Vibrational modes of methane in the structure H clathrate hydrate from ab initio molecular dynamics simulation

2012 ◽  
Vol 137 (14) ◽  
pp. 144306 ◽  
Author(s):  
Masaki Hiratsuka ◽  
Ryo Ohmura ◽  
Amadeu K. Sum ◽  
Kenji Yasuoka
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Clathrate Hydrate ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Vibrational Modes

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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