Safaa Abdlrazek|Publications

Benha University

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Prof. Safaa Abdlrazek :: Publications:

Research Fields

DFT calculations

Theoretical study

Quantum chemistry

Laser

Nanotechnology

thermodynamic

Solid state

Number of publications is 33

Title

1-CO catalytic oxidation on Pt-doped single wall boron nitride nanotube: first-principles investigations

Abstract' | Full paper

2-Hydrogen storage reactions on titanium decorated carbon nanocones theoretical study

3-Effect of Surface Site on the Spin State for the Interaction of NO with Pd2, Rh2 and PdRh Nanoparticles Supported at Regular and Defective MgO(001) Surfaces

4-High Capacity Hydrogen Storage in Ni Decorated Carbon Nanocone: A First-Principles Study

5-Adsorption of He and Ne on regular, irregular and defected surfaces of LiH crystal: ab initio study

6-The effect of ruthenium on the performance of porphyrin dye and porphyrin–fullerene dyad solar cells predicted by DFT and TD-DFT calculations

7-Tuning hydrogen storage of carbon nanotubes by mechanical bending: theoretical study

8-Screening of Covalently Bonded Porphyrin-Fullerene Dyads for Use in Dye Sensitized Solar Cells

9-Interaction of O2 and N2 molecules with Au deposited on regular and defective CaO (001) surfaces: Density functional calculations

10-Ab initio characterization of Ti decorated SWCNT for hydrogen storage

11-Magnetic and binding properties of Co-doped single-walled carbon nanotubes: a first principles study

12-Metallophthalocyanine and Metallophthalocyanine–fullerene complexes as potential dye sensitizers for solar cells DFT and TD-DFT calculations

13-Spin transition energies of Cr in complexes and CO binding with Cr deposited on S2− and Se2− anion impurities of MgO (001) surface density functional theory calculations

14-Role of cationic size in the optical properties of the LiCl crystal surface: theoretical study

15-Spin Quenching of Mn in Complexes and CO Binding with Mn Deposited on MgO and CaO Supports: DFT Calculations

16-PEDOTs–PCnBMs polymer–fullereneBHJsolarcells: Quantum mechanicalcalculationsofphotovoltaic and photophysicalproperties

17-Spin Quenching of Transition Metals Deposited on MgO Insulator and CdO Semiconductor Density Functional Calculations

18-Cl2 adsorption on supported alkali metals and on the MgO and CaO (001) supports: A DFT study

19-The role of oxidation states in FA1 Tln+ (n = 1,3) lasers and CO interactions at the (100) surface of NaCl: An ab initio study

20-CO adsorption on Pd atoms deposited on MgO, CaO, SrO and BaO surfaces: density functional calculations

21-Artificial polarization effects on FA1:Sr2+ lasers and NO interactions at NaCl (001) surface: First principles calculations

22-Artificial polarization effects on FA1:Sr2+ laser and coadsorption of CN and O at LiCl (001) surface: First principles calculations

23-Calculations of the optical properties for FA1:Ag+ centers and CN interactions at the regular and defect sites of the LiI (0 0 1) surface: First principle calculations

24-The role of artificial polarization in FA2:Ca2+ lasers and NO interactions at RbCl (0 0 1) surface: An ab initio study

25-The role of FA1:Ag+ defects in laser light generation and coadsorption of CO and halogen atoms at the KCl and KBr surface sites. First principles calculations

26-The role of oxidation states in laser light generation, color image formation and adsorbate–substrate interactions. Comparative study of FA:Tl+1, FB:Tl+1, FA:Tl+3 and FB:Tl+3 color centers at the (100) and (110) surfaces of AgBr crystal

27-The role of oxidation states in laser light generation, color image formation and adsorbate–substrate interactions. Comparative study of FA:Tl+1, FB:Tl+1, FA:Tl+3 and FB:Tl+3 color centers at the (100) and (110) surfaces of AgBr crystal

28-Ab initio defect based model for laser light generation and color image formation at the flat, edge and corner surfaces of AgBr: FA1:CsC and FA2:LiC

29-Ab initio defect based model for laser light generation and color image formation at the flat, edge and corner surfaces of AgBr: FA1:CsC and FA2:LiC

30-Ab initio defect based model for laser light generation and color image formation at the flat, edge and corner surfaces of AgBr: FA1:Cs+ and FA2:Li+ ”

31- FA(Gaþ; Inþ; Tlþ) tunable laser activity and interaction of halogen atoms (F; Cl; Br; I; At) at the (001) surface of KCl crystal:ab initio calculations ! "

32-F2 + laser activity and photographic sensitization at the low coordinated surfaces of AgBr: ab initio calculations

33-Ab initio calculations of energy transfer and non-additivity in the He-Ne laser system

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