Density functional study of roles of porphyrin ring in electronic structures of heme

2009 ◽  
Vol 109 (15) ◽  
pp. 3583-3591 ◽  
Author(s):  
Yu Takano ◽  
Haruki Nakamura
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Functional Study ◽  
Porphyrin Ring ◽  
Density Functional Study

scholarly journals Na-ion diffusion in a NASICON-type solid electrolyte: a density functional study

2016 ◽  
Vol 18 (39) ◽  
pp. 27226-27231 ◽  
Author(s):  
Kieu My Bui ◽  
Van An Dinh ◽  
Susumu Okada ◽  
Takahisa Ohno
Keyword(s):  
Density Functional Theory ◽  
Solid Electrolyte ◽  
Electronic Structures ◽  
Density Functional ◽  
Diffusion Mechanism ◽  
Functional Study ◽  
Ion Diffusion ◽  
Functional Theory ◽  
Density Functional Study ◽  
Nasicon Type

Based on density functional theory, we have systematically studied the crystal and electronic structures, and the diffusion mechanism of the NASICON-type solid electrolyte Na3Zr2Si2PO12.

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