Ab Initio and Experimental Study of Vibrational Properties of TlFeS2 and TlFeSe2 Crystals

2021 ◽  
Author(s):  
Z. A. Jahangirli ◽  
R. G. Veliyev ◽  
I. A. Mamedova ◽  
Z. I. Badalova ◽  
D. A. Mamedov ◽  
...  
Keyword(s):  
Experimental Study ◽  
Ab Initio ◽  
Vibrational Properties

Ab Initio and Experimental Study of Electronic, Optical, and Vibrational Properties of CdGa2Te4

2020 ◽  
Vol 62 (8) ◽  
pp. 1426-1433
Author(s):  
Z. A. Jahangirli ◽  
T. G. Kerimova ◽  
I. A. Mamedova ◽  
S. A. Nabieva ◽  
N. A. Abdullaev
Keyword(s):  
Experimental Study ◽  
Ab Initio ◽  
Vibrational Properties

Ab initio and experimental study on thermally degradable polycarbonates: Effect of structure on reactivity

2002 ◽  
Vol 91 (3) ◽  
pp. 363-368 ◽  
Author(s):  
V. Van Speybroeck ◽  
M. Waroquier ◽  
Y. Martelé ◽  
E. Schacht
Keyword(s):  
Experimental Study ◽  
Ab Initio ◽  
Effect Of Structure

Ab initio calculations of structural, electronic and vibrational properties of BaTiO3 and SrTiO3 perovskite crystals with oxygen vacancies

2020 ◽  
Vol 46 (12) ◽  
pp. 1185-1195
Author(s):  
L. L. Rusevich ◽  
E. A. Kotomin ◽  
G. Zvejnieks ◽  
A. I. Popov
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Oxygen Vacancies ◽  
Vibrational Properties

Ab-initio vibrational properties of SiGe alloys

2008 ◽  
Vol 517 (1) ◽  
pp. 395-397 ◽  
Author(s):  
V.J.B. Torres ◽  
J. Coutinho ◽  
P.R. Briddon ◽  
M. Barroso
Keyword(s):  
Ab Initio ◽  
Vibrational Properties

Ab initio investigation of the electronic and vibrational properties for the (CaLi)+ ionic molecule

2016 ◽  
Vol 114 (10) ◽  
pp. 1568-1582 ◽  
Author(s):  
Héla Habli ◽  
Leila Mejrissi ◽  
Houcine Ghalla ◽  
Saud Jamil Yaghmour ◽  
Brahim Oujia ◽  
...  
Keyword(s):  
Ab Initio ◽  
Vibrational Properties

The equilibrium morphology of WC particles – A combined ab initio and experimental study

2011 ◽  
Vol 59 (9) ◽  
pp. 3748-3757 ◽  
Author(s):  
Yang Zhong ◽  
Hong Zhu ◽  
Leon L. Shaw ◽  
R. Ramprasad
Keyword(s):  
Experimental Study ◽  
Ab Initio ◽  
Equilibrium Morphology

N2 positively charged defects in diamond. A quantum mechanical investigation of the structural, electronic, EPR and vibrational properties

2020 ◽  
Vol 8 (15) ◽  
pp. 5239-5247 ◽  
Author(s):  
Giulio Di Palma ◽  
Francesco Silvio Gentile ◽  
Valentina Lacivita ◽  
William C. Mackrodt ◽  
Mauro Causà ◽  
...  
Keyword(s):  
Ab Initio ◽  
Quantum Mechanical ◽  
Vibrational Properties ◽  
Quantum Mechanical Calculations ◽  
Mechanical Investigation ◽  
Crystal Code ◽  
Charged Defects ◽  
Positively Charged ◽  
Vibrational Characterization

Structural, EPR and vibrational characterization of the N2, N+2 and N++2 defects in diamond from ab initio quantum-mechanical calculations with the CRYSTAL code.

Metal defects in HKUST-1 MOF revealed by vibrational spectroscopy: a combined quantum mechanical and experimental study

2020 ◽  
Vol 8 (21) ◽  
pp. 10796-10812 ◽  
Author(s):  
Francesco Silvio Gentile ◽  
Marianna Pannico ◽  
Mauro Causà ◽  
Giuseppe Mensitieri ◽  
Giulio Di Palma ◽  
...  
Keyword(s):  
Experimental Study ◽  
Theoretical Analysis ◽  
Ab Initio ◽  
Raman Spectra ◽  
Vibrational Spectroscopy ◽  
Vibrational Spectra ◽  
Quantum Mechanical

This paper reports an interpretation of the FTIR and Raman spectra of the HKUST-1 MOF in light of an ab initio theoretical analysis of the vibrational spectra of the framework.

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