Development and Applications of Multi-Scale, Multi-Physics Simulators Based on Ultra-Accelerated Quantum Chemical Molecular Dynamics for Battery Technologies

2013 ◽  
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemical ◽  
Multi Scale ◽  
Quantum Chemical Molecular Dynamics

Quantum Chemical Molecular Dynamics Study of the Water–Gas Shift Reaction on a Pd/MgO(100) Catalyst Surface

2013 ◽  
Vol 117 (10) ◽  
pp. 5051-5066 ◽  
Author(s):  
Farouq Ahmed ◽  
Ryuji Miura ◽  
Nozomu Hatakeyama ◽  
Hiromitsu Takaba ◽  
Akira Miyamoto ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemical ◽  
Catalyst Surface ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Shift Reaction ◽  
Water Gas ◽  
Quantum Chemical Molecular Dynamics

Quantum Chemical Molecular Dynamics Simulation of the Plasma Etching Processes

2003 ◽  
Vol 42 (Part 1, No. 4B) ◽  
pp. 1859-1864 ◽  
Author(s):  
Katsumi Sasata ◽  
Toshiyuki Yokosuka ◽  
Hitoshi Kurokawa ◽  
Seiichi Takami ◽  
Momoji Kubo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Plasma Etching ◽  
Quantum Chemical ◽  
Dynamics Simulation ◽  
Quantum Chemical Molecular Dynamics
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