CHIH-DFT study of the electronic properties and chemical reactivity of quercetin

2005 ◽  
Vol 716 (1-3) ◽  
pp. 67-72 ◽  
Author(s):  
Ana María Mendoza-Wilson ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Electronic Properties ◽  
Chemical Reactivity ◽  
Dft Study

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study

scholarly journals A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure-Induced Phase Transitions

2014 ◽  
Vol 97 (12) ◽  
pp. 4011-4018 ◽  
Author(s):  
Felipe A. La Porta ◽  
Lourdes Gracia ◽  
Juan Andrés ◽  
Júlio R. Sambrano ◽  
Jose A. Varela ◽  
...  
Keyword(s):  
Phase Transitions ◽  
Electronic Properties ◽  
Dft Study ◽  
Structural And Electronic Properties

STRUCTURE, STABILITY, AND ELECTRONIC PROPERTIES OF LARGE FULLERENES

1993 ◽  
Vol 07 (26) ◽  
pp. 4305-4329 ◽  
Author(s):  
C.Z. WANG ◽  
B.L. ZHANG ◽  
K.M. HO ◽  
X.Q. WANG
Keyword(s):  
Total Energy ◽  
Electronic Properties ◽  
Ground State ◽  
Relative Stability ◽  
Chemical Reactivity ◽  
Structure Stability ◽  
Quantum Mechanical ◽  
Efficient Scheme ◽  
Ground State Structures ◽  
Fullerene Clusters

The recent development in understanding the structures, relative stability, and electronic properties of large fullerenes is reviewed. We describe an efficient scheme to generate the ground-state networks for fullerene clusters. Combining this scheme with quantum-mechanical total-energy calculations, the ground-state structures of fullerenes ranging from C 20 to C 100 have been studied. Fullerenes of sizes 60, 70, and 84 are found to be energetically more stable than their neighbors. In addition to the energies, the fragmentation stability and the chemical reactivity of the clusters are shown to be important in determining the abundance of fullerene isomers.

A Spectroscopic and DFT Study of the Electronic Properties of Carbazole-Based D–A Type Copolymers

2012 ◽  
Vol 116 (40) ◽  
pp. 21255-21266 ◽  
Author(s):  
Matthew E. Reish ◽  
Sanghun Nam ◽  
Wonho Lee ◽  
Han Young Woo ◽  
Keith C. Gordon
Keyword(s):  
Electronic Properties ◽  
Dft Study

Energetic and electronic properties of NH3, NO2 and SO2 interacting with GaN nanotube: a DFT study

2021 ◽  
Vol 27 (8) ◽  
Author(s):  
Andrew A. J. Anchieta da Silva ◽  
Caio Vinícius Caetano ◽  
Silvete Guerini
Keyword(s):  
Electronic Properties ◽  
Dft Study

Structural and electronic properties of in-plane phase engineered WSe2: A DFT study

2018 ◽  
Author(s):  
Ankush Bharti ◽  
Pooja Kapoor ◽  
Munish Sharma ◽  
Raman Sharma ◽  
P. K. Ahluwalia
Keyword(s):  
Electronic Properties ◽  
Dft Study ◽  
Structural And Electronic Properties
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