Heterogeneous Nanostructure Design Based on the Epitaxial Growth of Spongy MoSx on 2D Co(OH)2 Nanoflakes for Triple-Enzyme Mimetic Activity: Experimental and Density Functional Theory Studies on the Dramatic Activation Mechanism

2018 ◽  
Vol 10 (38) ◽  
pp. 32567-32578 ◽  
Author(s):  
Yongqi Ding ◽  
Guo Wang ◽  
Fengzhan Sun ◽  
Yuqing Lin
Keyword(s):  
Density Functional Theory ◽  
Epitaxial Growth ◽  
Density Functional ◽  
Activation Mechanism ◽  
Functional Theory ◽  
Enzyme Mimetic ◽  
Heterogeneous Nanostructure

Mechanistic insights into α-branched amines formation with pivalic acid assisted C−H bond activation catalysed by Cp*Rh complexes

2021 ◽  
Author(s):  
Rongrong Li ◽  
Xinzheng Yang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Bond Activation ◽  
Pivalic Acid ◽  
Activation Mechanism ◽  
Functional Theory ◽  
Density Functional Theory Computations ◽  
Reaction Energies

Density functional theory computations revealed a pivalic acid assisted C−H bond activation mechanism for rhodium catalyzed formation of α-branched amines with C−C and C−N bond couplings. The reaction energies of...

scholarly journals Dopant activation mechanism of Bi wire-δ-doping into Si crystal, investigated with wavelength dispersive fluorescence x-ray absorption fine structure and density functional theory

2017 ◽  
Vol 29 (15) ◽  
pp. 155001 ◽  
Author(s):  
Koichi Murata ◽  
Christopher Kirkham ◽  
Masaru Shimomura ◽  
Kiyofumi Nitta ◽  
Tomoya Uruga ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Fine Structure ◽  
Density Functional ◽  
Activation Mechanism ◽  
Functional Theory ◽  
Dopant Activation ◽  
X Ray ◽  
Absorption Fine ◽  
X Ray Absorption

scholarly journals Density-Functional Theory of Surface Diffusion and Epitaxial Growth of Metals

1997 ◽  
pp. 83-101 ◽  
Author(s):  
C. Ratsch ◽  
P. Ruggerone ◽  
M. Scheffler
Keyword(s):  
Density Functional Theory ◽  
Epitaxial Growth ◽  
Surface Diffusion ◽  
Density Functional ◽  
Functional Theory

scholarly journals Glutathione activation of an organometallic half-sandwich anticancer drug candidate by ligand attack

2019 ◽  
Vol 55 (97) ◽  
pp. 14602-14605 ◽  
Author(s):  
Xin Zhang ◽  
Fortuna Ponte ◽  
Elisa Borfecchia ◽  
Andrea Martini ◽  
Carlos Sanchez-Cano ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Spectroscopic Data ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Activation Mechanism ◽  
Drug Candidate ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Absorption ◽  
Half Sandwich

Density functional theory calculations and X-ray absorption spectroscopic data suggest an unusual activation mechanism for this potent Os anticancer complex: catalytic attack by intracellular thiol glutathione on the azo bond of the chelated ligand.

Unexpected binuclear O–O cleavage and radical C–H activation mechanism for Cu-catalyzed desaturation of lactone

2021 ◽  
Author(s):  
Zhiyun Hu ◽  
Xinzheng Yang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Activation Mechanism ◽  
Functional Theory

Density functional theory calculations reveal a binuclear O–O cleavage and radical C–H activation mechanism with spin-crossovers for Cu-catalyzed desaturation of lactone.

DFT Simulation of Copper Activation of Pyrite Surface

2014 ◽  
Vol 1010-1012 ◽  
pp. 1577-1580
Author(s):  
Ming Xiao Wang ◽  
Yu Qiong Li
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Positive Charge ◽  
Dft Method ◽  
Activation Mechanism ◽  
Pyrite Surface ◽  
Functional Theory ◽  
Dft Simulation ◽  
Orbital Forming ◽  
Positively Charged

The copper activation mechanism of pyrite surface was simulated by density functional theory (DFT) method. It is shown that copper (Cu) can easily adsorb on pyrite surface, which causes the flotation of pyrite. The adsorbed Cu 3d orbital interacts with surface S 3p orbital forming covalent Cu-S bond. The charge of sulfur dimer increases and the adsorbed Cu is positively charged while the positive charge of surface Fe atom decreased, resulting in the surface capturing electrons from Cu.

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