Zobrazeno 1 - 10
of 71
pro vyhledávání: '"Wei Quan"'
Publikováno v:
Chemical Research in Chinese Universities. 38:974-984
The current study has obtained excellent potential nonlinear optical(NLO) materials by combining density functional theory methods with sum-over-states model to predict the second order NLO properties of helical graphene nanoribbons(HGNs) through int
Autor:
Chaoyi, Xue, Wei, Quan, Yong, Li, Zhiyong, He, Fang, Qin, Zhaojun, Wang, Jie, Chen, Maomao, Zeng
Publikováno v:
Food Chemistry. 385:132660
The capacity of Kaempferia galanga L. (KG) and kaempferol to mitigate the formation of free and bound heterocyclic amines (HAs) and advanced glycation end products (AGEs) in roast beef patties was explored. Electron paramagnetic resonance (EPR) and d
Autor:
Qiang Wang, Xiaodong Xu, Weiqi Li, Wei Quan Tian, Guiling Zhang, Yongyuan Jiang, Yingjie Jiang, Zhewen Liang
Publikováno v:
Physics Letters A. 383:2409-2415
This work presents a theoretical investigation on the electronic properties of double atomic carbon chains bridging graphene electrodes with density functional theory in combination with non-equilibrium Green's function. The influence of strain on th
Akademický článek
Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.
K zobrazení výsledku je třeba se přihlásit.
Publikováno v:
International Journal of Quantum Chemistry. 115:1553-1560
Possible isomers of buckybowl with various N contents (5–15%) were systematically searched with density functional theory (DFT) calculations. N doped buckybowls are predicted to be more stable than the well-known C48N12 azafullerene. The N-doping p
Publikováno v:
Chemical Physics Letters. 625:64-68
Electronic spectra, and the nonlinear optical (NLO) properties of five isomers of C96 were investigated using density functional theory and semi-empirical methods. The simulated electronic spectra of C2:181, C1:144, C1:145, and C2:176 have strong abs
Publikováno v:
The Journal of Physical Chemistry C. 119:7408-7415
The lowest-lying 10 isomers of C106 satisfying the isolated-pentagon rule (IPR) were predicted from 1233 IPR isomers with semiempirical and density functional theory based methods. The structures, stabilities, IR and UV spectroscopic, and the third-o
Autor:
Yangyang Hu, Xiudong Sun, Xin Zhou, Weiqi Li, Guiling Zhang, Xiaodong Xu, Ling Yang, Wei Quan Tian, Qiang Wang, Yingjie Jiang
Curved π bowl compounds represent another class of the completely conjugated materials with quantum dot nature. Non-equivalent hybridisation type from rim to hub carbon atoms in curved π bowl compound triggers anisotropic physical properties. With
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8742adebe19cf96a0ffaf430f91dab7d
Publikováno v:
Computational and Theoretical Chemistry. 1032:73-83
Density functional theory based calculations have been employed to investigate structures and properties of coupled tetragonal pyramid (CTP) Pt 7 based Pt (7 − x ) Ni x ( x = 1, 2, 3) bimetallic clusters, and the reaction mechanism of methanol dehy
Autor:
Jun-Liang Liu, Ji-Dong Leng, Yan-Cong Chen, Wei-Quan Lin, Daniel Aravena, Eliseo Ruiz, Ming-Liang Tong, Silvia Gómez-Coca
Publikováno v:
Chemistry – A European Journal. 19:17567-17577
A series of heterometallic [LnIIIxCuIIy] complexes, [Gd2Cu2]n (1), [Gd4Cu8] (2), [Ln9Cu8] (Ln=Gd, 3⋅Gd; Ln=Dy, 3⋅Dy), were successfully synthesized by a one-pot route at room temperature with three kinds of in situ carbonyl-related reactions: Can