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Hansen et. al. used the computer programm AutoGraphiX to study the differences between the Szeged index $Sz(G)$ and the Wiener index $W(G)$, and between the revised Szeged index $Sz^*(G)$ and the Wiener index for a connected graph $G$. They…

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{\'c} connectivity index or the Zagreb group index are examples for indices of this kind. In earlier…

In this paper, we investigate the structural properties of trees and bipartite graphs through the lens of topological indices and combinatorial graph theory. We focus on the First and Second Hyper-Zagreb indices, $HM_1(G)$ and $HM_2(G)$,…

We consider random graphs with a given degree sequence and show, under weak technical conditions, asymptotic normality of the number of components isomorphic to a given tree, first for the random multigraph given by the configuration model…

noindent Henry's law constants of the solutes methane, nitrogen, oxygen and carbon dioxide in the solvent ethanol are predicted by molecular simulation. The molecular models for the solutes are taken from previous work. For the solvent…

Given a vertex-weighted oriented graph, we can associate to it a set of monomials. We consider the toric ideal whose defining map is given by these monomials. We find a generating set for the toric ideal for certain classes of graphs which…

The Wiener index of a connected graph is the sum of the distance of all pairs of distinct vertices. It was introduced by Wiener in 1947 to analyze some aspects of branching by fitting experimental data for several properties of alkane…

We describe all the trees with the property that the corresponding edge ideal of their line graph has a linear resolution. As a consequence, we give a complete characterization of those trees $T$ for which the line graph $L(T)$ is…

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…

In the paper we develop new methods for calculating the two well-known topological indices, the degree-distance and the Gutman index. Firstly, we prove that the Wiener index of a double vertex-weighted graph can be computed from the Wiener…

The Graovac-Pisanski index, also called the modified Wiener index, was introduced in 1991 and represents an extension of the original Wiener index, because it considers beside the distances in a graph also its symmetries. Similarly as…

Let $G$ be a group and $L(G)$ be the set of all subgroups of $G$. The subgroup generating bipartite graph $\mathcal{B}(G)$ defined on $G$ is a bipartite graph whose vertex set is partitioned into two sets $G \times G$ and $L(G)$, and two…

Graphlets are induced subgraph patterns and have been frequently applied to characterize the local topology structures of graphs across various domains, e.g., online social networks (OSNs) and biological networks. Discovering and computing…

We introduce a variant of the vertex-distinguishing edge coloring problem, where each edge is assigned a subset of colors. The label of a vertex is the union of the sets of colors on edges incident to it. In this paper we investigate the…

In this paper, we study the limiting behavior of the generalized Zagreb indices of the classical Erd\H{o}s-R\'{e}nyi (ER) random graph $G(n,p)$, as $n\to\infty$. For any integer $k\ge1$, we first give an expression for the $k$-th order…

We revisit the effectiveness of topological descriptors for molecular graph classification and design a simple, yet strong baseline. We demonstrate that a simple approach to feature engineering - employing histogram aggregation of edge…

The Wiener index of a connected graph is the sum of topological distances between all pairs of vertices. Since Wang gave a mistake result on the maximum Wiener index for given tree degree sequence, in this paper, we investigate the maximum…

Ab initio thermodynamics is a widespread, computationally efficient approach to predict the stable configuration of a surface in contact with a surrounding (gas or liquid) environment. In a prevalent realization of this approach, this…

Albertson has defined the irregularity of a simple undirected graph $G=(V,E)$ as $ \irr(G) = \sum_{uv\in E}|d_G(u)-d_G(v)|,$ where $d_G(u)$ denotes the degree of a vertex $u \in V$. Recently, this graph invariant gained interest in the…

In this combined experimental and simulation study, we utilize bond-order topology to quantitatively match particle volume fraction in mechanically uniformly compressed colloidal suspensions with temperature in atomistic simulations. The…