The Hosoya index and the Merrifield-Simmons index are typical examples of graph invariants used in mathematical chemistry for quantifying relevant details of molecular structure. In recent years, quite a lot of work has been done on the extremal problem for these two indices, i.e., the problem of determining the graphs within certain prescribed classes that maximize or minimize the index value. This survey collects and classifies these results, and also provides some useful auxiliary results, tools and techniques that are frequently used in the study of this type of problem.Keywords Hosoya index · Merrifield-Simmons index · Extremal problem · Molecular graphs Mathematics Subject Classification (2000) 92E10 · 05C35 · 05C70
History and Chemical BackgroundIn 1971 the Japanese chemist Haruo Hosoya introduced a molecular-graph based structure descriptor [35], which he named topological index and denoted by Z. He showed that certain physico-chemical properties of alkanes (= saturated hydrocarbons)-in particular, their boiling points-are well correlated with Z. He defined the quantity Z in the following manner.Let G be a (molecular) graph. Denote by m(G, k) the number of ways in which k mutually independent edges can be selected in G. By definition, m(G, 0) = 1 for all graphs, and