Density Functional Theory Calculations of the Influence of Weak Hydrogen Bonding Interactions on the Raman Spectra of Thiourea in Aqueous Solution

2014 ◽  
Vol 30 (11) ◽  
pp. 1993-1999
Author(s):  
SU Ya-Qiong ◽  
◽  
WU De-Yin ◽  
TIAN Zhong-Qun
Keyword(s):  
Aqueous Solution ◽  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Raman Spectra ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Hydrogen Bonding Interactions ◽  
Weak Hydrogen Bonding

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.

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