C–H Bond Activation of Methane via σ–d Interaction on the IrO2(110) Surface: Density Functional Theory Study

2012 ◽  
Vol 116 (10) ◽  
pp. 6367-6370 ◽  
Author(s):  
Chia-Ching Wang ◽  
Shih Syong Siao ◽  
Jyh-Chiang Jiang
Keyword(s):  
Density Functional Theory ◽  
Surface Density ◽  
Density Functional ◽  
Bond Activation ◽  
Density Functional Theory Study ◽  
Functional Theory

scholarly journals Magnetism of 3d transition metal monolayers on Pd(001) surface: density functional theory study

2005 ◽  
Vol 54 (12) ◽  
pp. 5849
Author(s):  
Zhao Xin-Xin ◽  
Tao Xiang-Ming ◽  
Chen Wen-Bin ◽  
Cai Jian-Qiu ◽  
Tan Ming-Qiu
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Surface Density ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Does a multiply bonded oxo ligand directly participate in B–H bond activation by a high-valent di-oxo-molybdenum(vi) complex? A density functional theory study

2015 ◽  
Vol 5 (6) ◽  
pp. 3259-3269 ◽  
Author(s):  
Liangfang Huang ◽  
Jiandi Wang ◽  
Xiaoqin Wei ◽  
Haiyan Wei
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Bond Activation ◽  
Organic Substrates ◽  
Density Functional Theory Study ◽  
Molybdenum Complex ◽  
Functional Theory ◽  
Multiply Bonded ◽  
High Valent ◽  
Oxo Ligand

The multiply bonded oxo ligand does not participate in the activation of the B–H bond with organic substrates of amides, amines, and nitriles by the high-valent oxo-molybdenum complex MoO2Cl2.

Adsorption of catechol on a wet silica surface: density functional theory study

2011 ◽  
Vol 130 (2-3) ◽  
pp. 333-339 ◽  
Author(s):  
Shabeer Ahmad Mian ◽  
Xingfa Gao ◽  
Shigeru Nagase ◽  
Joonkyung Jang
Keyword(s):  
Density Functional Theory ◽  
Surface Density ◽  
Density Functional ◽  
Silica Surface ◽  
Density Functional Theory Study ◽  
Functional Theory
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