The Effect of Intermolecular Dipole−Dipole Interaction on Raman Spectra of Polyconjugated Molecules:  Density Functional Theory Simulations and Mathematical Models

2008 ◽  
Vol 112 (6) ◽  
pp. 1619-1625 ◽  
Author(s):  
Alberto Milani ◽  
Mirella Del Zoppo ◽  
Matteo Tommasini ◽  
Giuseppe Zerbi
Keyword(s):  
Density Functional Theory ◽  
Mathematical Models ◽  
Raman Spectra ◽  
Density Functional ◽  
Dipole Interaction ◽  
Functional Theory

Density functional study of the phase stability and Raman spectra of Yb2O3, Yb2SiO5 and Yb2Si2O7 under pressure

2018 ◽  
Vol 20 (24) ◽  
pp. 16518-16527 ◽  
Author(s):  
Takafumi Ogawa ◽  
Noriko Otani ◽  
Taishi Yokoi ◽  
Craig A. J. Fisher ◽  
Akihide Kuwabara ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrostatic Pressure ◽  
Raman Spectra ◽  
Phase Stability ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Study ◽  
Functional Theory ◽  
Density Functional Study

The phase stability and Raman spectra of Yb2O3, Yb2SiO5 and Yb2Si2O7 under hydrostatic pressure are investigated using density functional theory calculations.

Time-dependent density functional theory simulation of hyper-Raman spectra

2005 ◽  
Vol 106 (3) ◽  
pp. 599-608 ◽  
Author(s):  
Olivier Quinet ◽  
Benoît Champagne ◽  
Stan J. A. Van Gisbergen
Keyword(s):  
Density Functional Theory ◽  
Raman Spectra ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density
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