苯系的Merrifield-Simmons指数的计算方法

IF 2.9 2区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Match-Communications in Mathematical and in Computer Chemistry Pub Date : 2022-08-01 DOI:10.46793/match.89-1.245i

G. De Ita, Pedro Bello, Meliza Contreras

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引用次数: 0

摘要

给出了几种基本图上的Merrifield-Simmons指数的计算方法。例如，我们的建议适用于路径，简单循环，树，并且我们证明该方法可以扩展到处理苯基体系Hr,t，总共有r.t个六边形。在苯类系统的情况下，我们的方法包括在同构六边形网格上执行线性时间哈密顿行走，同时增量计算独立集的数量。相对于传递矩阵法，我们的方法改进了时间复杂度的渐近性，传递矩阵法是计算网格图上的Merrifield-Simmons指数的经典方法，甚至适用于benoid系统。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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

We present a method for computing the Merrifield-Simmons index on some basic graphs. For example, our proposal works on paths, simple cycles, trees, and we show that the method can be extended to process benzenoid systems Hr,t with a total of r.t hexagons. In the case of benzenoid systems, our method consists of performing a linear-time Hamiltonian walking on an isomorphic hexagonal grid from , at the same time that the number of independent sets are being computed incrementally. Our method improves the asymptotic behavior of the time-complexity with respect to the transfer matrix method, which is the classic method for computing the Merrifield-Simmons index on grid graphs, even for benzenoid systems.

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来源期刊

Match-Communications in Mathematical and in Computer Chemistry 化学-化学综合

CiteScore

4.40

自引率

26.90%

发文量

审稿时长

2 months

期刊介绍： MATCH Communications in Mathematical and in Computer Chemistry publishes papers of original research as well as reviews on chemically important mathematical results and non-routine applications of mathematical techniques to chemical problems. A paper acceptable for publication must contain non-trivial mathematics or communicate non-routine computer-based procedures AND have a clear connection to chemistry. Papers are published without any processing or publication charge.