Nonequilibrium Chemical Effects in Single-Molecule SERS Revealed by Ab Initio Molecular Dynamics Simulations

2017 ◽  
Vol 121 (6) ◽  
pp. 1344-1350 ◽  
Author(s):  
Sean A. Fischer ◽  
Edoardo Aprà ◽  
Niranjan Govind ◽  
Wayne P. Hess ◽  
Patrick Z. El-Khoury
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Single Molecule ◽  
Ab Initio Molecular Dynamics ◽  
Chemical Effects ◽  
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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