According to the definitions of molecular connectivity and hyper-Wiener index, a novel set of hyper-Wiener indexes （Dn, ^mDn） were defined and named as condensed extended hyper-Wiener index, the potential usefulness...According to the definitions of molecular connectivity and hyper-Wiener index, a novel set of hyper-Wiener indexes （Dn, ^mDn） were defined and named as condensed extended hyper-Wiener index, the potential usefulness of which in QSAR/QSPR is evaluated by its correlation with a number of C3-C8 alkanes as well as by a favorable comparison with models based on molecular connectivity index and overall Wiener index.展开更多
The thermodynamic relationships among aqueous solubility and molar volume (MV) , total molecular surface area (TSA) and molecular connectivity index (MCI) for highly hydrophobic chemicals. PCBs are established and dis...The thermodynamic relationships among aqueous solubility and molar volume (MV) , total molecular surface area (TSA) and molecular connectivity index (MCI) for highly hydrophobic chemicals. PCBs are established and discussed, respectively. Good linear relationships exist among In Cs and MV, TSA or MCI.展开更多
Let G = (V,E) be a graph, where V(G) is a non-empty set of vertices and E(G) is a set of edges, e = uv∈E(G), d(u) is degree of vertex u. Then the first Zagreb polynomial and the first Zagreb index Zg<sub>1</...Let G = (V,E) be a graph, where V(G) is a non-empty set of vertices and E(G) is a set of edges, e = uv∈E(G), d(u) is degree of vertex u. Then the first Zagreb polynomial and the first Zagreb index Zg<sub>1</sub>(G,x) and Zg<sub>1</sub>(G) of the graph G are defined as Σ<sub>uv∈E(G)</sub>x<sup>(d<sub>u</sub>+d<sub>v</sub>)</sup> and Σ<sub>e=uv∈E(G)</sub>(d<sub>u</sub>+d<sub>v</sub>) respectively. Recently Ghorbani and Hosseinzadeh introduced the first Eccentric Zagreb index as Zg<sub>1</sub>*</sup>=Σ<sub>uv∈E(G)</sub>(ecc(v)+ecc(u)), that ecc(u) is the largest distance between u and any other vertex v of G. In this paper, we compute this new index (the first Eccentric Zagreb index or third Zagreb index) of an infinite family of linear Polycene parallelogram of benzenoid.展开更多
Through modification of the delta values of the molecular connectivity indexes, and connecting the quantum chemistry with topology method effectively, the molecular connectivity indexes are converted into quantum-topo...Through modification of the delta values of the molecular connectivity indexes, and connecting the quantum chemistry with topology method effectively, the molecular connectivity indexes are converted into quantum-topology indexes. The modified indexes not only keep all information obtained from the original molecular connectivity method but also have their own virtue in application, and at the same time make up some disadvantages of the quantum and molecular connectivity methods.展开更多
文摘According to the definitions of molecular connectivity and hyper-Wiener index, a novel set of hyper-Wiener indexes （Dn, ^mDn） were defined and named as condensed extended hyper-Wiener index, the potential usefulness of which in QSAR/QSPR is evaluated by its correlation with a number of C3-C8 alkanes as well as by a favorable comparison with models based on molecular connectivity index and overall Wiener index.
文摘The thermodynamic relationships among aqueous solubility and molar volume (MV) , total molecular surface area (TSA) and molecular connectivity index (MCI) for highly hydrophobic chemicals. PCBs are established and discussed, respectively. Good linear relationships exist among In Cs and MV, TSA or MCI.
文摘Let G = (V,E) be a graph, where V(G) is a non-empty set of vertices and E(G) is a set of edges, e = uv∈E(G), d(u) is degree of vertex u. Then the first Zagreb polynomial and the first Zagreb index Zg<sub>1</sub>(G,x) and Zg<sub>1</sub>(G) of the graph G are defined as Σ<sub>uv∈E(G)</sub>x<sup>(d<sub>u</sub>+d<sub>v</sub>)</sup> and Σ<sub>e=uv∈E(G)</sub>(d<sub>u</sub>+d<sub>v</sub>) respectively. Recently Ghorbani and Hosseinzadeh introduced the first Eccentric Zagreb index as Zg<sub>1</sub>*</sup>=Σ<sub>uv∈E(G)</sub>(ecc(v)+ecc(u)), that ecc(u) is the largest distance between u and any other vertex v of G. In this paper, we compute this new index (the first Eccentric Zagreb index or third Zagreb index) of an infinite family of linear Polycene parallelogram of benzenoid.
文摘Through modification of the delta values of the molecular connectivity indexes, and connecting the quantum chemistry with topology method effectively, the molecular connectivity indexes are converted into quantum-topology indexes. The modified indexes not only keep all information obtained from the original molecular connectivity method but also have their own virtue in application, and at the same time make up some disadvantages of the quantum and molecular connectivity methods.
