Density Functional Theory Determination of Structural and Electronic Properties of Struvite

2010 ◽  
Vol 114 (29) ◽  
pp. 7800-7808 ◽  
Author(s):  
Zbigniew Romanowski ◽  
Paweł Kempisty ◽  
Jolanta Prywer ◽  
Stanisław Krukowski ◽  
Agnieszka Torzewska
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Structural And Electronic Properties

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.

STRUCTURAL AND ELECTRONIC PROPERTIES OF (CnLi)+ CLUSTER IONS

2005 ◽  
Vol 16 (02) ◽  
pp. 271-280
Author(s):  
EFE YAZGAN ◽  
ŞAKIR ERKOÇ
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vibrational Frequencies ◽  
Cluster Ions ◽  
Functional Theory ◽  
B3lyp Level ◽  
Structural And Electronic Properties

The structural and electronic properties of ( C n Li )+ cluster ions with n =1–6 and n =20 have been investigated by performing density functional theory calculations at B3LYP level. The vibrational frequencies of the clusters are also calculated.

Tunable electronic properties of the dynamically stable layered mineral Pt2HgSe3 (Jacutingaite)

2020 ◽  
Vol 22 (42) ◽  
pp. 24471-24479 ◽  
Author(s):  
Asadollah Bafekry ◽  
Catherine Stampfl ◽  
Chuong Nguyen ◽  
Mitra Ghergherehchi ◽  
Bohayra Mortazavi
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Biaxial Strain ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Out Of Plane ◽  
Strain Layer

Density functional theory calculations are performed in order to study the structural and electronic properties of monolayer Pt2HgSe3. Effects of uniaxial and biaxial strain, layer thickness, electric field and out-of-plane pressure on the electronic properties are systematically investigated.

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