Ab Initio Molecular Dynamics Simulation of the Dissociation of Ethanol on a Nickel Cluster: Understanding the Initial Stage of Metal-Catalyzed Growth of Carbon Nanotubes

2013 ◽  
Vol 117 (19) ◽  
pp. 9983-9990 ◽  
Author(s):  
Tomoya Oguri ◽  
Kohei Shimamura ◽  
Yasushi Shibuta ◽  
Fuyuki Shimojo ◽  
Shu Yamaguchi
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Initial Stage ◽  
Metal Catalyzed ◽  
Nickel Cluster

scholarly journals Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states

2003 ◽  
Vol 118 (8) ◽  
pp. 3639-3645 ◽  
Author(s):  
Markus Kreitmeir ◽  
Helmut Bertagnolli ◽  
Jens Jørgen Mortensen ◽  
Michele Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Hydrogen Fluoride ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics
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