相关论文: Topological analysis of entropy measure using regr…
A numerical parameter, referred to as a topological index, is used to represent the molecular structure of a compound by analyzing its graph-theoretical characteristics. Topological indices are predictive methods for the physicochemical…
A numerical parameter, known as a topological index, is employed to represent the molecular structure of a compound by considering its graph-theoretical properties. In the study of quantitative structure-activity relationships (QSAR) and…
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…
In chemical graph theory, topological indices are widely used as numerical descriptors for establishing quantitative structure-property relationships (QSPR) and quantitative structure-activity relationships (QSAR). These indices…
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…
Establishing quantitative correlations between various molecular properties and chemical structures is of great technological importance for environmental and medical aspects. These approaches are referred to as Quantitative…
Analysis of chemical graphs is becoming a major research topic in computational molecular biology due to its potential applications to drug design. One of the major approaches in such a study is inverse quantitative structure…
This study conducts a Quantitative Structure Property Relationship (QSPR) analysis to explore the correlation between the physical properties of drug molecules and their topological indices using machine learning techniques. While prior…
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…
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…
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…
Measuring similarity between complex objects is a fundamental task in many scientific fields. When objects are represented as graphs, graph similarity/distance measures offer a powerful framework for quantifying structural resemblance.…
Topological indices are graph-theoretic descriptors that play a crucial role in mathematical chemistry, capturing the structural characteristics of molecules and enabling the prediction of their physicochemical properties. A widely studied…
Topological entropy is a measure of complex dynamics. In this regard, multimodal maps play an important role when it comes to study low-dimensional chaotic dynamics or explain some features of higher dimensional complex dynamics with…
In chemical graph theory, a topological index is a numerical representation of a chemical network while a topological descriptor correlates certain physico-chemical characteristics of underlying chemical compounds besides its chemical…
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.…
There are various topological indices for example distance based topological indices and degree based topological indices etc. In QSAR/QSPR study, physiochemical properties and topological indices for example atom bond connectivity index,…
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…
We analyze the nature of the structural order established in liquid TIP4P water in the framework provided by the multi-particle correlation expansion of the statistical entropy. Different regimes are mapped onto the phase diagram of the…
This paper develops a unified framework for measuring concentration in weighted systems embedded in networks of interactions. While traditional indices such as the Herfindahl-Hirschman Index capture dispersion in weights, they neglect the…