期刊： INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2021; 121 (19)
The interdependency of the molecular structures of drugs and their biomedical characteristics have already been proved by lab experiments. We can appr......
期刊： INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2021; 121 (19)
Detailed mechanisms for the redox cycling of paraquat in basic solutions have been revealed computationally. The reduction of paraquat dication (PQ(2+......
期刊： INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2021; 121 (17)
Hexagonal chains are a special class of catacondensed benzenoid system and phenylene chains are a class of polycyclic aromatic compounds. Recently, A ......
期刊： INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2021; 121 (17)
In this work, the geometric structure of thirty six 1, 2, 4, 5-tetrazine derivatives (FTT) were systematically studied by using the density functional......
期刊： INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2021; 121 (14)
Using the first principles method combined with the CALYPSO structure prediction method, the authors have investigated the geometries of the lowest-en......
期刊： INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2021; 121 (18)
Mo5SiB2 is an ideal candidate for high temperature material. Although the D8(l)-Mo5SiB2 has been published, the other phases and the related propertie......
期刊： INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2021; 121 (15)
Very recently, a novel bond-additive topological descriptor named as the Mostar index has been proposed as a measure of peripherality in networks and ......
期刊： INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2021; 121 (17)
Let G be a connected graph with vertex set V(G) and edge set E(G). The Sombor index of G is defined as SO G= n-ary sumation uv is an element of E Gdu2......
期刊： INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2021; 121 (16)
Aiming at improving the visible-light photocatalytic activities of TiO2(101) surface we make an in-depth study on the TiO2(101) doped with 4d transiti......
期刊： INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2021; 121 (20)
For treating both relativistic effect and electron correlation, the spin-free exact two-component and spin-dependent first-order Douglas-Kroll-Hess Ha......
期刊： INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2021; 121 (20)
The tetrel bond in the complexes of TH3F-MX2 (T = C-Sn, M = Be and Mg; X = F, Cl, and Br) and F2CO-MX2 has been explored and it is also called carbon ......
期刊： INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2021; 121 (15)
It is well known that hydrogen promotes catalyst activity in Cr/PNP-catalyzed ethylene tetramerization, but the mechanism of this effect is unclear. A......
期刊： INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2021; 121 (18)
While the thermoelectric (TE) materials have attracted significant attention in recent years, the design and discovery of new TE materials with optima......
期刊： INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2021; 121 (17)
Energetic compounds containing long nitrogen chain, have been a research hotspot. Fused heterocycles are stable due to their aromatic systems. Compoun......
期刊： INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2021; 121 (18)
The block graphs are good models in many real-world, such as molecular graph model for Polymers and windmill networks. A block graph is a graph in whi......
