scholarly journals Solvent Effects on the Adsorption Geometry and Electronic Structure of Dye-Sensitized TiO2: A First-Principles Investigation

2012 ◽  
Vol 116 (9) ◽  
pp. 5932-5940 ◽  
Author(s):  
Edoardo Mosconi ◽  
Annabella Selloni ◽  
Filippo De Angelis
Keyword(s):  
Electronic Structure ◽  
Solvent Effects ◽  
First Principles ◽  
Dye Sensitized ◽  
Adsorption Geometry

First-Principles Modeling of the Adsorption Geometry and Electronic Structure of Ru(II) Dyes on Extended TiO2 Substrates for Dye-Sensitized Solar Cell Applications

2010 ◽  
Vol 114 (13) ◽  
pp. 6054-6061 ◽  
Author(s):  
Filippo De Angelis ◽  
Simona Fantacci ◽  
Annabella Selloni ◽  
Mohammad K. Nazeeruddin ◽  
Michael Grätzel
Keyword(s):  
Electronic Structure ◽  
Solar Cell ◽  
First Principles ◽  
Dye Sensitized Solar Cell ◽  
Dye Sensitized ◽  
Adsorption Geometry

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

First-principles study of (Ti5−xMgx)Si3 phases with the hexagonal D88 structure: Elastic properties and electronic structure

2012 ◽  
Vol 54 ◽  
pp. 287-292 ◽  
Author(s):  
Xiao-Jun Chen ◽  
Meng-Xue Zeng ◽  
Ren-Nian Wang ◽  
Zhou-Sheng Mo ◽  
Bi-Yu Tang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
First Principles ◽  
First Principles Study
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