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Regression Prediction of Coupling Reaction Yield Based on Attention-Driven Convolutional Neural Network

期刊: MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY, 2023; 89 (1)

The traditional method to improve the yield of Buchwald-Hartwig cross coupling reaction is to change the reactants or reaction conditions, but the rea......

Mathematical and Kinetic Study of Horiuti-Polanyi Reaction Mechanism for the Methylcyclohexane Dehydrogenation Over Various Pt/Al2O3 Catalysts

期刊: MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY, 2023; 89 (1)

The Horiuti-Polanyi (HP) mechanism has been studied for the methylcyclohexane dehydrogenation reaction over a Pt/Al2O3 catalyst. Three HP mechanistic ......

Fer-COCL: A Novel Method Based on Multiple Deep Learning Algorithms for Identifying Fertility-Related Proteins

期刊: MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY, 2023; 90 (3)

The survival of species depends on the fertility of organisms. It is also worthwhile to study the proteins that can regulate the re-productive activit......

Sombor Energy of a Graph with Self-Loops

期刊: MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY, 2023; 90 (3)

This study aims to extend the notion of degree-based top ologi-cal index, associated adjacency-type matrix and its energy from a simple graph to a gra......

Further Insight Into Bifurcation and Hybrid Control Tactics of a Chlorine Dioxide-Iodine-Malonic Acid Chemical Reaction Model Incorporating Delays

期刊: MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY, 2023; 89 (3)

Delayed differential equation is an important tool to describe the interaction of different chemical substance in chemistry. In this present research,......

On the Conjecture Related to the Energy of Graphs with Self-Loops

期刊: MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY, 2023; 89 (2)

Let G(sigma) be a graph obtained by attaching a self-loop, or just a loop, for short, at each of sigma chosen vertices of a given graph G. Gutman et a......

On Sombor Indices of Tricyclic Graphs

期刊: MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY, 2023; 90 (1)

This paper indicates alternative ways of deriving the main results of the recent paper [M. Zhang, B. Zhao, Extremal values of the Sombor index in tric......

Matching Energy of Graphs with Maximum Degree at Most 3

期刊: MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY, 2023; 89 (3)

The matching energy of a graph G, denoted by ME(G), is defined as the sum of absolute values of the zeros of the matching polynomial of G. In this pap......

Extremal Values of the Sombor Index in Tricyclic Graphs

期刊: MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY, 2023; 89 (3)

A vertex-degree-based molecular structure descriptor was introduced by Ivan Gutman, named the Sombor index. The Sombor index of a graph G is defined a......

Maximizing Graovac-Ghorbani Index of Trees with Fixed Maximum Degree

期刊: MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY, 2023; 90 (3)

The Graovac-Ghorbani (ABCGG) index of a graph is a distance -based topological descriptor which is an analog of the atom-bond connectivity (ABC) index......

On Extremal Sombor Indices of Chemical Graphs, and Beyond

期刊: MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY, 2023; 89 (2)

For a (chemical) graph G with vertex set V-G and edge set E-G, the Sombor index is defined as SO(G) = Sigma(uv is an element of EG) root d(2)(u) + d(2......

Connected Graphs with Maximal Graovac-Ghorbani Index

期刊: MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY, 2023; 89 (2)

Based on computer search, Furtula characterized the connected graphs with maximal ABC(GG) index. In this paper we give a mathematical proof of the est......

Irregularity of Graphs

期刊: MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY, 2023; 89 (2)

The irregularity of a graph is the sum of the absolute values of the differences of degrees of pairs of adjacent vertices. The extremal graph with min......

A Method for Computing the Merrifield-Simmons Index on Benzenoid Systems

期刊: MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY, 2023; 89 (1)

We present a method for computing the Merrifield-Simmons index on some basic graphs. For example, our proposal works on paths, simple cycles, trees, a......

General Gutman Index of a Graph

期刊: MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY, 2023; 89 (3)

For a graph G, we generalize the well-known Gutman index by introducing the general Gutman index Gut(a,b)(G) = Sigma({u,v} <= V(G)) [d(G)(u)d(G)(v)......

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