Effect of Ti modification on Structural, Electronic and Electrochemical properties of Li 2 FeSiO 4 —A DFT study using FPLAPW approach

2017 ◽  
Vol 236 ◽  
pp. 288-296 ◽  
Author(s):  
Shamik Chakrabarti ◽  
Awalendra K. Thakur ◽  
K. Biswas
Keyword(s):  
Electrochemical Properties ◽  
Dft Study

scholarly journals A DFT study of structure and electrochemical properties of diiron-hydrogenase models with benzenedithiolato and benzenediselenato ligands

2020 ◽  
Vol 44 (3) ◽  
pp. 932-941 ◽  
Author(s):  
Mihajlo Etinski ◽  
Ivana M. Stanković ◽  
Rakesh C. Puthenkalathil ◽  
Bernd Ensing
Keyword(s):  
Electrochemical Properties ◽  
Dft Study ◽  
Chalcogen Atom ◽  
Proton Affinities

The chalcogen atom substitution in the Fe2(bdt)(CO)6 complex results in higher and lower proton affinities of iron and chalcogen atoms, respectively.

Comparing spectroscopic and electrochemical properties of complexes of type Cp’M(η3-C3H5)(CO)2 (Cp’ = Cp, Ind, Flu): A complementary experimental and DFT study

2015 ◽  
Vol 792 ◽  
pp. 154-166 ◽  
Author(s):  
Isabel S. Gonçalves ◽  
Luís F. Veiros ◽  
Carla A. Gamelas ◽  
Clara Cabrita ◽  
Maria José Calhorda ◽  
...  
Keyword(s):  
Electrochemical Properties ◽  
Dft Study

Acid–base behavior, electrochemical properties and DFT study of redox non-innocent phenol–imidazole ligands and their Cu complexes

Polyhedron ◽  
2015 ◽  
Vol 99 ◽  
pp. 34-46 ◽  
Author(s):  
Arfa Parween ◽  
Tarun Kanti Mandal ◽  
Régis Guillot ◽  
Subhendu Naskar
Keyword(s):  
Electrochemical Properties ◽  
Dft Study ◽  
Acid Base ◽  
Cu Complexes ◽  
Imidazole Ligands

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

Highly Luminescent 4-Pyridyl-Extended Dithieno[3,2-b:2′,3′-d]phospholes

2020 ◽  
Author(s):  
Thomas Baumgartner ◽  
Paul Demay-Drouhard
Keyword(s):  
Electrochemical Properties ◽  
Quantum Yields

The unexpectedly challenging synthesis of 4-pyridyl-extended dithienophospholes is reported. The optical and electrochemical properties of the phosphoryl-bridged species were studied experimentally and computationally, and their properties compared to their non-<i>P</i>-bridged congeners. The 4-pyridyl-extended dithieno-phospholes display quantitative luminescence quantum yields in solution.<br><br>

Highly Luminescent 4-Pyridyl-Extended Dithieno[3,2-b:2′,3′-d]phospholes

2020 ◽  
Author(s):  
Thomas Baumgartner ◽  
Paul Demay-Drouhard
Keyword(s):  
Electrochemical Properties ◽  
Quantum Yields

The unexpectedly challenging synthesis of 4-pyridyl-extended dithienophospholes is reported. The optical and electrochemical properties of the phosphoryl-bridged species were studied experimentally and computationally, and their properties compared to their non-<i>P</i>-bridged congeners. The 4-pyridyl-extended dithieno-phospholes display quantitative luminescence quantum yields in solution.<br><br>

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