Considering the calculated result and higher degeneracy existing in the calculation of autocorrelation topological index totally depend on experimental parameters, a new group of autocorrelation topological index as ...Considering the calculated result and higher degeneracy existing in the calculation of autocorrelation topological index totally depend on experimental parameters, a new group of autocorrelation topological index as A t, B t, C t and D t was designed and developed based on the vertex degree of molecular topology and autocorrelation function of mathematics. Autocorrelation function f(i) was calculated from the square root of the vertex degree, revised vertex degree and their combination, and they are (δ i) 1/2 , (δ V i) 1/2 ,(δ V i+δ i) 1/2 and (δ E i-δ i) 1/2 / N. With the matrix description method achieved, and the unit input in matrix of unsaturated bond and heteroatoms revised based on the adjacency matrix and distance matrix of organic molecular graph, the corresponding computer software has also been designed and developed. Better results have been obtained for the application of these indexes in QSAR study of organic chemicals.展开更多
In this paper, in terms of Wiener index, hyper-Wiener index and Harary index, we first give some sufficient conditions for a nearly balance bipartite graph with given minimum degree to be traceable. Secondly, we estab...In this paper, in terms of Wiener index, hyper-Wiener index and Harary index, we first give some sufficient conditions for a nearly balance bipartite graph with given minimum degree to be traceable. Secondly, we establish some conditions for a k-connected graph to be Hamilton-connected and traceable for every vertex, respectively.展开更多
文摘Considering the calculated result and higher degeneracy existing in the calculation of autocorrelation topological index totally depend on experimental parameters, a new group of autocorrelation topological index as A t, B t, C t and D t was designed and developed based on the vertex degree of molecular topology and autocorrelation function of mathematics. Autocorrelation function f(i) was calculated from the square root of the vertex degree, revised vertex degree and their combination, and they are (δ i) 1/2 , (δ V i) 1/2 ,(δ V i+δ i) 1/2 and (δ E i-δ i) 1/2 / N. With the matrix description method achieved, and the unit input in matrix of unsaturated bond and heteroatoms revised based on the adjacency matrix and distance matrix of organic molecular graph, the corresponding computer software has also been designed and developed. Better results have been obtained for the application of these indexes in QSAR study of organic chemicals.
基金Supported by the Natural Science Foundation of China under Grant no(11871077)the NSF of Anhui Province of China under Grant no(1808085MA04)the Natural Science Foundation of Department of Education of Anhui Province of China under Grant no(KJ2017A362)
文摘In this paper, in terms of Wiener index, hyper-Wiener index and Harary index, we first give some sufficient conditions for a nearly balance bipartite graph with given minimum degree to be traceable. Secondly, we establish some conditions for a k-connected graph to be Hamilton-connected and traceable for every vertex, respectively.
