Argon-matrix-isolation Raman spectra and density functional study of 1,3-butadiene conformers

1999 ◽  
Vol 102 (1-6) ◽  
pp. 196-206 ◽  
Author(s):  
Cheol Ho Choi ◽  
Miklos Kertesz ◽  
Sergey Dobrin ◽  
Josef Michl
Keyword(s):  
Raman Spectra ◽  
Density Functional ◽  
Matrix Isolation ◽  
Functional Study ◽  
Argon Matrix ◽  
Density Functional Study

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.

Reactions of titanium oxides with water molecules. A matrix isolation FTIR and density functional study

2001 ◽  
Vol 343 (1-2) ◽  
pp. 178-184 ◽  
Author(s):  
Limin Shao ◽  
Luning Zhang ◽  
Mohua Chen ◽  
Hao Lu ◽  
Mingfei Zhou
Keyword(s):  
Density Functional ◽  
Matrix Isolation ◽  
Functional Study ◽  
Water Molecules ◽  
Titanium Oxides ◽  
Density Functional Study
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