The first multiplicative Zagreb index of a graph $G$ is the product of the square of every vertex degree, while the second multiplicative Zagreb index is the product of the products of degrees of pairs of adjacent vertices. In this paper, we explore the trees in terms of given number of vertices of maximum degree. The maximum and minimum values of $\prod_1(G) $ and $\prod_2(G) $ of trees with arbitrary number of maximum degree are provided. In addition, the corresponding extremal graphs are characterized.
The aim of this paper is to obtain new sharp inequalities for a large family of topological indices, including the first variable Zagreb index $M_1^α$, and to characterize the set of extremal graphs with respect to them. Our main results provide lower bounds on this family of topological indices involving just the minimum and the maximum degree of the graph. These inequalities are new even for the first Zagreb, the inverse and the forgotten indices.
Applications in chemistry motivated mathematicians to define different topological indices for different types of graphs. The Hyper-Zagreb index (HM) is an important tool as it integrates the first and the second Zagreb indices. In this paper, we characterize the trees and unicyclic graphs with the first four and first eight greatest HM-value, respectively.
Topological relations between three degree-based invariants of a connected graph G are investigated. We present novel inequalities including M1(G), M2(G) and F(G), and show that in all cases equality holds if G is a regular or a semiregular graph. Additionally, the notion of so called weakly semiregular graphs is introduced, they are considered as a possible generalization of traditional bidegreed semiregular graphs. Based on the use of Zagreb indices based graph irregularity indices, for purposes of fullerene stability prediction, comparative tests have been performed on a finite set of dual …
For a graph $G$, the first multiplicative Zagreb index $\prod_1(G) $ is the product of squares of vertex degrees, and the second multiplicative Zagreb index $\prod_2(G) $ is the product of products of degrees of pairs of adjacent vertices. In this paper, we explore graphs with extremal $Π_{1}(G)$ and $Π_{2}(G)$ in terms of (edge) connectivity and pendant vertices. The corresponding extremal graphs are characterized with given connectivity at most $k$ and $p$ pendant vertices. In addition, the maximum and minimum values of $\prod_1(G) $ and $\prod_2(G) $ are provided. Our results extend and enr…
We examine the quantity \[S(G) = \sum_{uv\in E(G)} \min(\text{deg } u, \text{deg } v)\] over sets of graphs with a fixed number of edges. The main result shows the maximum possible value of $S(G)$ is achieved by three different classes of constructions, depending on the distance between the number of edges and the nearest triangular number. Furthermore we determine the maximum possible value when the set of graphs is restricted to be bipartite, a forest or to be planar given sufficiently many edges. The quantity $S(G)$ corresponds to the difference between two well studied indices, the irregul…
The first Zagreb index $M_{1}$ of a graph is defined as the sum of the square of every vertex degree, and the second Zagreb index $M_{2}$ of a graph is defined as the sum of the product of vertex degrees of each pair of adjacent vertices. In this paper, we study the Zagreb indices of bipartite graphs of order $n$ with $κ(G)=k$ (resp. $κ'(G)=s$) and sharp upper bounds are obtained for $M_1(G)$ and $M_2(G)$ for $G\in \mathcal{V}^k_n$ (resp. $\mathcal{E}^s_n$), where $\mathcal{V}^k_n$ is the set of bipartite graphs of order $n$ with $κ(G)=k$, and $\mathcal{E}^s_n$ is the set of bipartite graphs o…
Let $\mathcal{CT}_{n,k}$ and $\mathcal{CT}^*_{n,b}$ be the classes of all $n$-vertex chemical trees with $k$ segments and $b$ branching vertices, respectively, where $3\le k\le n-1$ and $1\le b< \frac{n}{2}-1$. The solution of the problem of finding trees from the class $\mathcal{CT}_{n,k}$ or $\mathcal{CT}^*_{n,b}$, with the minimum first Zagreb index or minimum second Zagreb index follows directly from the main results of [MATCH Commun. Math. Comput. Chem. 72 (2014) 825-834] or [MATCH Commun. Math. Comput. Chem. 74 (2015) 57-79]. In this paper, the chemical trees with the maximum first/secon…
The first and the second Zagreb eccentricity index of a graph $G$ are defined as $E_1(G)=\sum_{v\in V(G)}\varepsilon_{G}(v)^{2}$ and $E_2(G)=\sum_{uv\in E(G)}\varepsilon_{G}(u)\varepsilon_{G}(v)$, respectively, where $\varepsilon_G(v)$ is the eccentricity of a vertex $v$. In this paper the invariants $E_1$, $E_2$, and the Wiener index are compared on graphs with diameter $2$, on trees, on a newly introduced class of universally diametrical graphs, and on Cartesian product graphs. In particular, if the diameter of a tree $T$ is not too big, then $W(T) \ge E_2(T)$ holds, and if the diameter of $…
We find simple saturated alcohols with the given number of carbon atoms and the minimal normal boiling point. The boiling point is predicted with a weighted sum of the generalized first Zagreb index, the second Zagreb index, the Wiener index for vertex-weighted graphs, and a simple index caring for the degree of a carbon atom being incident to the hydroxyl group. To find extremal alcohol molecules we characterize chemical trees of order $n$, which minimize the sum of the second Zagreb index and the generalized first Zagreb index, and also build chemical trees, which minimize the Wiener index o…
Topological indices play an important role in mathematical chemistry especially in the quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR). Recent research indicates that the augmented Zagreb index (AZI) possess the best correlating ability among several topological indices. The main purpose of the current study is to establish some mathematical properties of this index, or more precisely, to report tight bounds for the AZI of chemical bicyclic and chemical unicyclic graphs. A Nordhaus-Gaddum-type result for the AZI (of connected graph wh…
Graph operations are crucial for building complicated network architectures from simple graphs. In [7], authors defined two new variants of Corona product and investigated some topological indices. In this paper, we extended the work and found the formulas of forgotten, first hyper Zagreb, and reduced second Zagreb indices for Corona join product and sub-division vertex join products of graphs.
