ChemInform Abstract: Stable Carbocations. Part 300. 13C NMR Spectroscopic and Density Functional Theory (DFT), ab initio, and IGLO Theoretical Study of Protonated Cycloalkylcarboxylic Acids (Carboxonium Ions) and Their Acyl Cations (Oxocarbenium Ions).

ChemInform ◽  
2010 ◽  
Vol 28 (2) ◽  
pp. no-no
Author(s):  
G. K. S. PRAKASH ◽  
G. RASUL ◽  
G. LIANG ◽  
G. A. OLAH
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
13C Nmr ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
Oxocarbenium Ions

A theoretical study of Si4H2 cluster with ab initio and density functional theory methods

2001 ◽  
Vol 114 (3) ◽  
pp. 1278-1285 ◽  
Author(s):  
Wen-Ning Wang ◽  
Hai-Rong Tang ◽  
Kang-Nian Fan ◽  
Suehiro Iwata
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory

Mechanistic insight into H2-mediated Ni surface diffusion and deposition to form branched Ni nanocrystals: a theoretical study

2020 ◽  
Vol 22 (41) ◽  
pp. 23869-23877
Author(s):  
Yan Li ◽  
Ning Liu ◽  
Chengna Dai ◽  
Ruinian Xu ◽  
Bin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio ◽  
Surface Diffusion ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Insight Into

Present work investigates the kinetic role of H2 during Ni surface diffusion and deposition to generate branched Ni nanostructures by employing density functional theory (DFT) calculations and ab initio molecule dynamic (AIMD) simulations.

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