scholarly journals Quantum Chemical Molecular Dynamics Simulations of Dynamic Fullerene Self-Assembly in Benzene Combustion

ACS Nano ◽  
2009 ◽  
Vol 4 (1) ◽  
pp. 583-583
Author(s):  
Biswajit Saha ◽  
Sho Shindo ◽  
Stephan Irle ◽  
Keiji Morokuma
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
Quantum Chemical ◽  
Dynamics Simulations ◽  
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.

scholarly journals Structural transformations of graphene exposed to nitrogen plasma: quantum chemical molecular dynamics simulations

2019 ◽  
Vol 21 (23) ◽  
pp. 12112-12120
Author(s):  
Seokjin Moon ◽  
Yuh Hijikata ◽  
Stephan Irle
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Chemical ◽  
Structural Transformations ◽  
Nitrogen Plasma ◽  
Dynamics Simulations ◽  
Quantum Chemical Molecular Dynamics

Non-equilbrium quantum chemical molecular dynamics simulations of graphene nitrogenation in plasma reveal the importance of cooperative nitrogen rearrangements.

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