Density functional theory analysis of the structural and electronic properties of TiO2 rutile and anatase polytypes: Performances of different exchange-correlation functionals

2007 ◽  
Vol 126 (15) ◽  
pp. 154703 ◽  
Author(s):  
Frédéric Labat ◽  
Philippe Baranek ◽  
Christophe Domain ◽  
Christian Minot ◽  
Carlo Adamo
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Theory Analysis ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Structural And Electronic Properties ◽  
Tio2 Rutile

scholarly journals Reply to the ‘Comment on “Density functional theory analysis of structural and electronic properties of orthorhombic perovskite CH3NH3PbI3”’ by J. Even et al., Phys. Chem. Chem. Phys., 2014, 10.1039/C3CP55006K

2014 ◽  
Vol 16 (18) ◽  
pp. 8699-8700 ◽  
Author(s):  
Yun Wang ◽  
Huijun Zhao
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Electronic Properties ◽  
Density Functional ◽  
Chem Phys ◽  
Theory Analysis ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Orthorhombic Perovskite ◽  
Phys Chem Chem Phys

Perovskite CH3NH3PbI3 materials were theoretically investigated using density functional theory (DFT) since they are an important component in novel perovskite-based solar cells.

scholarly journals Analysis of the structural and electronic properties of 1-(5-Hydroxymethyl - 4 –[ 5 – (5-oxo-5-piperidin-1-yl-penta- 1,3dienyl)-benzo[1,3]dioxol-2-yl] -tetrahydro-furan-2-yl)-5- methyl-1H-pyrimidine-2,4dione molecule

2018 ◽  
Vol 33 (1) ◽  
pp. 71
Author(s):  
Ali Hashem Essa ◽  
A. F. Jalbout
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Ground State ◽  
Density Functional ◽  
Molecular Orbital Calculations ◽  
Active Molecule ◽  
Dft Methods ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Semi Empirical

The structural and electronic properties of 1-(5-Hydroxymethyl - 4 –[ 5 – (5-oxo-5-piperidin- 1 -yl-penta- 1,3 -dienyl)-benzo [1,3] dioxol- 2 -yl]- tetrahydro -furan-2 -yl)-5-methy l-1Hpyrimidine-2,4dione (AHE) molecule have been investigated theoretically by performing density functional theory (DFT), and semi empirical molecular orbital calculations. The geometry of the molecule is optimized at the level of Austin Model 1 (AM1), and the electronic properties and relative energies of the molecules have been calculated by density functional theory in the ground state. The resultant dipole moment of the AHE molecule is about 2.6 and 2.3 Debyes by AM1 and DFT methods respectively, This property of AHE makes it an active molecule with its environment, that is AHE molecule may interacts with its environment strongly in solution.

Sign in / Sign up

Export Citation Format

Share Document