Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations

2017 ◽  
Vol 8 (14) ◽  
pp. 3409-3414 ◽  
Author(s):  
Martin Brehm ◽  
Martin Thomas
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Optical Activity ◽  
Bulk Phase ◽  
Ab Initio Molecular Dynamics ◽  
Raman Optical Activity ◽  
Dynamics Simulations

Voronoi dipole moments for the simulation of bulk phase vibrational spectra

2015 ◽  
Vol 17 (5) ◽  
pp. 3207-3213 ◽  
Author(s):  
Martin Thomas ◽  
Martin Brehm ◽  
Barbara Kirchner
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Electron Density ◽  
Vibrational Spectra ◽  
Dipole Moments ◽  
Voronoi Tessellation ◽  
Bulk Phase ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Voronoi tessellation of the electron density in ab initio molecular dynamics simulations is used to calculate vibrational spectra.

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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