分子图的Zagreb拓扑指标的逆问题

研究了化学分子图的Zagreb指标的逆问题，解决了对于给定的怎样的数存在分子图，其Zagreb指标值等于该数的问题，对n个顶点m条边的简单连通图，给出了其具有最小Zagreb指标值的充分必要条件，并给出了其具有最大Zagreb指标值的必要条件，为利用计算机搜索具有给定Zagreb指标值的所有分子图界定了顶点数和边数的范围，从而提高了计算机搜索的效率，这在组合化学中具有重要的意义。     

On reformulated Zagreb indices

The first and second reformulated Zagreb indices are defined respectively in terms of edge-degrees as EM₁(G)=∑_e∈Edeg(e)² and EM₂(G)=∑_e∼fdeg(e)deg(f), where deg(e) denotes the degree of the edge e, and e∼f means that the edges e and f are adjacent. We give upper and lower bounds for the first reformulated Zagreb index, and lower bounds for the second reformulated Zagreb index. Then we determine the extremal n-vertex unicyclic graphs with minimum and maximum first and second Zagreb indices, respectively. Furthermore, we introduce another generalization of Zagreb indices.     

Comparing Zagreb indices for connected graphs

It was conjectured that for each simple graph G=(V,E) with n=|V(G)| vertices and m=|E(G)| edges, it holds M₂(G)/m≥M₁(G)/n, where M₁ and M₂ are the first and second Zagreb indices. Hansen and Vuki?evi? proved that it is true for all chemical graphs and does not hold in general. Also the conjecture was proved for all trees, unicyclic graphs, and all bicyclic graphs except one class. In this paper, we show that for every positive integer k, there exists a connected graph such that m−n=k and the conjecture does not hold. Moreover, by introducing some transformations, we show that M₂/(m−1)>M₁/n for all bicyclic graphs and it does not hold for general graphs. Using these transformations we give new and shorter proofs of some known results.     

$k$-广义拟树的第一个leap Zagreb 指标

图$G$的第一个leap Zagreb指标定义如下: $LM_1(G)=\sum_(v\in v(G)}d_2(v/G)^2$, 其中$d_2(v/G)$是离点$v$的距离为2的顶点. 令$\mathcal{QT}^{(k)}(n)$是有$n$个顶点的$k$-广义拟树的集合.若$G\in \mathcal{QT}^{(k)}(n)$, 本文给出了图$G$的第一个leap Zagreb指标的范围.     

On the discrepancy between two Zagreb indices

We examine the quantity

$S\left(G\right)=\sum _{uv\in E\left(G\right)}min(degu,degv)$

over sets of graphs with a fixed number of edges. The main result shows the maximum possible value of $S\left(G\right)$ is achieved by three different classes of constructions, depending on the distance between the number of edges and the nearest triangular number. Furthermore we determine the maximum possible value when the set of graphs is restricted to be bipartite, a forest, or to be planar given sufficiently many edges. The quantity $S\left(G\right)$ corresponds to the difference between two well studied indices, the irregularity of a graph and the sum of the squares of the degrees in a graph. These are known as the first and third Zagreb indices in the area of mathematical chemistry.     

The Zagreb coindices of graph operations

Recently introduced Zagreb coindices are a generalization of classical Zagreb indices of chemical graph theory. We explore here their basic mathematical properties and present explicit formulae for these new graph invariants under several graph operations.     

Comparing the Zagreb indices for graphs with small difference between the maximum and minimum degrees

The first Zagreb index M₁(G) and the second Zagreb index M₂(G) of a (molecular) graph G are defined as M₁(G)=∑_u∈V(G)(d(u))² and M₂(G)=∑_uv∈E(G)d(u)d(v), where d(u) denotes the degree of a vertex u in G. The AutoGraphiX system [M. Aouchiche, J.M. Bonnefoy, A. Fidahoussen, G. Caporossi, P. Hansen, L. Hiesse, J. Lacheré, A. Monhait, Variable neighborhood search for extremal graphs. 14. The AutoGraphiX 2 system, in: L. Liberti, N. Maculan (Eds.), Global Optimization: From Theory to Implementation, Springer, 2005; G. Caporossi, P. Hansen, Variable neighborhood search for extremal graphs: 1 The AutoGraphiX system, Discrete Math. 212 (2000) 29-44; G. Caporossi, P. Hansen, Variable neighborhood search for extremal graphs. 5. Three ways to automate finding conjectures, Discrete Math. 276 (2004) 81-94] conjectured that M₁/n≤M₂/m (where n=|V(G)| and m=|E(G)|) for simple connected graphs. Hansen and Vuki?evi? [P. Hansen, D. Vuki?evi?, Comparing the Zagreb indices, Croat. Chem. Acta 80 (2007) 165-168] proved that it is true for chemical graphs and it does not hold for all graphs. Vuki?evi? and Graovac [D. Vuki?evi?, A. Graovac, Comparing Zagreb M₁ and M₂ indices for acyclic molecules, MATCH Commun. Math. Comput. Chem. 57 (2007) 587-590] proved that it is also true for trees. In this paper, we show that M₁/n≤M₂/m holds for graphs with Δ(G)−δ(G)≤2 and characterize the extremal graphs, the proof of which implies the result in [P. Hansen, D. Vuki?evi?, Comparing the Zagreb indices, Croat. Chem. Acta 80 (2007) 165-168]. We also obtain the result that M₁/n≤M₂/m holds for graphs with Δ(G)−δ(G)≤3 and δ(G)≠2.     

