scholarly journals Real-World Predictions from Ab Initio Molecular Dynamics Simulations

2011 ◽  
pp. 109-153 ◽  
Author(s):  
Barbara Kirchner ◽  
Philipp J. di Dio ◽  
Jürg Hutter
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Real World ◽  
Ab Initio Molecular Dynamics ◽  
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

Ab Initio Molecular Dynamics Simulations of an Excited State of X-(H2O)3(X = Cl, I) Complex

2005 ◽  
Vol 109 (42) ◽  
pp. 9419-9423 ◽  
Author(s):  
M. Kołaski ◽  
Han Myoung Lee ◽  
Chaeho Pak ◽  
M. Dupuis ◽  
Kwang S. Kim
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
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