Density functional theory studies on Cs activation mechanism between GaN (0001) and Al0.25Ga0.75N (0001) surface

2015 ◽  
Vol 33 (5) ◽  
pp. 051214 ◽  
Author(s):  
Yang Shen ◽  
Liang Chen ◽  
Yanyan Dong ◽  
Shuqin Zhang ◽  
Sunan Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Activation Mechanism ◽  
Functional Theory

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 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.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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