Matrix isolation and theoretical studies of ONNO: Assignment of a new combination band and density functional calculations

1997 ◽  
Vol 216 (1-2) ◽  
pp. 81-89 ◽  
Author(s):  
John F. Canty ◽  
Earle G. Stone ◽  
Stephan B.H. Bach ◽  
David W. Ball
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Matrix Isolation ◽  
New Combination ◽  
Theoretical Studies ◽  
Combination Band

Theoretical studies of heteroatom-doping in TiO2 to enhance the electron injection in dye-sensitized solar cells

RSC Advances ◽  
2015 ◽  
Vol 5 (97) ◽  
pp. 79868-79873 ◽  
Author(s):  
Li Hao ◽  
Fu-Quan Bai ◽  
Chui-Peng Kong ◽  
Shamsa Bibi ◽  
Hong-Xing Zhang
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Theoretical Studies ◽  
Heteroatom Doping ◽  
Dye Sensitized ◽  
Sensitized Solar Cells ◽  
Transfer Properties

Density functional calculations have been explored to analyze the structural, electronic and charge transfer properties of a doped TiO2 substrate and catechol–TiO2 interfaces for dye-sensitized solar cells.

scholarly journals Combined FTIR Matrix Isolation and Density Functional Studies of Indole-3-Pyruvic Acid Molecule. Spectroscopic Evidence of Gas-Phase Tautomerism

2012 ◽  
Vol 2012 ◽  
pp. 1-11
Author(s):  
Luigi Bencivenni ◽  
Andrea Margonelli ◽  
Alessandro Mariani ◽  
Andrea Pieretti ◽  
Stella Nunziante Cesaro
Keyword(s):  
Vibrational Spectrum ◽  
Gas Phase ◽  
Pyruvic Acid ◽  
Density Functional Calculations ◽  
Spectroscopic Data ◽  
Density Functional ◽  
Matrix Isolation ◽  
Vapour Phase ◽  
Acid Molecule ◽  
Functional Studies

The vibrational spectrum of matrix-isolated indole-3-pyruvic acid has been studied aiming to obtain information about the structures of the stable vapour-phase forms of the molecule. Together with results from theoretical density functional calculations, the spectroscopic data enable to undertake an attribution for most of the observed bands. The FTIR spectrum of crystalline indole-3-pyruvic acid has been compared with that of matrix isolation study.

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