In this work we obtain new lower and upper optimal bounds of general Sombor indices. Specifically, we have inequalities for these indices relating them with other indices: the first Zagreb index, the forgotten index and the first variable Zagreb index. Finally, we solve some extremal problems for general Sombor indices.
A topological index is a real number which is derived from a network or a graph by mathematically that characterizes the whole of its structural properties. Recently, there are various topological indices that have been introduced in mathematical chemistry to predict the properties of molecular topology. Among, the degree based topological indices such as Zagreb indices, forgotten topological index, redefined Zagreb index, Randic index, general first Zagreb index, symmetric division deg index and hence so forth are most important, because of their chemical significance. In this work, we study …
The aim of this paper is to obtain new inequalities for a large family of topological indices restricted to unicyclic graphs and to characterize the set of extremal unicyclic graphs with respect to them. This family includes variable first Zagreb, variable sum exdeg, multiplicative second Zagreb and Narumi-Katayama indices. Our main results provide upper and lower bounds for these topological indices on unicyclic graphs, fixing or not the maximum degree or the number of pendant vertices.
Many existing degree based topological indices can be classified as bond incident degree (BID) indices, whose general form is $BID(G)=\sum_{uv\in E(G)}$ $Ψ(d_{u},d_{v})$, where $uv$ is the edge connecting the vertices $u,v$ of the graph $G$, $E(G)$ is the edge set of $G$, $d_{u}$ is the degree of the vertex $u$ and $Ψ$ is a non-negative real valued (symmetric) function of $d_{u}$ and $d_{v}$. Here, it has been proven that if the extension of $Ψ$ to the interval $[0,\infty)$ satisfies certain conditions then the extremal $(n,m)$-graph with respect to the BID index (corresponding to $Ψ$) must co…
Let $\mathcal {T}^Δ_n$ denote the set of trees of order $n$, in which the degree of each vertex is bounded by some integer $Δ$. Suppose that every tree in $\mathcal {T}^Δ_n$ is equally likely. We show that the number of vertices of degree $j$ in $\mathcal {T}^Δ_n$ is asymptotically normal with mean $(μ_j+o(1))n$ and variance $(σ_j+o(1))n$, where $μ_j$, $σ_j$ are some constants. As a consequence, we give estimate to the value of the general Zagreb index for almost all trees in $\mathcal {T}^Δ_n$. Moreover, we obtain that the number of edges of type $(i,j)$ in $\mathcal {T}^Δ_n$ also has mean $(…
The second Zagreb index is $M_2(G)=\sum_{uv\in E(G)}d_{G}(u)d_{G}(v)$. It was found to occur in certain approximate expressions of the total $π$-electron energy of alternant hydrocarbons and used by various researchers in their QSPR and QSAR studies. Recently the exponential of a vertex-degree-based topological index was introduced. It is known that among all trees with $n$ vertices, the exponential of the second Zagreb index $e^{M_2}$ attains its minimum value in the path $P_n$. In this paper, we show that $e^{M_2}$ attains its maximum value in the balanced double star with $n$ vertices and s…
In this paper we give new bounds for a several vertex-based and edge-based topological indices of graphs: Albertson irregularity index, degree variance index, Mostar and the first Zagreb index. Moreover, we give a new upper bound for the energy of graphs through IRB-index. Most of our results rely on a well-known characterization of the Laplacian spectral radius.
