Periodic density functional and tight-binding quantum chemical molecular dynamics study of surface hydroxyl groups on ZrO2(111)-supported Pt catalyst

2005 ◽  
Vol 244 (1-4) ◽  
pp. 644-647 ◽  
Author(s):  
Changho Jung ◽  
Michihisa Koyama ◽  
Momoji Kubo ◽  
Akira Imamura ◽  
Akira Miyamoto
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemical ◽  
Density Functional ◽  
Tight Binding ◽  
Pt Catalyst ◽  
Hydroxyl Groups ◽  
Surface Hydroxyl ◽  
Surface Hydroxyl Groups ◽  
Quantum Chemical Molecular Dynamics ◽  
Supported Pt Catalyst

123 Tribochemical Reaction Dynamics Simulation by SCF-Tight-Binding Quantum Chemical Molecular Dynamics

2009 ◽  
Vol 2009.22 (0) ◽  
pp. 696-697
Author(s):  
Momoji KUBO ◽  
Tasuku ONODERA ◽  
Kentaro HAYASHI ◽  
Tomomi SHIMAZAKI ◽  
Ai SUZUKI ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemical ◽  
Tight Binding ◽  
Reaction Dynamics ◽  
Dynamics Simulation ◽  
Tribochemical Reaction ◽  
Quantum Chemical Molecular Dynamics

Tight-binding quantum chemical molecular dynamics simulations for the elucidation of chemical reaction dynamics in SiC etching with SF6/O2 plasma

2016 ◽  
Vol 18 (11) ◽  
pp. 7808-7819 ◽  
Author(s):  
Hiroshi Ito ◽  
Takuya Kuwahara ◽  
Kentaro Kawaguchi ◽  
Yuji Higuchi ◽  
Nobuki Ozawa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chemical Reaction ◽  
Quantum Chemical ◽  
Tight Binding ◽  
Reaction Dynamics ◽  
Chemical Reaction Dynamics ◽  
Dynamics Simulations ◽  
Quantum Chemical Molecular Dynamics ◽  
O2 Plasma

Simulations based on tight-binding quantum chemical molecular dynamics are performed to elucidate SiC etching mechanisms and to study SiC surface reactions with SF5 radicals and O atoms.

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