Ab Initio Molecular Dynamics Simulations of Elimination Reactions in Water Solution:  Exploring the Borderline Region between the E1cb and E2 Reaction Mechanisms

2006 ◽  
Vol 110 (22) ◽  
pp. 11014-11019 ◽  
Author(s):  
Filippo De Angelis ◽  
Francesco Tarantelli ◽  
Sergio Alunni
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Reaction Mechanisms ◽  
Water Solution ◽  
Ab Initio Molecular Dynamics ◽  
Elimination Reactions ◽  
Dynamics Simulations

Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

2000 ◽  
Vol 98 (11) ◽  
pp. 701-707
Author(s):  
Alessandro Sergi, Mauro Ferrario, Francesco Bu
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

The Nature of [PdCl2(C2H4)(H2O)] as an Active Species in the Wacker Process: New Insights from Ab Initio Molecular Dynamics Simulations

2012 ◽  
Vol 18 (18) ◽  
pp. 5612-5619 ◽  
Author(s):  
Gábor Kovács ◽  
András Stirling ◽  
Agustí Lledós ◽  
Gregori Ujaque
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Active Species ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
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