Ab initio/DFT calculations of butyl ammonium salt of O,O′-dibornyl dithiophosphate

2014 ◽  
Vol 129 ◽  
pp. 421-428 ◽  
Author(s):  
H.H. Kart ◽  
S. Özdemir Kart ◽  
M. Karakuş ◽  
M. Kurt
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Ammonium Salt ◽  
Ab Initio Dft

An approach to the structure and vibrational analysis of cis- and trans-3-chlorostyrene through IR/Raman and INS spectroscopies and theoretical ab initio/DFT calculations

2004 ◽  
Vol 6 (6) ◽  
pp. 1133-1143 ◽  
Author(s):  
J. M. Granadino-Roldán ◽  
M. Fernández-Gómez ◽  
A. Navarro ◽  
T. Peña Ruiz ◽  
U. A. Jayasooriya
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Vibrational Analysis ◽  
Cis And Trans ◽  
Ab Initio Dft

Defect Formation Energy in Spinel LiNi0.5Mn1.5O4-δ Using Ab Initio DFT Calculations

2015 ◽  
Vol 119 (17) ◽  
pp. 9117-9124 ◽  
Author(s):  
Hiromasa Shiiba ◽  
Nobuyuki Zettsu ◽  
Masanobu Nakayama ◽  
Shuji Oishi ◽  
Katsuya Teshima
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Formation Energy ◽  
Defect Formation ◽  
Defect Formation Energy ◽  
Ab Initio Dft

Vibrational spectra and ab initio dft calculations of 3,3′-and 4,4′-dimethyl substituted 2,2′-bithiophene.

1999 ◽  
Vol 101 (1-3) ◽  
pp. 590-591 ◽  
Author(s):  
V. Hernández ◽  
J. Casado ◽  
L. Favaretto ◽  
G. Distefano ◽  
J.T. López Navarrete
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Ab Initio Dft
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