Extremal polyomino chains with respect to Zagreb indices

For a molecular graph, the first Zagreb index M₁ is equal to the sum of squares of the vertex degrees and second Zagreb index M₂ is equal to the sum of products of degree of pairs of adjacent vertices. In this paper, Zagreb indices of polyomino chains are computed. Also the extremal polyomino chains with respect to Zagreb indices are determined.     

Maximum Zagreb index, minimum hyper-Wiener index and graph connectivity

In this work we show that among all n-vertex graphs with edge or vertex connectivity k, the graph G=K_k(K₁+K_n−k−1), the join of K_k, the complete graph on k vertices, with the disjoint union of K₁ and K_n−k−1, is the unique graph with maximum sum of squares of vertex degrees. This graph is also the unique n-vertex graph with edge or vertex connectivity k whose hyper-Wiener index is minimum.     

Hamilton-connected indices of graphs

Let G be an undirected graph that is neither a path nor a cycle. Clark and Wormald [L.H. Clark, N.C. Wormald, Hamiltonian-like indices of graphs, ARS Combinatoria 15 (1983) 131-148] defined hc(G) to be the least integer m such that the iterated line graph L^m(G) is Hamilton-connected. Let be the diameter of G and k be the length of a longest path whose internal vertices, if any, have degree 2 in G. In this paper, we show that . We also show that κ³(G)≤hc(G)≤κ³(G)+2 where κ³(G) is the least integer m such that L^m(G) is 3-connected. Finally we prove that hc(G)≤|V(G)|−Δ(G)+1. These bounds are all sharp.     

Comparison and Extremal Results on Three Eccentricity-based Invariants of Graphs

The first and second Zagreb eccentricity indices of graph G are defined as:E1(G)=∑(vi)∈V(G)εG(vi)~2,E2(G)=∑(vivj)∈E(G)εG(vi)εG(vj)whereεG(vi)denotes the eccentricity of vertex vi in G.The eccentric complexity C(ec)(G)of G is the number of different eccentricities of vertices in G.In this paper we present some results on the comparison between E1(G)/n and E2(G)/m for any connected graphs G of order n with m edges,including general graphs and the graphs with given C(ec).Moreover,a Nordhaus-Gaddum type result C(ec)(G)+C(ec)(■)is determined with extremal graphs at which the upper and lower bounds are attained respectively.     

Bounding the sum of powers of the Laplacian eigenvalues of graphs

For a non-zero real number α, let s _α (G) denote the sum of the αth power of the non-zero Laplacian eigenvalues of a graph G. In this paper, we establish a connection between s _α (G) and the first Zagreb index in which the Hölder’s inequality plays a key role. By using this result, we present a lot of bounds of s _α (G) for a connected (molecular) graph G in terms of its number of vertices (atoms) and edges (bonds). We also present other two bounds for s _α (G) in terms of connectivity and chromatic number respectively, which generalize those results of Zhou and Trinajsti? for the Kirchhoff index [B Zhou, N Trinajsti?. A note on Kirchhoff index, Chem. Phys. Lett., 2008, 455: 120–123].     

图的Augmented Zagreb 指数的界

Let G =(V, E) be a simple connected graph with n(n ≥ 3) vertices and m edges,with vertex degree sequence {d₁, d₂,..., d_n}. The augmented Zagreb index is defined as AZI =AZI(G)=∑ij∈E(didj/di+dj-2)³. Using the properties of inequality, we investigate the bounds of AZI for connected graphs, in particular unicyclic graphs in this paper, some useful conclusions are obtained.     

Trees with Given Diameter Minimizing the Augmented Zagreb Index and Maximizing the ABC Index

Let G be a simple connected graph with vertex set V(G) and edge set E(G).The augmented Zagreb index of a graph G is defined asAZI(G) =∑uv∈E(G)(d_ud_v/(d_u + d_v-2))~3,and the atom-bond connectivity index(ABC index for short) of a graph G is defined asABC(G) =∑uv∈E(G)((d_u + d_v-2)/d_ud_v),where d_u and d_v denote the degree of vertices u and v in G,respectively.In this paper,trees with given diameter minimizing the augmented Zagreb index and maximizing the ABC index are determined,respectively.     

On the Zagreb indices of the line graphs of the subdivision graphs

The aim of this paper is to investigate the Zagreb indices of the line graphs of the tadpole graphs, wheel graphs and ladder graphs using the subdivision concepts.     

通过增强型萨格勒布指数对图排序

Recently, Furtula et al. proposed a valuable predictive index in the study of the heat of formation in octanes and heptanes, the augmented Zagreb index(AZI index) of a graph G, which is defined as AZI(G) =∑uv∈E(G)( d_u d_v/d_u + d_v-2)~3,where E(G) is the edge set of G, d u and d v are the degrees of the terminal vertices u and v of edge uv, respectively. In this paper, we obtain the first five largest(resp., the first two smallest) AZI indices of connected graphs with n vertices. Moreover, we determine the trees of order n with the first three smallest AZI indices, the unicyclic graphs of order n with the minimum, the second minimum AZI indices, and the bicyclic graphs of order n with the minimum AZI index, respectively.