DFT Calculation of Clusters of Ba and O atoms and the Raman spectra of Barium Peroxide

2010 ◽  
Author(s):  
Ahmad Nazrul Rosli ◽  
Noriza Ahmad Zabidi ◽  
Christopher G. Jesudason ◽  
Hasan Abu Kassim ◽  
Keshav N. Shrivastava ◽  
...  
Keyword(s):  
Raman Spectra ◽  
Dft Calculation ◽  
Barium Peroxide

Structure of 2,3-dicarboxy-1-methylpyridinium chloride studied by X-ray diffraction, DFT calculation, NMR, FTIR and Raman spectra

2012 ◽  
Vol 1018 ◽  
pp. 21-27 ◽  
Author(s):  
P. Barczyński ◽  
M. Szafran ◽  
M. Ratajczak-Sitarz ◽  
Ł. Nowaczyk ◽  
Z. Dega-Szafran ◽  
...  
Keyword(s):  
Raman Spectra ◽  
Dft Calculation ◽  
X Ray Diffraction ◽  
X Ray

scholarly journals DFT calculation of the potential energy landscape topology and Raman spectra of type I CH4and CO2hydrates

2015 ◽  
Vol 17 (10) ◽  
pp. 6963-6975 ◽  
Author(s):  
Ángel Vidal-Vidal ◽  
Martín Pérez-Rodríguez ◽  
Jean-Philippe Torré ◽  
Manuel M. Piñeiro
Keyword(s):  
Carbon Dioxide ◽  
Potential Energy ◽  
Dft Calculations ◽  
Raman Spectra ◽  
Dft Calculation ◽  
Energy Landscape ◽  
Type I ◽  
Potential Energy Landscape ◽  
P Type

Type I methane and carbon dioxide hydrates analyzed using DFT calculations: Raman spectra and potential energy landscape.

Improved DFT calculation of Raman spectra of silicates

2011 ◽  
Vol 56 (2) ◽  
pp. 265-272 ◽  
Author(s):  
Daniel M. Többens ◽  
Volker Kahlenberg
Keyword(s):  
Raman Spectra ◽  
Dft Calculation

Raman spectra of alkyl-substituted azaoxa[8]circulenes: DFT calculation and experiment

2013 ◽  
Vol 114 (4) ◽  
pp. 509-521 ◽  
Author(s):  
V. A. Minaeva ◽  
B. F. Minaev ◽  
G. V. Baryshnikov ◽  
M. Pittelkow
Keyword(s):  
Raman Spectra ◽  
Dft Calculation

High pressure Raman spectra and DFT calculation of glyphosate

2020 ◽  
Vol 242 ◽  
pp. 118745 ◽  
Author(s):  
Rocicler O. Holanda ◽  
Cristiano B. da Silva ◽  
Daniel L.M. Vasconcelos ◽  
Paulo T.C. Freire
Keyword(s):  
High Pressure ◽  
Raman Spectra ◽  
Dft Calculation

Single Crystal Raman Spectra of the Phase Transition in KTCNQ

1982 ◽  
Vol 85 (1) ◽  
pp. 297-303 ◽  
Author(s):  
A. D. Bandrauk ◽  
K. D. Truong ◽  
S. Jandl
Keyword(s):  
Phase Transition ◽  
Single Crystal ◽  
Raman Spectra
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