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.
There are various topological indices such as degree based topological indices, distance based topological indices and counting related topological indices etc. These topological indices correlate certain physicochemical properties such as boiling point, stability of chemical compounds. In this paper, we compute the sum-connectivity index and multiplicative Zagreb indices for certain networks of chemical importance like silicate networks, hexagonal networks, oxide networks, and honeycomb networks. Moreover, a comparative study using computer-based graphs has been made to clarify their nature f…
Many types of topological indices such as degree-based topological indices, distance-based topological indices and counting related topological indices are explored during past recent years. Among degree based topological indices, Zagreb indices are the oldest one and studied well. In the paper, we define a generalized multiplicative version of these indices and compute exact formulas for Polycyclic Aromatic Hydrocarbons and Jagged-Rectangle Benzenoid Systems.
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 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.
Szeged, PI and Mostar indices are some of the most investigated distance-based molecular descriptors. Recently, many different variations of these topological indices appeared in the literature and sometimes they are all together called Szeged-like topological indices. In this paper, we formally introduce the concept of a general Szeged-like topological index, which includes all mentioned indices and also infinitely many other topological indices that can be defined in a similar way. As the main result of the paper, we provide a cut method for computing a general Szeged-like topological index …
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 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.
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 $R_{p}$…
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.
Let $n$ and $a$ be positive integers such that $2\leq a\leq \frac{n}{2}$. In this short note, we compute for the exact value of the distance spectral radius, vertex-forwarding index, and some distance-based topological indices of the complement of circulant networks $C_n(1,a)$ and $C_{m^h}(1,m,m^2,\ldots,m^{h-1})$. For $a\neq \frac{n}{2}$, the circulant $C_n(1,a)$ is called a double loop network while the circulant $C_{m^h}(1,m,m^2,\ldots,m^{h-1})$ is called the multiplicative circulant network on $m^h$ vertices.
The entropy of a graph is an information-theoretic quantity which expresses the complexity of a graph \cite{DM1,M}. After Shannon introduced the definition of entropy to information and communication, many generalizations of the entropy measure have been proposed, such as Rényi entropy and Daròczy's entropy. In this article, we prove accurate connections (inequalities) between generalized graph entropies, distinct graph energies and topological indices. Additionally, we obtain some extremal properties of nine generalized graph entropies by employing distinct graph energies and topological indi…
Topological indices are scientific details of graphs which represents its topology and of the most part graph invariant. In QSAR/QSPR, physico-chemical characteristics and topological indices, for example, atom bond connectivity (ABC) and geometric-arithmetic (GA) indices are apply to foresee the bioactivity of concoction mixes. Graph theory discovered a significant practice in the region of investigation. In this paper, we are taking Planar Octahedron networks, produced by honeycomb structure of dimension n and obtain analytical closed results of Multiplicative topological indices for firstly…
Continuing the recent work of L. Zhong and K. Xu [MATCH Commun. Math. Comput. Chem.71(2014) 627-642], we determine inequalities among several vertex-degree-based topological indices; first geometric-arithmetic index(GA), augmented Zagreb index (AZI), Randi$\acute{c}$ index (R), atom-bond connectivity index (ABC), sum-connectivity index (X)and harmonic index (H).
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…
The distance $d(u,v)$ between the vertices $u$ and $v$ of a connected graph $G$ is defined as the number of edges in a minimal path connecting them. The \emph{transmission} of a vertex $v$ of $G$ is defined by $σ(v)=\sum\limits_{u\in V(G)}{d(v,u)}$. In this article we aim to define some transmission-based topological indices. We obtain lower and upper bounds on these indices and characterize graphs for which these bounds are best possible. Finally, we find these indices for various graphs using the group of automorphisms of $G$. This is an efficient method of finding these indices especially w…
Let $I(G)$ be a topological index of a graph. If $I(G+e)<I(G)$ (or $I(G+e)>I(G)$, respectively) for each edge $e\not\in G$, then $I(G)$ is monotonically decreasing (or increasing, respectively) with the addition of edges. In this article, we present lower or upper bounds for some monotonic topological indices, including the Wiener index, the hyper-Wiener index, the Harary index, the connective eccentricity index, the eccentricity distance sum of bipartite graphs in terms of the number of cut edges, and characterize the corresponding extremal graphs, respectively.
