474 results on '"Kakkar, Rita"'
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2. Comparison of various core electron treatments for studying the properties of II-VI quantum dots and their bulk counterparts: a DFT study
3. Oxazoline-appended benzimidazolium salts for selective micromolar detection of Fe3+ ions in water and an experimental and theoretical insight into Fe3+ ion sensing mechanism
4. Density functional theory study of the antioxidant activity of glutathione: Reaction with alloxan and its derivatives
5. Adsorption behavior of chemical warfare agent simulants on doped and hydroxylated MgO nanotubes: A DFT study
6. Synthesis of acceptor-donor-acceptor based phenothiazine-5-oxide aldehydes displaying large Stokes shift- “on-off-on” acidofluorochromic switch and molecular logic gate operation
7. The selective removal of Congo red using dumbbell-shaped hierarchically porous Ca-Mg mixed oxide
8. II-VI core/shell quantum dots and doping with transition metal ions as a means of tuning the magnetoelectronic properties of CdS/ZnS core/shell QDs: A DFT study
9. The antioxidant potential of retrochalcones isolated from liquorice root: A comparative DFT study
10. Theoretical investigation of the structural and electronic features of SLC-0111, a novel inhibitor of human carbonic anhydrase IX, and its anion
11. Decontamination of chloropicrin (PS) and its analogues using graphene and modified graphene surfaces: a computational study
12. DFT study of carbaryl pesticide adsorption on vacancy and nitrogen-doped graphene decorated with platinum clusters
13. Further insights into bifunctional mechanism in alkaline hydrogen evolution for hybridized nanocatalysts and general route toward mechanism-oriented synthesis
14. Synthetic methods and biological applications of retrochalcones isolated from the root of Glycyrrhiza species: A review
15. A DFT-D2 study on the adsorption of phosgene derivatives and chloromethyl chloroformate on pristine and Fe4-decorated graphene
16. Peanut shell biotemplate to fabricate porous magnetic Co3O4 coral reef and its catalytic properties for p-nitrophenol reduction and oxidative dye degradation
17. Selective adsorption and separation of toxic cationic dyes using hierarchically porous SDBS modified vaterite microspheres (Hr-SMV)
18. A comparative study of the binding modes of SLC-0111 and its analogues in the hCA II and hCA IX active sites using QM/MM, molecular docking, MM-GBSA and MD approaches
19. Mesoporous rGO@ZnO composite: Facile synthesis and excellent water treatment performance by pesticide adsorption and catalytic oxidative dye degradation
20. Pharmacophore-enabled virtual screening, molecular docking and molecular dynamics studies for identification of potent and selective histone deacetylase 8 inhibitors
21. Computational molecular docking analysis of Doxifluridine and its metabolites to identify potential hits for PDHK1
22. Size-dependent structural and electronic properties of stoichiometric II–VI quantum dots and gas sensing ability of CdSe quantum dots: a DFT study
23. Graphene-based adsorbents for water remediation by removal of organic pollutants: Theoretical and experimental insights
24. A DFT study of the conformational and electronic properties of echinatin, a retrochalcone, and its anion in the gas phase and aqueous solution
25. Adsorption of methyl isocyanate on M4 (M=Fe, Ni, and Cu) cluster-decorated graphene and vacancy graphene: a DFT-D2 study
26. Theoretical study of the structural features and antioxidant potential of 4-thiazolidinones
27. Facile synthesis of mesoporous magnesium oxide–graphene oxide composite for efficient and highly selective adsorption of hazardous anionic dyes
28. Recent advances in nano-photocatalysts for organic synthesis
29. Multifunctional mesoporous curcumin encapsulated iron-phenanthroline nanocluster: A new Anti-HIV agent
30. Use of metal oxides for the adsorptive removal of toxic organic pollutants
31. An innovative Schiff-base colorimetric chemosensor for the selective detection of Cu2+ ions and its applications.
32. In silico studies of the interaction of the minor groove binder Hoechst 33258 with B-DNA.
33. Host–guest complexation studies of p-tertbutylcalix[4]arene against ions of interest for radiological decontamination
34. Chem-bioinformatic approach for drug discovery
35. Contributors
36. 5 Combined approach of homology modeling, molecular dynamics, and docking: computeraided drug discovery
37. Magnetically retrievable one-pot fabrication of mesoporous magnesium ferrite (MgFe2O4) for the remediation of chlorpyrifos and real pesticide wastewater
38. DFT study on the adsorption of p-nitrophenol over vacancy and Pt-doped graphene sheets
39. Theoretical investigation of organotin(IV) complexes of substituted benzohydroxamic acids
40. In Silico study of the active site of Helicobacter pylori urease and its inhibition by hydroxamic acids
41. Rearrangements in radical cations of diazoketones: A DFT mechanistic study
42. Combined pharmacophore-guided 3D-QSAR, molecular docking, and virtual screening on bis-benzimidazoles and ter-benzimidazoles as DNA–topoisomerase I poisons
43. In silicostudies of the interaction of the minor groove binder Hoechst 33258 with B-DNA
44. Bis-triazolylated-1,4-dihydropyridine - Highly selective hydrophilic fluorescent probe for detection of Fe3+
45. Conformational properties of DNA minor groove binder Hoechst 33258 in gas phase and in aqueous solution
46. Negative ion Wolff rearrangement of some diazoketones: A theoretical mechanistic study
47. Theoretical study of the molecular structure and intramolecular proton transfer in benzohydroxamic acid
48. A DFT-D2 study on Mo4-xCox (x = 0–3) cluster-decorated graphene and the adsorption of SO2F2 and SOF2 on Mo4-decorated graphene
49. Exploration of Choline Chloride Based Type II and Type III Deep Eutectic Solvents: A Computational and Experimental Approach.
50. Structural, electronic, and reactivity parameters of some triorganotin(IV) carboxylates: a DFT analysis
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