相关论文: Simple Alcohols with the Lowest Normal Boiling Poi…

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…

Topological indices are numerical invariants derived from molecular graphs and play an important role in characterizing chemical compounds and predicting their properties. Among the earliest descriptors are the classical Zagreb indices…

Three general molecular descriptors, namely the general sum-connectivity index, general Platt index and ordinary generalized geometric-arithmetic index, are studied here. Best possible bounds for the aforementioned descriptors of arbitrary…

In chemical graph theory, caterpillar trees have been an appealing model to represent the molecular structures of benzenoid hydrocarbon. Meanwhile, topological index has been thought of as a powerful tool for modeling quantitative…

The Wiener index of a graph is the sum of the distances between all pairs of vertices, it has been one of the main descriptors that correlate achemical compound's molecular graph with experimentally gathered data regarding the compound's…

The Wiener polarity index $W_p$, one of the most studied molecular structure descriptors, was devised by the chemist Harold Wiener for predicting the boiling points of alkanes. The index $W_p$ for chemical trees (chemical graphs…

The paper discusses the edge hyper-Zagreb index of a graph, which is calculated by replacing vertex degrees with edge degrees. The degree of an edge is determined by adding up the degrees of the end vertices of the edge and subtracting 2.…

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…

The Wiener index is one of the oldest graph parameter which is used to study molecular-graph-based structure. This parameter was first proposed by Harold Wiener in 1947 to determining the boiling point of paraffin. The Wiener index of a…

For a graph $G$, the general reduced second Zagreb index is defined as $$GRM_\lambda (G) = \sum_{uv \in E} (deg(u) + \lambda) (deg(v) + \lambda),$$ where $\lambda$ is an arbitrary real number and $deg (v)$ is the degree of the vertex $v$.…

A deceptively simple descriptor, viz. the number of carbon / non-hydrogenic atoms present in a molecule, is proposed for the development of useful quantitative-structure-property-relationship (QSPR) models. It is tested in models pertaining…

In the last forty years, many scientists used graph theory to develop mathematical models for analyzing structures and properties of various chemical compounds. In this paper, we will establish formulas and bounds for generalized first…

Let $\mathbb{G} = (\mathcal{V}, \mathcal{E})$ be a simple connected graph, where $\mathcal{V}$ and $\mathcal{E}$ denote the vertex and edge sets, respectively. The first Zagreb index is defined as $\mathcal{M}_{1}(\mathbb{G}) = \sum_{v \in…

Chemical graphs are simple undirected connected graphs, where vertices represent atoms in a molecule and edges represent chemical bonds. A degree-based topological index is a molecular descriptor used to study specific physicochemical…

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…

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…

The Steiner distance of vertices in a set $S$ is the minimum size of a connected subgraph that contain these vertices. The sum of the Steiner distances over all sets $S$ of cardinality $k$ is called the Steiner $k$-Wiener index and studied…

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 $\pi$-electron energy of alternant hydrocarbons and used by various researchers in their QSPR and…

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,…

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)…