scholarly journals Speciation in Aqueous MgSO4Fluids at High Pressures and High Temperatures from ab Initio Molecular Dynamics and Raman Spectroscopy

2010 ◽  
Vol 114 (47) ◽  
pp. 15565-15572 ◽  
Author(s):  
Sandro Jahn ◽  
Christian Schmidt
Keyword(s):  
Molecular Dynamics ◽  
Raman Spectroscopy ◽  
Ab Initio ◽  
High Temperatures ◽  
High Pressures ◽  
Ab Initio Molecular Dynamics

A prototypical ionic liquid explored by ab initio molecular dynamics and Raman spectroscopy

2013 ◽  
Vol 139 (14) ◽  
pp. 144309 ◽  
Author(s):  
E. Bodo ◽  
A. Sferrazza ◽  
R. Caminiti ◽  
S. Mangialardo ◽  
P. Postorino
Keyword(s):  
Molecular Dynamics ◽  
Raman Spectroscopy ◽  
Ionic Liquid ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics

scholarly journals Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C–H Region of DMSO as a Case Study

2015 ◽  
Vol 120 (8) ◽  
pp. 1429-1436 ◽  
Author(s):  
Sean A. Fischer ◽  
Tyler W. Ueltschi ◽  
Patrick Z. El-Khoury ◽  
Amanda L. Mifflin ◽  
Wayne P. Hess ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Raman Spectroscopy ◽  
Ab Initio ◽  
Normal Mode ◽  
Normal Mode Analysis ◽  
Ab Initio Molecular Dynamics ◽  
Mode Analysis ◽  
Infrared And Raman Spectroscopy
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