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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…

Teminal Wiener index is one of the commonly used topological index in mathematical chemistry. If two or more chemical compounds have the same terminal Wiener index then they will have similar physico-chemical properties. In this work we…

Let G be a simple connected molecular graph with vertex set $V(G)$ and edge set $E(G)$. One important modification of classical Zagreb index, called hyper Zagreb index $HM(G)$ is defined as the sum of squares of the degree sum of the…

An extension of the well-known Szeged index was introduced recently, named as weighted Szeged index ($\textrm{sz}(G)$). This paper is devoted to characterizing the extremal trees and graphs of this new topological invariant. In particular,…

For a molecular graph, the first multiplicative Zagreb index $\Pi_1$ is equal to the product of the square of the degree of the vertices, while the second multiplicative Zagreb index $\Pi_2$ is equal to the product of the endvertex degree…

The work is devoted to the investigation of nontrivial behavior of dilute water-alcohol solutions. The temperature and concentration dependencies of the contraction for aqueous solutions of ethanol and methanol are analyzed. The existence…

In a study on the structure--dependency of the total $\pi$-electron energy from 1972, Trinajsti\'c and one of the present authors have shown that it depends on the sums $\sum_{v\in V}d(v)^2$ and $\sum_{v\in V}d(v)^3$, where $d(v)$ is the…

Let $G = (V, E)$ be a graph. The first Zagreb index and the forgotten topological index of a graph $G$ are defined respectively as $\sum_{u \in V} d^2(u)$ and $\sum_{u \in V} d^3(u)$, where $d(u)$ is the degree of vertex $u$ in $G$. If the…

To unravel the structures of C12H12O7 isomers, identified as light-absorbing photooxidation products of syringol in atmospheric chamber experiments, we apply a graph-based molecule generator and machine learning workflow. To accomplish this…

The aim of this paper is to obtain new sharp inequalities for a large family of topological indices, including the first variable Zagreb index $M_1^\alpha$, and to characterize the set of extremal graphs with respect to them. Our main…

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…

In this paper we study the Szeged index of partial cubes and hence generalize the result proved by V. Chepoi and S. Klav\v{z}ar, who calculated this index for benzenoid systems. It is proved that the problem of calculating the Szeged index…

In this paper, we consider a molecular descriptor called the Wiener polarity index, which is defined as the number of unordered pairs of vertices at distance three in a graph. Molecular descriptors play a fundamental role in chemistry,…

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…

Topological indices have important role in theoretical chemistry for QSPR researches. Among the all topological indices the Randi\'c and the Zagreb indices have been used more considerably than any other topological indices in chemical and…

A new geometric background of graph invariants was introduced by Gutman, of which the simplest is the second Sombor index $SO_2$, defined as $SO_2=SO_2(G)=\sum_{uv\in E}\frac{|d^2_G(u)-d^2_G(v)|}{d^2_G(u)+d^2_G(v)}$, where $G = (V, E)$ is a…

In this paper, several properties of plain-oriented recursive trees (PORTs) are uncovered. Specifically, we investigate the degree profile of a PORT by determining the exact probability mass function of the degree of a node with a fixed…

Let $d_u$ be the degree of a vertex $u$ of a graph $G$. The atom-bond sum-connectivity (ABS) index of a graph $G$ is the sum of the numbers $(1-2(d_v+d_w)^{-1})^{1/2}$ over all edges $vw$ of $G$. This paper gives the characterization of the…

Using a generating function approach, the correlation coefficients of four different graph-theoretical indices, namely the number of independent vertex subsets, the number of matchings, the number of subtrees and the Wiener index, are…

In this paper we present a theoretical analysis in order to establish maximal and minimal vectors with respect to the majorization order of particular subsets of \Re ^n: Afterwards we apply these issues to the calcula- tion of bounds for a…