Ab initio molecular dynamics with enhanced sampling for surface reaction kinetics at finite temperatures: CH2⇌ CH + H on Ni(111) as a case study

2015 ◽  
Vol 143 (23) ◽  
pp. 234706 ◽  
Author(s):  
Geng Sun ◽  
Hong Jiang
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Reaction Kinetics ◽  
Surface Reaction ◽  
Ab Initio Molecular Dynamics ◽  
Enhanced Sampling ◽  
Surface Reaction Kinetics

Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis

2021 ◽  
Author(s):  
GiovanniMaria Piccini ◽  
Mal-Soon Lee ◽  
Simuck F. Yuk ◽  
Difan Zhang ◽  
Gregory Collinge ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Heterogeneous Catalysis ◽  
Ab Initio ◽  
Finite Temperature ◽  
Temperature Effects ◽  
Ab Initio Molecular Dynamics ◽  
Sampling Techniques ◽  
Enhanced Sampling ◽  
Catalytic Systems ◽  
Dynamics Simulations

Ab initio molecular dynamics simulations combined with enhanced sampling techniques are becoming widespread methods to investigate chemical phenomena in catalytic systems. These techniques automatically include finite temperature effects, anharmonicity, and...

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