151 results on '"Kaviani, Sadegh"'
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2. Molecular design and characterization of the PANI/yttrium oxide multifunctional nanocomposite material
3. Enhanced anodic performance of CTF0 monolayer for Li-ion batteries through F and Si co-doping: A DFT insight
4. A DFT modeling of 4-cyclohexene-1,3-dione embedded in covalent triazine framework as a stable anode material for Li-ion batteries
5. Investigation of adsorption behavior of penicillamine anticancer drug upon B12P12, Ga12P12, and B6Ga6P12 fullerene-like nano-cages: A DFT insight
6. Amide-functionalized g-C3N4 nanosheet for the adsorption of arsenite (As3+): Process optimization, experimental, and density functional theory insight
7. A DFT study on the potential application of metal-encapsulated B12N12 nanocage for efficient removal of gemifloxacin in aqueous medium
8. Chitosan-based adsorptive membrane modified by carboxymethyl cellulose for heavy metal ion adsorption: Experimental and density functional theory investigations
9. Zn-decorated S,P,B co-doped C2N nanosheet for ibuprofen adsorption: Experimental and density functional theory calculation
10. Theoretical design of transition metal-doped oxo-triarylmethyl as a disposable platform for adsorption of ibuprofen
11. First-principles outlook of two-dimensional B3O3 monolayer as an anode material for non-lithium ion (K+, Ca2+, and Al3+) batteries
12. Single and binary heavy metal adsorption using alginic acid structure: Experimental and density functional theory investigations
13. A novel analytical, bioanalytical and theoretical approach to the platinum(II)-3-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one complex
14. Predicting adsorption behavior of Triacanthine anticancer drug with pure B12N12 nano-cage: A theoretical study
15. DFT insight into Cd2+, Hg2+, Pb2+, Sn2+, As3+, Sb3+, and Cr3+ heavy metal ions adsorption onto surface of bowl-like B30 nanosheet
16. DFT-based modeling of polypyrole/B12N12 nanocomposite for the photocatalytic applications
17. Superalkali X3O (X = Li, Na, K) doped B12N12 nano-cages as a new drug delivery platform for chlormethine: A DFT approach
18. First-principles study of the binding affinity of monolayer BC6N nanosheet: Implications for drug delivery
19. Quantum chemical modeling, synthesis, spectroscopic (FT-IR, excited States, UV–Vis) studies, FMO, QTAIM, NBO and NLO analyses of two new azo derivatives
20. Two new dichroic dyes: Quantum chemical modeling, synthesis, optical properties and their application in polarizing films
21. A DFT study of Se-decorated B12N12 nanocluster as a possible drug delivery system for ciclopirox
22. Adsorption of alprazolam drug on the B12N12 and Al12N12 nano-cages for biological applications: A DFT study
23. Molecular modeling investigation of adsorption of Zolinza drug on surfaces of the B12N12 and Al12N12 nanocages
24. A combined molecular dynamics and quantum mechanics study on the interaction of Fe3+ and human serum albumin relevant to iron overload disease
25. A DFT study on the metal ion selectivity of deferiprone complexes
26. Review of: "Design and Molecular Screening of Various Compounds by Molecular Docking as BACE-1 Inhibitors"
27. Synergistic Effect of F,Si-Co-Doping on Anodic Performance of Ctf0 for Li-Ion Batteries: A Dft-Based Modeling
28. Optimization, Spectroscopic (Excited States, UV/Vis, Polarization) Studies, FMO, ELF, LOL, QTAIM, NBO Analysis and Electronic Properties of Two New Azomethine Derivatives: A Theoretical and Experimental Investigations
29. Theoretical investigation of adsorption effects Ciclopirox drug over CNT(6,6-6) nanotube as factor of drug delivery: a DFT study
30. DFT study on the selective complexation of meso-2,3-dimercaptosuccinic acid with toxic metal ions (Cd2+, Hg2+ and Pb2+) for pharmaceutical and biological applications
31. Chitosan-based adsorptive membrane modified by carboxymethyl cellulose for heavy metal ion adsorption: Experimental and density functional theory investigations
32. Unveiling potential of thiophene-functionalized C3N3 nanosheet as an anode for Li-ion batteries: A DFT-D3 study
33. The possibility of iron chelation therapy in the presence of different HPOs; a molecular approach to the non-covalent interactions and binding energies
34. DFT investigation on the selective complexation of Fe3+ and Al3+ with hydroxypyridinones used for treatment of the aluminium and iron overload diseases
35. A DFT-D3 investigation on Li, Na, and K decorated C6O6Li6 cluster as a new promising hydrogen storage system
36. A DFT study on the complex formation between desferrithiocin and metal ions (Mg2+, Al3+, Ca2+, Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+)
37. DFT Study on the Interaction of Lenalidomide Anticancer Drug on the Surface of B12N12 Nanocluster
38. Solvent and spin state effects on molecular structure, IR spectra, binding energies and quantum chemical reactivity indices of deferiprone–ferric complex: DFT study
39. A prediction model for chloride-ion ingress in concrete sleepers
40. First-Principles Outlook of the Two-Dimensional B3o3 Monolayer as an Anode Material for Non-Lithium Ion (K+, Ca2+, and Al3+) Batteries
41. Adsorption behavior and sensing properties of toxic gas molecules onto PtnBe (n = 5, 7, 10) clusters: A DFT benchmark study
42. DFT, molecular docking and ADME prediction of tenofovir drug as a promising therapeutic inhibitor of SARS-CoV-2 Mpro
43. Corrigendum: Radical scavenging capacity, antibacterial activity, and quantum chemical aspects of the spectrophotometrically investigated iridium (III) complex with benzopyran derivative
44. Radical scavenging capacity, antibacterial activity, and quantum chemical aspects of the spectrophotometrically investigated iridium (III) complex with benzopyran derivative
45. DFT and TD-DFT study of adsorption behavior of Zejula drug on surface of the B12N12 nanocluster
46. Encapsulation of anticancer drug Ibrance into the CNT(8,8-7) nanotube: A study based on DFT method
47. Iridium(III)-3-hydroxy-2-(3′-methyl-2′-thienyl)-4-oxo-4H-1-benzopyran complex: The analytical, in-vitro antibacterial and DFT studies
48. Adsorption of doxepin drug on the surface of B12N12 and Al12N12 nanoclusters: DFT and TD-DFT perspectives
49. New cobalt(III) complex with triethylenetetramine and 2,2′-bipyridine: synthesis, crystal structure, DNA interaction, hirshfeld surface, DFT analysis, and cytotoxicity
50. ZIF-8 metal-organic framework conjugated to pristine and doped B12N12 nanoclusters as a new hybrid nanomaterial for detection of amphetamine
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