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
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Thermodynamic Properties ◽  
Dft Study

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

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Ana María Fernández ◽  
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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

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Author(s):  
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Keyword(s):  
Optical Properties ◽  
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Dft Calculations ◽  
Rare Earths ◽  
Magnetic Moment ◽  
Nonlinear Optical ◽  
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Dynamic Polarizability ◽  
Td Dft ◽  
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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.

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 ◽  
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Keyword(s):  
Thermodynamic Properties ◽  
Vibrational Analysis ◽  
Dft Study

scholarly journals Structural, Elastic and Thermodynamic Properties of ScP Compound: DFT Study

2021 ◽  
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