On Merrifield-Simmons index of molecular graphs
نویسندگان
چکیده
منابع مشابه
Algorithmic generation of molecular graphs with large Merrifield-Simmons index
The Merrifield-Simmons index is related to several physicochemical characteristics and is thus of use in combinatorial chemistry, e.g. in drug design and molecular recognitions. In this paper, we show how one can algorithmically construct databases of acyclic molecular graphs with large Merrifield-Simmons index. Our algorithm can deal with a large number of atoms (several hundreds) in short tim...
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It is well known that the graph invariant, ‘the Merrifield–Simmons index’ is important one in structural chemistry. The connected acyclic graphs with maximal and minimal Merrifield–Simmons indices are determined by Prodinger and Tichy [H. Prodinger, R.F. Tichy, Fibonacci numbers of graphs, Fibonacci Quart. 20 (1982) 16–21]. The sharp upper and lower bounds for theMerrifield–Simmons indices of u...
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For a graph G, the Hosoya index and the Merrifield-Simmons index are defined as the total number of its matchings and the total number of its independent sets, respectively. In this paper, we characterize the structure of those graphs that minimize the Merrifield-Simmons index and those that maximize the Hosoya index in two classes of simple connected graphs with n vertices: graphs with fixed m...
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For a graph G, the Merrifield-Simmons index i(G) and the Hosoya index z(G) are defined as the total number of independent sets and the total number of matchings of the graph G, respectively. In this paper, we characterize the graphs with the maximal Merrifield-Simmons index and the minimal Hosoya index, respectively, among the bicyclic graphs on n vertices with a given girth g.
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For any graph G, let m(G) and i(G) be the numbers of matchings (i.e., the Hosoya index) and the number of independent sets (i.e., the Merrifield–Simmons index) of G, respectively. In this paper, we show that the linear hexagonal spider and zig-zag hexagonal spider attain the extremal values of Hosoya index and Merrifield–Simmons index, respectively. c © 2008 Elsevier B.V. All rights reserved.
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ژورنال
عنوان ژورنال: Kragujevac Journal of Science
سال: 2016
ISSN: 1450-9636
DOI: 10.5937/kgjsci1638083g