203 results on '"Goumri-Said, Souraya"'
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2. Zintl germanides for thermoelectric applications: Insights from DFT and Boltzmann transport theory
3. Experimental and computational study of annealed nickel sulfide quantum dots for catalytic and antibacterial activity
4. Unraveling essential optoelectronic and thermoelectric excellence in CsZrCuSe3 with hybrid functional and Boltzmann transport insights
5. Experimental synthesis of double perovskite functional nano-ceramic Eu2NiMnO6: Combining optical characterization and DFT calculations
6. 1,4,9,9-tetramethyloctahydro-4,7-(epoxymethano)azulen-5(1H)-one, a natural product as a potential inhibitor of COVID-19: Extraction, crystal structure, and virtual screening approach
7. Lu doping nickel oxide thin films using sol-gel spin coated and density functional theory: optoelectronic and magnetic properties
8. Electronic band structure, mechanical and optical characteristics of new lead-free halide perovskites for solar cell applications based on DFT computation
9. One-pot synthesis, X-ray crystal structure, and identification of potential molecules against COVID-19 main protease through structure-guided modeling and simulation approach
10. Optoelectronic and vibrational properties of chalcogenides VCu3Q4 (Q= Se, Te) for potential p-type transparent conducting materials: HSE06 approach
11. Machine Learning Models for Efficient Property Prediction of ABX3 Materials: A High-Throughput Approach.
12. Device design optimization with interface engineering for highly efficient mixed cations and halides perovskite solar cells
13. Insight into electronic and optical properties of Eu+2-doped CaTiO3 from GGA+U calculations
14. Exploring the electrical properties of pressboard and kraft paper insulation in power transformers: A dielectric spectroscopy and principal component analysis approach.
15. Experimental spectral characterization, Hirshfeld surface analysis, DFT/TD-DFT calculations and docking studies of (2Z,5Z)-5-(4-nitrobenzylidene)-3-N(2-methoxyphenyl)-2-N’(2-methoxyphenylimino) thiazolidin-4-one
16. Effect of Coulomb interactions on optoelectronic properties of Eu doped lanthanide stannates pyrochlore: DFT + U investigations
17. Ytterbium doping effects into the Ba and Ti sites of perovskite barium titanate: Electronic structures and optical properties
18. Insights on the opto-electronic structure of the inorganic mixed halide perovskites γ-CsPb(I1-xBrx)3 with low symmetry black phase
19. High-Throughput Ensemble-Learning-Driven Band Gap Prediction of Double Perovskites Solar Cells Absorber
20. Impact of Bi Doping into Boron Nitride Nanosheets on Electronic and Optical Properties Using Theoretical Calculations and Experiments
21. Improving the efficiency of a CIGS solar cell to above 31% with Sb2S3 as a new BSF: a numerical simulation approach by SCAPS-1D
22. Experimental and computational study of annealed nickel sulfide quantum dots for catalytic and antibacterial activity
23. Extremely Low-Loss Broadband Thermal Infrared Absorber Based on Tungsten Metamaterial
24. A Comprehensive Study of Electronic, Optical, and Thermoelectric Characteristics of Cs2PbI2Br2 Inorganic Layered Ruddlesden–Popper Mixed Halide Perovskite through Systematic First-Principles Analysis
25. Revealing the optoelectronic properties of Re-based double perovskites using the Tran-Blaha modified Becke-Johnson with density functional theory
26. Optoelectronic and Thermoelectric Properties of Bi2OX2 (X = S, Se, Te) for Solar Cells and Thermoelectric Devices
27. Experimental and DFT study of GO-decorated CaO quantum dots for catalytic dye degradation and bactericidal potential
28. Computational modeling and characterization of X–Bi (X = B, Al, Ga, In) compounds: Prospective optoelectronic materials for infrared/near infra applications
29. Toward a better understanding of the enhancing/embrittling effects of impurities in Nickel grain boundaries
30. Improving the efficiency of a CIGS solar cell to above 31% with Sb2S3 as a new BSF: a numerical simulation approach by SCAPS-1D.
31. Fabrication of La‐Doped MoS 2 Nanosheets with Tuned Bandgap for Dye Degradation and Antimicrobial Activities, Experimental and Computational Investigations
32. Machine Learning for Halide Perovskite Materials ABX3 (B = Pb, X = I, Br, Cl) Assessment of Structural Properties and Band Gap Engineering for Solar Energy
33. Exploring the electronic structure and optical properties of the quaternary selenide compound, Ba4Ga4SnSe12: For photovoltaic applications
34. Optoelectronic Structure and Related Transport Properties of Ag2Sb2O6 and Cd2Sb2O7
35. Experimental and theoretical study of catalytic dye degradation and bactericidal potential of multiple phase Bi and MoS2 doped SnO2 quantum dots
36. Insight into the Effect of Anionic–Anionic Co-Doping on BaTiO3 for Visible Light Photocatalytic Water Splitting: A First-Principles Hybrid Computational Study
37. Facile Synthesis of Barium-Doped Cadmium Sulfide Quantum Dots for the Treatment of Polluted Water: Experimental and Computational Investigations
38. Potential SARS-CoV-2 RdRp inhibitors of cytidine derivatives: Molecular docking, molecular dynamic simulations, ADMET, and POM analyses for the identification of pharmacophore sites
39. A Comprehensive Study of Electronic, Optical, and Thermoelectric Characteristics of Cs2PbI2Br2 Inorganic Layered Ruddlesden–Popper Mixed Halide Perovskite through Systematic First-Principles Analysis.
40. Predicted Thermoelectric Properties of the Layered XBi4S7 (X = Mn, Fe) Based Materials: First Principles Calculations
41. Electronic and optical properties of functionalized zigzag ZnO nanotubes
42. Spin-Polarized Study of the Structural, Optoelectronic, and Thermoelectric Properties of the Melilite-Type Gd2Be2GeO7 Compound
43. Discovery of inhibitors against SARS-CoV-2 associated fungal coinfections via virtual screening, ADMET evaluation, PASS, molecular docking, dynamics and pharmacophore studies
44. Hybrid Density Functional Investigation of Cu Doping Impact on the Electronic Structures and Optical Characteristics of TiO2 for Improved Visible Light Absorption
45. DFT+U study of the oxide-ion conductor pentalanthanum hexamolybdenum henicosaoxide
46. Engel-Vosko GGA Approach Within DFT Investigations of the Optoelectronic Structure of the Metal Chalcogenide Semiconductor CsAgGa2Se4
47. Fabrication of La‐Doped MoS2 Nanosheets with Tuned Bandgap for Dye Degradation and Antimicrobial Activities, Experimental and Computational Investigations.
48. First principles investigations of vinazene molecule and molecular crystal: a prospective candidate for organic photovoltaic applications
49. On the electronic nature of silicon and germanium based oxynitrides and their related mechanical, optical and vibrational properties as obtained from DFT and DFPT
50. In silico approach for potential antimicrobial agents through antiviral, molecular docking, molecular dynamics, pharmacokinetic and bioactivity predictions of galactopyranoside derivatives
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