Related papers: Complete polyhedral description of chemical graphs…
We consider chemical graphs that are defined as connected graphs of maximum degree at most 3. We characterize the extremal graphs, meaning those that maximize or minimize 33 degree-based topological indices. This study shows that five graph…
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…
The arithmetic-geometric index is a newly proposed degree-based graph invariant in mathematical chemistry. We give a sharp upper bound on the value of this invariant for connected chemical graphs of given order and size and characterize the…
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…
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…
Molecular graphs of unsaturated carbon frameworks or hydrocarbons pruned of hydrogen atoms, are chemical graphs. A chemical graph is a connected simple graph of maximum degree $3$ or less. A nut graph is a connected simple graph with a…
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 atom-bond connectivity (ABC) index is a degree-based molecular structure descriptor that can be used for modelling thermodynamic properties of organic chemical compounds. Motivated by its applicable potential, a series of investigations…
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…
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…
The automatic analysis of chemical literature has immense potential to accelerate the discovery of new materials and drugs. Much of the critical information in patent documents and scientific articles is contained in figures, depicting the…
The enumeration of chemical graphs is an important topic in cheminformatics and bioinformatics, particularly in the discovery of novel drugs. These graphs are typically either tree-like multigraphs or composed of tree-like multigraphs…
A directed hypergraph (dihypergraph) consists of a set of vertices and a set of hyperarcs, where each hyperarc is partitioned into a head and a tail. Directed hypergraphs are useful in many applications, including the study of chemical…
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…
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…
The vertex PI index is a distance--based molecular structure descriptor, that recently found numerous chemical applications. In order to increase diversity of this topological index for bipartite graphs, we introduce weighted version…
The degree partition of a simple graph is its degree sequence rearranged in weakly decreasing order. The polytope of degree partitions (respectively, degree sequences) is the convex hull of all degree partitions (respectively, degree…
Topological indices have been used to modeling biological and chemical properties of molecules in quantitive structure property relationship studies and quantitive structure activity studies. All the degree based topological indices have…
In theoretical chemistry molecular structure descriptors are used for modeling physico-chemical, pharmacological, toxicologic, biological and other properties of chemical compounds. In this paper we study distance-based graph invariants and…
Symmetric edge polytopes, also called adjacency polytopes, are lattice polytopes determined by simple undirected graphs. We introduce the integer array \(\mathrm{maxf}(n,m)\) giving the maximum number of facets of a symmetric edge polytope…