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…
Let $G$ be a graph and let $m_{ij}(G)$, $i,j\ge 1$, be the number of edges $uv$ of $G$ such that $\{d_v(G), d_u(G)\} = \{i,j\}$. The {\em $M$-polynomial} of $G$ is introduced with $\displaystyle{M(G;x,y) = \sum_{i\le j} m_{ij}(G)x^iy^j}$. It is shown that degree-based topological indices can be routinely computed from the polynomial, thus reducing the problem of their determination in each particular case to the single problem of determining the $M$-polynomial. The new approach is also illustrated with examples.
The eccentric-connectivity index of a graph G is the sum of the products of the eccentricity and the degree of each vertex in G. In this paper, we define four new invariants related to the eccentric-connectivity index and obtain upper bounds for total transformation graphs which are some generalizations of total graph.
Let $G_1=(V_1,E_1)$ and $G_2=(V_2,E_2)$ be two graphs with disjoint vertex sets $V_1$ and $V_2$. Let $u_1 \in V_1$ and $u_2 \in V_2$. A splice of $G_1$ and $G_2$ by vertices $u_1$ and $u_2$, $\mathcal{S}(G_1,G_2;u_1,u_2)$, is defined by identifying the vertices $u_1$ and $u_2$ in the union of $G_1$ and $G_2$. In this paper we calculate the Szeged, edge-Szeged, $PI$, vertex-$PI$ and eccentric connectivity indices of splice graphs.
Recently, D. Vuki$\check{c}$evi$\acute{c}$ and J. Sedlar in \cite{Vuki} introduced an order "$\preceq$" on $\mathcal{T}_n$, the set of trees on $n$ vertices, such that the topological index $F$ of a graph is a function defined on the order set $\langle\mathcal{T}_n,\preceq\rangle$. It provides a new approach to determine the extremal graphs with respect to topological index $F$. By using the method they determined the common maximum and/or minimum graphs of $\mathcal{T}_n$ with respect to topological indices of Wiener type and anti-Wiener type. Motivated by their researches we further study th…
We consider topological indices I that are sums of f(deg(u)) f(deg(v)), where {u,v} are adjacent vertices and f is a function. The Randi{ć} connectivity index or the Zagreb group index are examples for indices of this kind. In earlier work on topological indices that are sums of independent random variables, we identified the correlation between I and the edge set of the molecular graph as the main cause for correlated indices. We prove a necessary and sufficient condition for I having zero covariance with the edge set.
Graph theory has provided a very useful tool, called topological indices which are a number obtained from the graph $G$ with the property that every graph $H$ isomorphic to $G$, value of a topological index must be same for both $G$ and $H$. In this article, we present exact expressions for some topological indices of k-th subdivision graph and semi total point graphs respectively, which are a generalization of ordinary subdivision and semi total graph for $k\ge 1$.
This paper presents a unified approach for localizing some relevant graph topological indices via majorization techniques. Through this method, old and new bounds are derived and numerical examples are provided, showing how former results in the literature could be improved.
