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1. Predictive machine learning approaches for perovskites properties using their chemical formula: towards the discovery of stable solar cells materials.

2. Theoretical investigations of Zr-concentration influence on the thermodynamic, elastic, electronic, and structural stability of D022/L12-Al3Ti.

3. Boosting efficiency and stability of perovskite solar cells via integrating engineered Li/Na-ferrite-based inorganic charge transport layers: a combined experimental and theoretical study.

4. Theoretical investigation of the structural, electronic, optical, and elastic properties of the zinc blende SiGe1 − xSnx ternary alloy.

5. Electronic band structure, mechanical and optical characteristics of new lead-free halide perovskites for solar cell applications based on DFT computation.

6. First-principles calculations to investigate elastic anisotropy, lattice dynamic, and thermodynamic properties of Hf-W and Hf-Mo laves phase.

7. Electronic, magnetic and optical properties of Cr and Fe doped ZnS and CdS diluted magnetic semiconductors: revised study within TB-mBJ potential.

8. Exploring Structural Mechanism of COVID-19 Treatment with Glutathione as a Potential Peptide Inhibitor to the Main Protease: Molecular Dynamics Simulation and MM/PBSA Free Energy Calculations Study.

9. Investigations of the physical behavior of novel polymorphs of indium phosphide from a first-principles perspective.

10. Impact of Bi Doping into Boron Nitride Nanosheets on Electronic and Optical Properties Using Theoretical Calculations and Experiments.

11. Revealing the optoelectronic properties of Re-based double perovskites using the Tran-Blaha modified Becke-Johnson with density functional theory.

12. Extremely Low-Loss Broadband Thermal Infrared Absorber Based on Tungsten Metamaterial.

13. Optoelectronic and Thermoelectric Properties of Bi2O<italic>X</italic>2 (<italic>X</italic> = S, Se, Te) for Solar Cells and Thermoelectric Devices.

14. Optoelectronic Structure and Related Transport Properties of AgSbO and CdSbO.

15. Structure-dependent optoelectronic properties of perylene, di-indenoperylene (DIP) isolated molecule and DIP molecular crystal.

16. Predicted Thermoelectric Properties of the Layered XBiS (X = Mn, Fe) Based Materials: First Principles Calculations.

17. First principles investigations of vinazene molecule and molecular crystal: a prospective candidate for organic photovoltaic applications.

18. Structural stability, elastic constants, bonding characteristics and thermal properties of zincblende, rocksalt and fluorite phases in copper nitrides: plane-wave pseudo-potential ab initio calculations.

19. Toward a better understanding of the enhancing/embrittling effects of impurities in Nickel grain boundaries.

20. Electronic and optical properties of functionalized zigzag ZnO nanotubes.

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