scholarly journals Thermal transport and microscopic dynamics in filled skutterudite YbFe4Sb12 studied by ab initio molecular dynamics simulation

2018 ◽  
Vol 67 (1) ◽  
pp. 016301
Author(s):  
Wang Yan-Cheng ◽  
Qiu Wu-Jie ◽  
Yang Hong-Liang ◽  
Xi Li-Li ◽  
Yang Jiong ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Thermal Transport ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Filled Skutterudite ◽  
Microscopic Dynamics

scholarly journals Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states

2003 ◽  
Vol 118 (8) ◽  
pp. 3639-3645 ◽  
Author(s):  
Markus Kreitmeir ◽  
Helmut Bertagnolli ◽  
Jens Jørgen Mortensen ◽  
Michele Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Hydrogen Fluoride ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics
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