Zobrazeno 1 - 10
of 11
pro vyhledávání: '"Weiquan Tian"'
Autor:
Kaijuan Pang, Xiaodong Xu, Yadong Wei, Tao Ying, Weiqi Li, Jianqun Yang, Xingji Li, Yongyuan Jiang, Guiling Zhang, Weiquan Tian
Publikováno v:
Nanoscale. 14:14231-14239
Two-dimensional (2D) ferro-type materials have received great attention owing to the remarkable polarization effect in optoelectronics and spintronics. Using the first-principles method, the coupling between ferromagnetism and ferroelectricity is inv
Publikováno v:
Journal of Materials Chemistry A. 6:5217-5228
Development of highly active and robust earth-abundant electrocatalysts for the hydrogen evolution reaction (HER) is of great significance for the broad utilization of alkaline electrolyzers. Herein, cobalt molybdenum suboxides (Co2Mo3O8) supported o
Publikováno v:
Computational Materials Science. 96:237-245
The reaction mechanism of CO oxidation catalyzed by several Pt3M (M = Pt, Ni, Mo, Ru, Pd, Rh) clusters has been investigated with density functional theory calculations in the present work. The reaction prefers to proceed via Langmuir–Hinshelwood m
Publikováno v:
Chinese Journal of Chemistry. 26:818-826
The purpose of this work is to provide an in-depth interpretation of the optical and electronic properties of a series of aromatic oligomers and polymers, including [N-(4-(5-(3-(1,3,4-oxadiazol-2,5-ylene)phenyl)-1,3,4-oxadiazol-2-ylene)phenyl)-N-(1,4
Publikováno v:
Polymer Degradation and Stability. 76:185-189
Ab initio quantum theory has been used to study stabilizing mechanism of antimony mercaptides in poly(vinyl chloride) (PVC). Analysis of composition of the frontier orbitals, dipole moment of the systems, charge on Sb and its bonded atoms in antimony
Autor:
Zhi-Ru Li, Ji-Kang Feng, Michael C. Zerner, Maofa Ge, Chia-Chung Sun, Ai-Min Ren, Xuehe Zheng, Weiquan Tian
Publikováno v:
International Journal of Quantum Chemistry. 76:23-43
Autor:
Ai-Min Ren, Wei Li, Xuehe Zheng, Michael C. Zerner, Weiquan Tian, Chia-Chung Sun, Xiuyun Sun, Ji-Kang Feng
Publikováno v:
International Journal of Quantum Chemistry. 78:422-436
The heterofullerenes C59N and C69N and their dimers are examined by the intermediate neglect of differential overlap (INDO/1 and INDO/S) models. The results confirm the stability of the (C59N)2 and (C69)2 (C2h) isomers with a 6–6 closure fusion lin
Publikováno v:
International Journal of Quantum Chemistry. 79:291-307
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 492:241-256
The possible structures of C n Si ( n =28,29,49,50) are calculated by using the Hartree–Fock method. Our studies show that C 29 Si and C 49 Si are networked closed-cages where the silicon atom just replaces a suitable site of C 30 and C 50 fulleren
Publikováno v:
Chemical Physics Letters. 282:54-58
The reactions of Ti8C12 with H2O and C2H4 to form Ti8C12(H2O)8 and Ti8C12(C2H4)4 were studied by using ab initio method. It was discovered that the ligand field could induce the rearrangement of Ti8C12. Our calculated results suggested in Ti8C12(H2O)