Structure and electronics properties of novel antimalarial molecules: Comparative study of ferrotriborodiazoquine and ferrodiborotriazoquine with ferroquine using density functional theory

Polyhedron ◽  
2016 ◽  
Vol 119 ◽  
pp. 471-482
Author(s):  
Nabila Triaki ◽  
Sihem Zaater ◽  
Soraya Abtouche ◽  
Meziane Brahimi
Keyword(s):  
Density Functional Theory ◽  
Comparative Study ◽  
Density Functional ◽  
Functional Theory

A comparative study of structural, electronic and optical properties based on metal-doped methylammonium lead halidesviafirst-principles calculations

2019 ◽  
Vol 43 (24) ◽  
pp. 9453-9457 ◽  
Author(s):  
Diwen Liu ◽  
Huijuan Jing ◽  
Rongjian Sa ◽  
Kechen Wu
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Solar Cells ◽  
Comparative Study ◽  
Density Functional ◽  
Perovskite Solar Cells ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Metal Doped

To reduce the toxicity of Pb in perovskite solar cells, the structural stabilities, and electronic and optical properties of the mixed perovskites MAPb0.75B0.25I3(B = Mg, Ca, Sr, and Ba) were predicted using density functional theory.

A Comparative Study of Structural, Acidic and Hydrophilic Properties of Sn−BEA with Ti−BEA Using Periodic Density Functional Theory

2008 ◽  
Vol 112 (9) ◽  
pp. 2573-2579 ◽  
Author(s):  
Sharan Shetty ◽  
Bhakti S. Kulkarni ◽  
Dilip G. Kanhere ◽  
Annick Goursot ◽  
Sourav Pal
Keyword(s):  
Density Functional Theory ◽  
Comparative Study ◽  
Density Functional ◽  
Functional Theory

A comparative study of small 3d-metal oxide (FeO)n, (CoO)n, and (NiO)n clusters

2016 ◽  
Vol 18 (40) ◽  
pp. 27858-27867 ◽  
Author(s):  
G. L. Gutsev ◽  
K. G. Belay ◽  
K. V. Bozhenko ◽  
L. G. Gutsev ◽  
B. R. Ramachandran
Keyword(s):  
Density Functional Theory ◽  
Metal Oxide ◽  
Comparative Study ◽  
Electronic Structures ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Metal Oxide Clusters ◽  
Generalized Gradient Approximation

Geometrical and electronic structures of the 3d-metal oxide clusters (FeO)n, (CoO)n, and (NiO)n are computed using density functional theory with the generalized gradient approximation in the range of 1 ≤ n ≤ 10.

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