Ab initio and DFT calculations for the structure and vibrational spectra of cyclopentene and its isotopomers

2007 ◽  
Vol 830 (1-3) ◽  
pp. 46-57 ◽  
Author(s):  
Abdulaziz A. Al-Saadi ◽  
Jaan Laane
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Ab Initio And Dft

Vibrational spectra, normal modes, ab initio and DFT calculations for 6-Chloro- and 7-Chloro-4-bromomethylcoumarins

2010 ◽  
Vol 77 (2) ◽  
pp. 351-358 ◽  
Author(s):  
J. Tonannavar ◽  
Jayashree Yenagi ◽  
Veenasangeeta Sortur ◽  
V.B. Jadhav ◽  
M.V. Kulkarni
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Normal Modes ◽  
Ab Initio And Dft

Ab initio and DFT calculations of the structure and vibrational spectra of trigonelline

2002 ◽  
Vol 614 (1-3) ◽  
pp. 97-108 ◽  
Author(s):  
M Szafran ◽  
J Koput ◽  
Z Dega-Szafran ◽  
M Pankowski
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Ab Initio And Dft

The molecular structure of using gas-phase electron diffraction and ab initio and DFT calculations

2007 ◽  
Vol 692 (5) ◽  
pp. 1161-1167 ◽  
Author(s):  
Derek A. Wann ◽  
Sarah L. Hinchley ◽  
Heather E. Robertson ◽  
Matthew D. Francis ◽  
John F. Nixon ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Dft Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Gas Phase Electron Diffraction ◽  
Ab Initio And Dft

Heats of formation of cyano derivatives from ab initio and DFT calculations

2010 ◽  
Vol 955 (1-3) ◽  
pp. 42-46 ◽  
Author(s):  
Yubo Li ◽  
Wenfeng Zhou ◽  
Jiaheng Zhang ◽  
Runhua Lu ◽  
Haixiang Gao ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Heats Of Formation ◽  
Ab Initio And Dft

An ab initio and DFT study of structure and vibrational spectra of γ form of Oleic acid: Comparison to experimental data

2010 ◽  
Vol 163 (2) ◽  
pp. 207-217 ◽  
Author(s):  
Soni Mishra ◽  
Deepika Chaturvedi ◽  
Naresh Kumar ◽  
Poonam Tandon ◽  
H.W. Siesler
Keyword(s):  
Experimental Data ◽  
Oleic Acid ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Dft Study ◽  
Acid Comparison ◽  
Ab Initio And Dft
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