scholarly journals Theoretical investigation of interactions between palladium and fullerene in polymer

RSC Advances ◽  
2017 ◽  
Vol 7 (4) ◽  
pp. 2202-2210 ◽  
Author(s):  
Jakub Goclon ◽  
Krzysztof Winkler ◽  
Johannes T. Margraf
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Different Types ◽  
Fullerene Polymers

Applying density functional theory (DFT) calculations, we predict the structural and electronic properties of different types of palladium–fullerene polymers.

scholarly journals Tunable spin-polarized band gap in Si2/NiI2 vdW heterostructure

RSC Advances ◽  
2020 ◽  
Vol 10 (15) ◽  
pp. 8927-8935 ◽  
Author(s):  
Douglas Duarte de Vargas ◽  
Rogério José Baierle
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Van Der Waals ◽  
Functional Theory ◽  
Spin Polarized ◽  
Structural And Electronic Properties ◽  
Vdw Heterostructure

Using density functional theory (DFT) calculations we investigate the structural and electronic properties of a heterogeneous van der Waals (vdW) structure consisting of silicene and NiI2 single layers.

scholarly journals Investigation of the Structures and Electronic Properties of 3'-(4-(5-Oxo-5-piperidin-1-yl)-penta-1,3-dienyl)benzo[d][1,3]dioxol-2-yl]Thymidine through DFT Calculations

2011 ◽  
Vol 3 (2) ◽  
pp. 339-345
Author(s):  
M. A. N. Al-Magmoy ◽  
A. H. Essa ◽  
A. J. Hameed
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Ground State ◽  
Density Functional ◽  
Dipole Moments ◽  
Active Molecule ◽  
Functional Theory ◽  
Structural And Electronic Properties

The structural and electronic properties of 3'(4-(5-oxo-5-piperidin1-1-yl)penta-1,3-dienyl)benzo[d][1,3]dioxol-2-yl]-thymidine molecule have been investigated theoretically by performing density functional theory (DFT/3-21G*, 6-31G* and 6-31G**). The geometry of the molecule is optimized, and the electronic properties and relative energies of the molecules have been calculated by density functional theory in the ground state. The resultant dipole moments of the studied molecule are about 5.5, 6.36 and 7.35 Debyes by three levels (3-21G*, 6-31G* and 6-31G**, respectively). This property makes it an active molecule with its environment that is this molecule may interacts with its environment strongly in solution.Keywords:  3'-Azido-3'-deoxythymidine (AZT); Piperine; Density functional theory (DFT); Thymidine.© 2011 JSR Publications. ISSN: 2070-0237 (Print); 2070-0245 (Online). All rights reserved.doi:10.3329/jsr.v3i2.6364                J. Sci. Res. 3 (2), 339-345 (2011)

Structural and electronic properties of tungsten nanoclusters by DFT and basin-hopping calculations

RSC Advances ◽  
2014 ◽  
Vol 4 (46) ◽  
pp. 24286-24294 ◽  
Author(s):  
Ken-Huang Lin ◽  
Shi-Liang Wang ◽  
Chuan Chen ◽  
Shin-Pon Ju
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Basin Hopping

The structural and electronic properties of small tungsten nanoclusters Wn (n = 2–16) were investigated by density functional theory (DFT) calculations.

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.

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