scholarly journals Development of reactive force fields using ab initio molecular dynamics simulation minimally biased to experimental data

2017 ◽  
Vol 147 (16) ◽  
pp. 161719 ◽  
Author(s):  
Chen Chen ◽  
Christopher Arntsen ◽  
Gregory A. Voth
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Force Fields ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Reactive Force ◽  
Reactive Force Fields

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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