Zobrazeno 1 - 10
of 329
pro vyhledávání: '"Zexing Cao"'
Autor:
Lei Fang, Zexing Cao
Publikováno v:
AIP Advances, Vol 11, Iss 11, Pp 115302-115302-7 (2021)
Two types of single-atom Si-embedded N-doped graphene sheets, denoted as SiNxC3−x and SiNxC4−x, were designed for CO2 activation and electroreduction. The first-principles calculations show that CO2 can be chemically adsorbed at the single-atom S
Externí odkaz:
https://doaj.org/article/5596540b9f574a43b2c4d07e3832724e
Publikováno v:
Frontiers in Chemistry, Vol 9 (2021)
The enzymatic hydration of CO2 into HCO3− by carbonic anhydrase (CA) is highly efficient and environment-friendly measure for CO2 sequestration. Here extensive MM MD and QM/MM MD simulations were used to explore the whole enzymatic process, and a f
Externí odkaz:
https://doaj.org/article/c08e60316e5f4896989209be1f9197f1
Autor:
Xiaolong Fang, Mingjun Sun, Jianwei Zheng, Bin Li, Linmin Ye, Xiaoping Wang, Zexing Cao, Hongping Zhu, Youzhu Yuan
Publikováno v:
Scientific Reports, Vol 7, Iss 1, Pp 1-9 (2017)
Abstract A novel ruthenium complex binding to two subtly different aminophosphine ligands, (o-PPh2C6H4CH2NH2)(o-PPh2C6H4NH2)RuCl2, was successfully isolated. This bis(aminophosphine)–ruthenium complex shows efficient activity in both dimethyl oxala
Externí odkaz:
https://doaj.org/article/eb96cef5dc944821b337e7fb530eba84
Publikováno v:
Frontiers in Chemistry, Vol 7 (2019)
The oxidative addition of a range of robust aryl C–F bonds to a single Al(I) center supported by a (NacNac)− bidentate ligand ((NacNac)− = [ArNC(Me)CHC(Me)NAr]− and Ar = 2,6–Pr2iC6H3) have been explored by density functional theory calculat
Externí odkaz:
https://doaj.org/article/e7c47ff8b44c4267a940245821839a6f
Publikováno v:
AIP Advances, Vol 8, Iss 6, Pp 065118-065118-12 (2018)
A large amount of complicated reaction networks of intermediates and radicals taken place in the pyrolysis of 2,5-dimethylfuran have been investigated based on the density function theory (DFT) and the sophisticated wave function theory (WFT) methodo
Externí odkaz:
https://doaj.org/article/e0acfd75232b4ee3a1d73dd31ff9f087
Autor:
Zhanfeng Wang, Wenwen Diao, Peng Wu, Junfeng Li, Yuzhuang Fu, Zhiyong Guo, Zexing Cao, Sason Shaik, Binju Wang
Publikováno v:
Journal of the American Chemical Society. 145:7252-7267
Publikováno v:
The Journal of Physical Chemistry C. 127:5800-5809
Autor:
Xiao Zhan, Lei Fang, Yuanlin Huang, Sha Li, Miao Li, Ziang Nan, Zexing Cao, Li Zhang, Zhaowu Tian
Publikováno v:
The Journal of Physical Chemistry C. 127:4439-4450
Autor:
Lin Zhang, Zexing Cao
Publikováno v:
Physical Chemistry Chemical Physics. 25:12072-12080
Formation of NHC-boryl radicals can be well regulated through the multi-site-modification of NHC-boranes, and the spin density of the radical boron center is a reasonable descriptor for properties and reactivities of these boron-based systems.
Autor:
Lin Zhang, Zexing Cao
Publikováno v:
Journal of the Chinese Chemical Society. 70:477-488