A topological index reflects the physical, chemical and structural properties of a molecule, and its study has an important role in molecular topology, chemical graph theory and mathematical chemistry. It is a natural problem to characterize non-isomorphic graphs with the same topological index value. By introducing a relation on trees with respect to edge division vectors, denoted by $\langle\mathcal{T}_n, \preceq \rangle$, in this paper we give some results for the relation order in $\langle\mathcal{T}_n, \preceq \rangle$, it allows us to compare the size of the topological index value witho…
Topological indices are parameters associated with graphs that have many applications in different areas such as mathematical chemistry. Among various topological indices, the Wiener index is classical \cite{w}. In this paper, we prove a formula for the Wiener index and more general $m$-Steiner Wiener index of an arbitrary graph $G$ in terms of the cardinalities of its twin classes. In particular, we will show that calculating these parameters for the graph $G$ can be reduced to calculating the same for a much smaller graph (in general) called the reduced graph of $G$. As applications of our m…
Carbon nanotube Y-junctions are of great interest to the next generation of innovative multi-terminal nanodevices. Topological indices are graph-theoretically based parameters that describe various structural properties of a chemical molecule. The entropy of a graph is a topological descriptor that serves to characterize the complexity of the underlying molecular graph. The concept of entropy is a physical property of a thermodynamic system. Graph entropies are the essential thermophysical quantities defined for various graph invariants and are applied to measure the heterogeneity and relative…
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…
Let $G=(V(G),E(G))$ be a molecular graph, where $V(G)$ and $E(G)$ are the sets of vertices (atoms) and edges (bonds). A topological index of a molecular graph is a numerical quantity which helps to predict the chemical/physical properties of the molecules. The Wiener, Wiener polarity and the terminal Wiener indices are the distance based topological indices. In this paper, we described a linear time algorithm {\bf(LTA)} that computes the Wiener index for acyclic graphs and extended this algorithm for unicyclic graphs. The same algorithms are modified to compute the terminal Wiener index and th…
In this paper we disprove three conjectures from [M. Dehmer, F. Emmert-Streib, Y. Shi, Interrelations of graph distance measures based on topological indices, PLoS ONE 9 (2014) e94985] on graph distance measures based on topological indices by providing explicit classes of trees that do not satisfy proposed inequalities. The constructions are based on the families of trees that have the same Wiener index, graph energy or Randic index - but different degree sequences.
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…
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…
Topological index is a numerical value associated with chemical constitution for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. In this work, some new indices based on neighbourhood degree sum of nodes are proposed. To make the computation of the novel indices convenient, an algorithm is designed. QSPR analysis of these newly introduced indices are studied here which reveals their predicting power. Some mathematical properties of these indices are also discussed here.
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…
Let $G$ be a graph with a vertex weight $ω$ and the vertices $v_1,\ldots,v_n$. The Laplacian matrix of $G$ with respect to $ω$ is defined as $L_ω(G)=\mathrm{diag}(ω(v_1),\cdots,ω(v_n))-A(G)$, where $A(G)$ is the adjacency matrix of $G$. Let $μ_1,\cdots,μ_n$ be eigenvalues of $L_ω(G)$. Then the Laplacian energy of $G$ with respect to $ω$ defined as $LE_ω(G)=\sum_{i=1}^n\big|μ_i - \barω\big|$, where $\barω$ is the average of $ω$, i.e., $\barω=\dfrac{\sum_{i=1}^{n}ω(v_i)}{n}$. In this paper we consider several natural vertex weights of $G$ and obtain some inequalities between the ordinary and Lap…
The aim of this paper is to obtain new inequalities for a large family of generalizations of the Wiener Index and to characterize the set of extremal graphs with respect to them. Our main results provide upper and lower bounds for these topological indices on unicyclic graphs.
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.
Topological indices are a class of numerical invariants that predict certain physical and chemical properties of molecules. Recently, two novel topological indices, named as Sombor index and reduced Sombor index, were introduced by Gutman, defined as $$SO(G)=\sum_{uv\in E(G)}\sqrt{d_{G}^{2}(u)+d_{G}^{2}(v)},$$ $$SO_{red}(G)=\sum_{uv\in E(G)}\sqrt{(d_{G}(u)-1)^{2}+(d_{G}(v)-1)^{2}},$$ where $d_{G}(u)$ denotes the degree of vertex $u$ in $G$. In this paper, our aim is to order the chemical trees, chemical unicyclic graphs, chemical bicyclic graphs and chemical tricyclic graphs with respect to So…
