619 results on '"Mary, Y. Sheena"'
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2. Understanding Trimipraminium Maleate (TPM) through Spectroscopic, Hirshfeld surface and reactivity analysis: Experimental, DFT and MD studies in different solvents at different temperatures
3. Design and Synthesis of Phenylacridine-Based on Organic Dyes and Its Applications in Dye-Sensitized Solar Cells
4. DFT Investigations on the Interactions Between Pyrimidine Derivatives and Ag/Au/Cu Metal Clusters: Solvation Effects and Reactivity Analysis
5. Sr(II) based one-dimensional coordination polymer as an efficient optical sensor for the detection of nitroaromatic explosives in aqueous medium
6. Spectroscopic and SERS investigations of (E)-3-[(3-methoxybenzylidene) amino]rhodanine – Experimental, DFT and MD analyses in solvents
7. Revealing the adsorption of sulfanilamide on pristine Ag3, Au3, Cu3 and AgAuCu clusters: Sensing mechanism, SERS activity and docking studies by DFT
8. Solvation effects, structural, vibrational analysis, chemical reactivity, nanocages, ELF, LOL, docking and MD simulation on Sitagliptin
9. Cluster formation between an oxadiazole derivative with metal nanoclusters (Ag/Au/Cu), graphene quantum dot sheets, SERS studies, and solvent effects
10. DFT and AIM analysis of the interaction of amiloride (AM) drug with (Be/Ca-O)12 and Ag doped nanocages: A first principle study
11. Investigation of the adsorption and sensor properties of resorcinol (RSL) on X9N9 (X = Al, B, Ga, In) nanorings by DFT and QTAIM analysis with solvent effects
12. Investigation of the interaction of thymine drugs with Be12O12 and Ca12O12 nanocages: A quantum chemical study
13. Adsorption of toremifene on carboxylic acid functionalized N/B-doped coronene: DFT, AIM, solvation, docking and MD analyses
14. Frequency-dependent nonlinear optical response and refractive index investigation of lactone-derived thermochromic compounds
15. DFT, ADME studies and evaluation of the binding with HSA and MAO-B inhibitory potential of protoberberine alkaloids from Guatteria friesiana: theoretical insights of promising candidates for the treatment of Parkinson’s disease
16. Synthesis, crystal structure, antifungal activities, Hirshfeld surface analysis and molecular docking studies of (2-cycloheptylidenehydrazene-1-carbothioamide) and its complex bis(2-cycloheptylidenehydrazene-1-carbothioamide)Zn(II)
17. Concentration dependent SERS profile of p-tolyl 2-acetamido-3-(4-fluorophenyl)propanoate (AFP) in silver colloidal nanohydrosols: Experimental and DFT investigations
18. Insights on adsorption properties of a DNA base, guanine on nano metal cages (Ag24/Au24/Cu24): DFT, SERS, NCI and solvent effects
19. Spectral, thermal, structural and DFT studies of new luminescent heterobimetallic MOF of lead and sodium based on diglycolic acid ligand having unusual coordination environment for photodegradation and antibacterial applications
20. Observations into the reactivity, docking, DFT, and MD simulations of fludarabine and clofarabine in various solvents
21. TD-DFT, DFT, docking, MD simulations, and concentration-dependent SERS investigations of a bioactive trifluoromethyl derivative having human acetylcholinesterase and butyrylcholinesterase in silver colloids
22. Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions
23. SERS spectroscopy for the therapeutic N-butyl-2-isonicotinoylhydrazine-1-carboxamide in silver nanocolloids at different concentrations: Experimental and DFT investigations
24. SERS spectra of a bioactive carboximidamide derivative at different concentrations: Experimental and DFT investigations
25. DFT, TD-DFT and SERS analysis of a bioactive benzohydrazide’s adsorption in silver hydrosols at various concentrations
26. Spectroscopic, reactivity analysis and docking studies of 3-(adamantan-1-yl)-4-(4-fluorophenyl)-1-[(4-phenylpiperazin-1-yl)methyl]-4,5-dihdyro-1H-1,2,4-triazole—5-thione: DFT and MD simulations
27. Insights into solvation, chemical reactivity, structural, vibrational and anti-hypertensive properties of a thiazolopyrimidine derivative by DFT and MD simulations
28. Adsorption of Pyrimidin-2-amine (PA) on Graphene Quantum Dots (GQDs): Non-covalent Interaction Study
29. Synthesis, characterization, molecular docking and molecular dynamics simulations of benzamide derivatives as potential anti-ovarian cancer agents
30. Concentration dependent SERS study of a bioactive methylsulfonyl derivative
31. Experimental spectra, electronic properties (liquid and gaseous phases) and activity against SARS-CoV-2 main protease of Fluphenazine dihydrochloride: DFT and MD simulations
32. Computational study of Pd–Cd bimetallic crystals: Spectroscopic properties, hirshfeld surface analysis, non-covalent interaction, and sensor activity
33. DFT, solvation effects, reactivity and SERS analysis on structural, optical, and vibrational properties of a biomolecule of pyrimidine derivative adsorbed on metal clusters of Ag/Au/Cu
34. Synthesis, crystal structure and anti-tumour activity studies of 4- Tertiarybutylcyclohexanonethiosemicarbazone
35. Understanding the mechanism of thioguanine's binding to Ag6 and bimetallic (Ag3–Au3 and Ag3–Cu3) clusters
36. Development of sulfamethoxazole-succinimide cocrystal by mechanochemical cocrystallization – An insight into spectroscopic, electronic, chemical conformation and physicochemical properties
37. Selective detection of F− ion and SO2 molecule: An experimental and DFT study
38. Spectroscopic analyses on an azatricycloderivative by DFT with different solvents, reactivity analysis and MD simulations
39. An investigation on the molecular structure, interaction with metal clusters, anti-Covid-19 ability of 2-deoxy-D-glucose: DFT calculations, MD and docking simulations
40. Co-crystals of ethenzamide with 2-nitrobenzoic acid - Conformational analysis, MD simulations and DFT investigations
41. Adsorption properties of dacarbazine with graphene/fullerene/metal nanocages – Reactivity, spectroscopic and SERS analysis
42. Structural and Photophysical Studies of Triphenylamine-Based Organic Dyes for Applications in DSSCs: Experimental and DFT Analysis.
43. Investigation of the electronic properties of solvents (water, benzene, methanol) using IEFPCM model, spectroscopic investigation with docking and MD simulations of a thiadiazole derivative with anti-tumor activities
44. Evidence of cluster formation of pyrrole with mixed silver metal clusters, Agx-My (x = 4,5, y = 2/1 and M = Au/Ni/Cu) using DFT/SERS analysis
45. Adsorption behavior and solvent effects of an adamantane-triazole derivative on metal clusters – DFT simulation studies
46. Theoretical investigation on the adsorption of melamine in Al12/B12-N12/P12 fullerene-like nanocages: a platform for ultrasensitive detection of melamine
47. Theoretical study of glycoluril by highly symmetrical magnesium oxide Mg12O12 nanostructure: adsorption, detection, SERS enhancement, and electrical conductivity study
48. Structural and reactivity studies of pravadoline –An ionic liquid, with reference to its wavefunction-relative properties using DFT and MD simulation
49. Surface enhanced Raman scattering investigation of pioglitazone on silver and silver-gold metal substrates – Experimental analysis and theoretical modeling
50. Reactivity properties and adsorption behavior of a triazole derivative – DFT and MD simulation studies
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