Vibrational analysis and thermodynamic properties of C120 nanotorus: a DFT study

2011 ◽  
Vol 13 (12) ◽  
pp. 6649-6659 ◽  
Author(s):  
Ernesto López-Chávez ◽  
Armando Cruz-Torres ◽  
Fray de Landa Castillo-Alvarado ◽  
Jaime Ortíz-López ◽  
Yésica A. Peña-Castañeda ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Vibrational Analysis ◽  
Dft Study

scholarly journals Periodic DFT Study of the Thermodynamic Properties and Stability of Schoepite and Metaschoepite Mineral Phases

2018 ◽  
Vol 3 (1) ◽  
pp. 17-28 ◽  
Author(s):  
Francisco Colmenero ◽  
Ana María Fernández ◽  
Joaquín Cobos ◽  
Vicente Timón
Keyword(s):  
Thermodynamic Properties ◽  
Dft Study ◽  
Mineral Phases ◽  
Periodic Dft

Optical and nonlinear optical properties of Ln(Tp)2, where Ln = La,…,Lu and Tp = tris(pyrazolyl)borate: a DFT+TD-DFT study

2019 ◽  
Vol 43 (36) ◽  
pp. 14377-14389 ◽  
Author(s):  
Douniazed Hannachi ◽  
Mohamed Fahim Haroun ◽  
Ahlem Khireddine ◽  
Henry Chermette
Keyword(s):  
Optical Properties ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Rare Earths ◽  
Magnetic Moment ◽  
Nonlinear Optical ◽  
Dft Study ◽  
Dynamic Polarizability ◽  
Td Dft ◽  
Borate Complexes

DFT calculations of electronic, structural, thermodynamic properties, magnetic moment, static and dynamic polarizability and hyperpolarizability of Ln(Tp)2 (Ln = rare earths, Tp = ring-unsubstituted tris(pyrazolyl)borate) complexes.

DFT study of dimethylaluminum azide clusters: Structures, energies, frequencies and thermodynamic properties

2010 ◽  
Vol 22 (11) ◽  
pp. 1245-1249 ◽  
Author(s):  
Qi-Ying Xia ◽  
He-Ming Xiao ◽  
Xue-Hai Ju ◽  
Xue-Dong Gong
Keyword(s):  
Thermodynamic Properties ◽  
Dft Study

Theoretical, ab initio and DFT, study of the structure and vibrational analysis of Raman, IR and INS spectra of (CH3)3SiNCO

2006 ◽  
Vol 330 (1-2) ◽  
pp. 26-42 ◽  
Author(s):  
M.P. Fernández-Liencres ◽  
A. Navarro ◽  
A. Ben Altabef ◽  
J.J. López-González ◽  
M. Fernández-Gómez ◽  
...  
Keyword(s):  
Ab Initio ◽  
Vibrational Analysis ◽  
Dft Study ◽  
Ab Initio And Dft
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