We derive sharp lower bounds for the first and the second Zagreb indices ($M_1$ and $M_2$ respectively) for trees and chemical trees with the given number of pendent vertices and find optimal trees. $M_1$ is minimized by a tree with all internal vertices having degree 4, while $M_2$ is minimized by a tree where each "stem" vertex is incident to 3 or 4 pendent vertices and one internal vertex, while the rest internal vertices are incident to 3 other internal vertices. The technique is shown to generalize to the weighted first Zagreb index, the zeroth order general Randić index, as long as to ma…
There is powerful relation between the chemical behaviour of chemical compounds and their molecular structures. Topological indices defined on these chemical molecular structures are capable to predict physical properties, chemical reactivity and biological activity. In this article, a new topological index named as Neighbourhood Zagreb index $(M_N)$ is presented. Here the chemical importance of this newly introduced index is studied and some explicit results for this index of different product graphs such as Cartesian, Tensor and Wreath product is derived. Some of these results are applied to…
In this paper, four novel topological indices named as neighbourhood version of forgotten topological index (F_N), modified neighbourhood version of Forgotten topological index ($F_N^*$), neighbourhood version of second Zagreb index ($M_2^*$)and neighbourhood version of hyper Zagreb index ($HM_N$) are introduced. Here the relatively study depends on the structure-property regression analysis is made to test and compute the chemical applicability of these indices for the prediction of physicochemical properties of octane isomers. Also it is shown that these newly presented indices have well deg…
In theoretical chemistry molecular structure descriptors are used for modeling physico-chemical, pharmacological, toxicologic, biological and other properties of chemical compounds. In this paper we study distance-based graph invariants and present some improved and corrected sharp inequalities for PI, vertex PI, Szeged and edge Szeged topological indices, involving the number of vertices and edges, the diameter, the number of triangles and the Zagreb indices. In addition, we give a complete characterization of the extremal graphs.
The concepts of geometric-arithmetic and harmonic indices were introduced in the area of chemical graph theory recently. They have proven to correlate well with physical and chemical properties of some molecules. The aim of this paper is to obtain new inequalities involving the first Zagreb, the harmonic, and the geometric-arithmetic $GA_1$ indices. Furthermore, inequalities relating these indices and line graphs are proven.
The wreath product of graphs is a graph composition inspired by the notion of wreath product of groups, with interesting connections with Geometric Group Theory and Probability. This paper is devoted to the description of some degree and distance-based invariants, of large interest in Chemical Graph Theory, for a wreath product of graphs. An explicit formula is obtained for the Zagreb indices, in terms of the Zagreb indices of the factor graphs. A detailed analysis of distances in a wreath product is performed, allowing to describe the antipodal graph and to provide a formula for the Wiener in…
Making use of a majorization technique for a suitable class of graphs, we derive upper and lower bounds for some topological indices depending on the degree sequence over all vertices, namely the first general Zagreb index and the first multiplicative Zagreb index. Specifically, after characterizing $c-$cyclic graphs $(0\leq c\leq 6)$ as those whose degree sequence belongs to particular subsets of $\mathbb{R}^{n}$, we identify the maximal and minimal vectors of these subsets with respect to the majorization order. This technique allows us to determine lower and upper bounds of the above indice…
The $M$-polynomial was introduced by Deutsch and Klavžar in 2015 as a graph polynomial to provide an easy way to find closed formulas of degree-based topological indices, which are used to predict physical, chemical, and pharmacological properties of organic molecules. In this paper we give general closed forms of the $M$-polynomial of the generalized Möbius ladder and its line graph. We also compute Zagreb Indices, generalized Randić indices, and symmetric division index of these graphs via the $M$-polynomial.
The vertex $k$-partiteness $v_k(G)$ of graph $G$ is defined as the fewest number of vertices whose deletion from $G$ yields a $k$-partite graph. In this paper, we introduce two concepts: monotonic decreasing topological index and monotonic increasing topological index, and characterize the extremal graphs having the minimum Wiener index, the maximum Harry index, the maximum reciprocal degree distance, the minimum eccentricity distance sum, the minimum adjacent eccentric distance sum index, the maximum connective eccentricity index, the maximum Zagreb indices among graphs with a fixed number $n…
Topological indices are molecular descriptors that describe the properties of chemical compounds. These topological indices correlate specific physico-chemical properties like boiling point, enthalpy of vaporization, strain energy, and stability of chemical compounds. This article introduces a new graph operation based on central graph called central vertex-edge join and provides its results related to graph invariants like eccentric-connectivity index, connective eccentricity index, total-eccentricity index, average eccentricity index, Zagreb eccentricity indices, eccentric geometric-arithmet…
Topological indices are graph invariants numeric quantities, which are utilized by researchers to analyze a variety of physiochemical aspects of molecules. The goal of developing topological indices is to give each chemical structure a numerical value while maintaining the highest level of differentiation. Using these indices, the classification of various structures, and their physiochemical and biological properties can be predicted. In this paper, the leap and leap hyper Zagreb indices, as well as their polynomials for a zigzag benzenoid system $Z_{p}$ and a rhombic benzenoid system $R_{p}$…
