Structure of solid t‐butyl cyanide: A study by means of constant‐temperature, constant‐pressure, molecular‐dynamics simulations

1987 ◽  
Vol 87 (8) ◽  
pp. 4823-4828 ◽  
Author(s):  
Mauro Ferrario ◽  
Michael L. Klein ◽  
Ian R. McDonald
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Constant Temperature ◽  
Constant Pressure ◽  
Temperature Constant ◽  
Dynamics Simulations

Accurate and efficient integration for molecular dynamics simulations at constant temperature and pressure

2013 ◽  
Vol 139 (16) ◽  
pp. 164106 ◽  
Author(s):  
Ross A. Lippert ◽  
Cristian Predescu ◽  
Douglas J. Ierardi ◽  
Kenneth M. Mackenzie ◽  
Michael P. Eastwood ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Constant Temperature ◽  
Efficient Integration ◽  
Temperature And Pressure ◽  
Dynamics Simulations
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