Generation of initial trajectories for transition path sampling of chemical reactions with ab initio molecular dynamics

2007 ◽  
Vol 126 (2) ◽  
pp. 024110 ◽  
Author(s):  
Christopher N. Rowley ◽  
Tom K. Woo
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Chemical Reactions ◽  
Ab Initio Molecular Dynamics ◽  
Path Sampling ◽  
Transition Path ◽  
Transition Path Sampling

Mechanism of alkane dehydrogenation catalyzed by acidic zeolites: Ab initio transition path sampling

2009 ◽  
Vol 131 (21) ◽  
pp. 214508 ◽  
Author(s):  
Tomáš Bučko ◽  
Lubomir Benco ◽  
Orest Dubay ◽  
Christoph Dellago ◽  
Jürgen Hafner
Keyword(s):  
Ab Initio ◽  
Path Sampling ◽  
Transition Path ◽  
Transition Path Sampling ◽  
Alkane Dehydrogenation ◽  
Acidic Zeolites
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