Linear Hydrocarbons Adsorbed in the Acid Zeolite Gmelinite at 700 K ab Initio Molecular Dynamics Simulation of Hexane and Hexene

2002 ◽  
Vol 205 (1) ◽  
pp. 147-156 ◽  
Author(s):  
L. Benco ◽  
T. Demuth ◽  
J. Hafner ◽  
F. Hutschka ◽  
H. Toulhoat
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Dynamics Simulation ◽  
Ab Initio Molecular 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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