scholarly journals Thermodynamic stability of magnetic states of monovacancy in graphene revealed by ab initio molecular dynamics simulations

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Fei Gao ◽  
Shiwu Gao
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Thermodynamic Stability ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations ◽  
Magnetic States

Ab Initio Molecular Dynamics Simulations of an Excited State of X-(H2O)3(X = Cl, I) Complex

2005 ◽  
Vol 109 (42) ◽  
pp. 9419-9423 ◽  
Author(s):  
M. Kołaski ◽  
Han Myoung Lee ◽  
Chaeho Pak ◽  
M. Dupuis ◽  
Kwang S. Kim
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
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