Oxidation Mechanism of Si(111)-7 × 7 by Water: A Theoretical Study

2013 ◽  
Vol 117 (30) ◽  
pp. 15763-15772 ◽  
Author(s):  
Xinlan Wang ◽  
Sai Duan ◽  
Xin Xu
Keyword(s):  
Theoretical Study ◽  
Oxidation Mechanism

scholarly journals A theoretical study on the formation and oxidation mechanism of hydroxyalkylsulfonate in the atmospheric aqueous phase

RSC Advances ◽  
2019 ◽  
Vol 9 (47) ◽  
pp. 27334-27340 ◽  
Author(s):  
Danna Zhang ◽  
Guochun Lv ◽  
Xiaomin Sun ◽  
Chenxi Zhang ◽  
Zhiqiang Li
Keyword(s):  
Theoretical Calculation ◽  
Aqueous Phase ◽  
Theoretical Study ◽  
Oxidation Mechanism ◽  
Organosulfur Compound

We report the formation of an important organosulfur compound HMS and its oxidation using theoretical calculation.

Experimental and theoretical study on the oxidation mechanism of dopamine in n-octyl pyridinium based ionic liquids–carbon paste modified electrodes

2013 ◽  
Vol 111 ◽  
pp. 846-854 ◽  
Author(s):  
Carlos Díaz ◽  
Camilo García ◽  
Patricio Iturriaga-Vásquez ◽  
Maria Jesús Aguirre ◽  
Juan Pablo Muena ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Theoretical Study ◽  
Oxidation Mechanism ◽  
Modified Electrodes ◽  
Carbon Paste

A theoretical study on the metabolic activation of paracetamol by cytochrome P-450: indications for a uniform oxidation mechanism

1989 ◽  
Vol 2 (1) ◽  
pp. 60-66 ◽  
Author(s):  
Luc Koymans ◽  
Joop H. Van Lenthe ◽  
Ronald Van de Straat ◽  
Gabrielle M. Donne-Op den Kelder ◽  
Nico P. E. Vermeulen
Keyword(s):  
Theoretical Study ◽  
Oxidation Mechanism ◽  
Metabolic Activation ◽  
Cytochrome P 450

Theoretical study of the catalytic oxidation mechanism of 5-hydroxymethylfurfural to 2,5-diformylfuran by PMo-containing Keggin heteropolyacid

2016 ◽  
Vol 6 (11) ◽  
pp. 3776-3787 ◽  
Author(s):  
Li-Ke Ren ◽  
Hua-Qing Yang ◽  
Chang-Wei Hu
Keyword(s):  
Catalytic Oxidation ◽  
Theoretical Study ◽  
Aerobic Oxidation ◽  
Oxidation Mechanism

The mechanism for the aerobic oxidation of 5-hydroxymethylfurfural (HMF) to 2,5-diformylfuran (DFF) catalysed by PMo-containing Keggin heteropolyacid (H3PMo12O40) has been systematically investigated at the M06/6-31++G(d,p), Lanl2dz level in dimethylsulfoxide.

Theoretical study of the oxidation mechanism of aromatic amines

1991 ◽  
pp. 1437-1443 ◽  
Author(s):  
Daniel Larumbe ◽  
Miquel Moreno ◽  
Iluminada Gallardo ◽  
Juan Bertrán ◽  
Claude P. Andrieux
Keyword(s):  
Aromatic Amines ◽  
Theoretical Study ◽  
Oxidation Mechanism

Theoretical study on COS oxidation mechanism

2020 ◽  
Vol 221 ◽  
pp. 311-325
Author(s):  
Tianshuang Li ◽  
Jie Li ◽  
Hongliang Zhang ◽  
Shuai Yang ◽  
Jingkun Wang ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Oxidation Mechanism

The CO oxidation mechanism on small Pd clusters. A theoretical study

2015 ◽  
Vol 21 (11) ◽  
Author(s):  
Julio César González-Torres ◽  
Virineya Bertin ◽  
Enrique Poulain ◽  
Oscar Olvera-Neria
Keyword(s):  
Co Oxidation ◽  
Theoretical Study ◽  
Oxidation Mechanism ◽  
Pd Clusters ◽  
Co Oxidation Mechanism
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