224 results on '"Kosar, Naveen"'
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2. Sensing Performance of Heptazine-Based C3N4 Quantum Dot Toward Highly Toxic Environmental Pollutants, Amides, and Acetyl Derivatives
3. Quantum chemical exploration of B2C2N2 nanosheet as anticancer drug delivery substrate
4. Harnessing halides: Comparative study of oxide fullerene modifications for sodium ion secondary battery efficiency
5. Modification of the N-methyl-4,5-diazacarbazole D-π-A with a π-conjugated bridge to enhance excited-state properties for superior utilization in green energy applications: A theoretical approach
6. Exploration of sensing behavior B3O3 quantum dot toward methyl halides; a quantum chemical approach
7. Electrochemical properties of lithium metal doped C60 fullerene for battery applications
8. Mechanistic enhanced cell voltage based on halides doped metal oxide fullerenes for use in Li-ion batteries: Insights from DFT intuition
9. Frequency-dependent nonlinear optical response and refractive index investigation of lactone-derived thermochromic compounds
10. Determination of bandgap of period 3, 4, and 5 transition metal dopants on zinc oxide using an artificial neural network based approach
11. Reversible H2 Storage Capacity of Ni Functionalized Carbyne (C10) Complex
12. Giant NLO response and deep ultraviolet transparency of dual (alkali/alkaline earth) metals doped C6O6Li6 electrides
13. Superalkalis fabricated Te-containing [8]circulenes as outstanding NLO materials; a DFT perspective
14. First, second and third order NLO response of alkaline earth metals doped C6O6Li6 organometallic complexes
15. Excellent Static and dynamic hyperpolarizabilities of TM@C6O6Li6 (TM = Sc, Ti, V, Cr and Mn) complexes to prove their NLO applications
16. NLO properties and electride characteristics of superalkalis doped all-cis-1,2,3,4,5,6-hexafluorocyclohexane complexes
17. Quantum chemical hydrogenolysis strategy for elimination of heteroatoms in biomass homologous organic compounds based on oxolane and thiolane
18. Static, dynamic nonlinear optical (NLO) response and electride characteristics of superalkalis doped star like C6S6Li6
19. DFT studies on electrochemical properties of halide ions doped GDY-28 nanoflake for Na-ion battery applications
20. Optimization of nonlinear properties of C6O6Li6-doped alkalides via group I/III doping for unprecedented charge transfer and advancements in optoelectronics.
21. Remarkable nonlinear optical response of Mn@C20 (M = Na & K and n = 1–6); a DFT outcome
22. Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications
23. Synthesis, structural properties and potent bioactivities supported by molecular docking and DFT studies of new hydrazones derived from 5-chloroisatin and 2-thiophenecarboxaldehyde
24. Effect of fluorination on the adsorption properties of aromatic heterocycles toward methyl halides: A quantum chemical study
25. Impact of even number of alkaline earth metal doping on the NLO response of C20 nanocluster; a DFT outcome
26. Facile synthesis of 4-aryl-N-(5-methyl-1H-pyrazol-3-yl)benzamides via Suzuki Miyaura reaction: Antibacterial activity against clinically isolated NDM-1-positive bacteria and their Docking Studies
27. DFT studies of single and multiple alkali metals doped C24 fullerene for electronics and nonlinear optical applications
28. Theoretical modification of C24 fullerene with single and multiple alkaline earth metal atoms for their potential use as NLO materials
29. Theoretical investigation of halides encapsulated Na@B40 nanocages for potential applications as anodes for sodium ion batteries
30. Surface functionalization of twisted graphene C32H15 and C104H52 derivatives with alkalis and superalkalis for NLO response; a DFT study
31. First-principles study for exploring the adsorption behavior of G-series nerve agents on graphdyine surface
32. Nonlinear optical response of sodium based superalkalis decorated graphdiyne surface: A DFT study
33. Theoretical study on novel superalkali doped graphdiyne complexes: Unique approach for the enhancement of electronic and nonlinear optical response
34. Theoretical investigation on radical anion promoted electrocyclization in photochromes
35. Outstanding NLO response of thermodynamically stable single and multiple alkaline earth metals doped C20 fullerene
36. Alkaline earth metal decorated phosphide nanoclusters for potential applications as high performance NLO materials; A first principle study
37. Design of novel inorganic alkaline earth metal doped aluminum nitride complexes (AEM@Al12N12) with high chemical stability, improved electronic properties and large nonlinear optical response
38. Amplifying the Nonlinear Optical Response of Sunflower-Like C16S8 through Superhalogen Doping
39. SAR, Molecular Docking and Molecular Dynamic Simulation of Natural Inhibitors against SARS-CoV-2 Mpro Spike Protein
40. Exploration of hydrogen evolution reaction (HER) by using first row transition metals doped B6 complexes as support materials
41. Significant nonlinear optical response of alkaline earth metals doped beryllium and magnesium oxide nanocages
42. Structural, spectroscopic and nonlinear optical properties of sulfonamide derivatives; experimental and theoretical study
43. Design of novel superalkali doped silicon carbide nanocages with giant nonlinear optical response
44. Doping superalkali on Zn12O12 nanocage constitutes a superior approach to fabricate stable and high-performance nonlinear optical materials
45. Superalkalis as a source of diffuse excess electrons in newly designed inorganic electrides with remarkable nonlinear response and deep ultraviolet transparency: A DFT study
46. Halides encapsulation in aluminum/boron phosphide nanoclusters: An effective strategy for high cell voltage in Na-ion battery
47. Amplifying the nonlinear optical response of sunflower-like C16S8 through superhalogen doping.
48. Unveiling the Potential of B3O3 Nanoflake as Effective Transporter for the Antiviral Drug Favipiravir: Density Functional Theory Analysis
49. Supramolecular Assemblies of 3/4-Chlorobenzoic Acid and Amino-Chloropyridine Derivatives: Synthesis, X-ray Diffraction, DFT Calculations, and Biological Screening
50. Unparalleled single-atom catalytic efficiency of TM@Al12P12 (TM = Fe, Co, Ni, Cu) nanoclusters toward oxygen evolution reaction (OER)
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