HCl Dissociation in Methanol Clusters from Ab Initio Molecular Dynamics Simulations and Inner-Shell Photoelectron Spectroscopy

2014 ◽  
Vol 118 (34) ◽  
pp. 6900-6907 ◽  
Author(s):  
Mahmoud Abu-samha ◽  
Knut J. Børve
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Photoelectron Spectroscopy ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Solvent-Dependent Structure of the I3−Ion Derived from Photoelectron Spectroscopy and Ab Initio Molecular Dynamics Simulations

2015 ◽  
Vol 21 (10) ◽  
pp. 4049-4055 ◽  
Author(s):  
Naresh K. Jena ◽  
Ida Josefsson ◽  
Susanna K. Eriksson ◽  
Anders Hagfeldt ◽  
Hans Siegbahn ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Photoelectron Spectroscopy ◽  
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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