328 results on '"Adeyinka, Adedapo S."'
Search Results
2. Author Correction: High throughput computations of the effective removal of liquified gases by novel perchlorate hybrid material
3. 1,2,3-triazole and chiral Schiff base hybrids as potential anticancer agents: DFT, molecular docking and ADME studies
4. Adsorption profiles of chlorinated industrial gases on metal (Cu, Mn and Ni) doped fullerenes using DFT, QTAIM and NCI analysis
5. Ab Initio Study of the Effects of d-Block Metal (Mn, Re, Tc) Encapsulation on the Electronic, Phonon, Thermodynamic, and Gravimetric Hydrogen Capacity of BaXH4 Hydride Perovskites
6. Quantum Chemical Modeling of CH3NH3MX3 (MAM*X3: M* = Sn, Si, Ge; X = Cl, Br, I) Lead-Free Perovskites in Comparison with Lead-Based Perovskite Materials
7. Natural Andrographolide Isolated from Andrographis paniculata as Potent Epileptic Agent: Spectroscopy, Molecular Structure, and Molecular Docking Investigation
8. Detection of cyanogen (NCCN) on Ga-, In-, and Tl-doped aluminium nitride (AlN) nanotube: insights from quantum chemical calculations
9. Modeling the Interactionof F-gases on Ruthenium-Doped Boron Nitridenanotube
10. Quantum capacitances of transition metal-oxides (CoO, CuO, NiO, and ZnO) doped graphene oxide nanosheet: Insight from DFT computation
11. High throughput computations of the effective removal of liquified gases by novel perchlorate hybrid material
12. Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2,2-dichlorovinyldimethylphosphate agrochemical based pollutant
13. Influence of alkaline-earth metals (B = Be, Mg, Ca) doping on the structural, electronic, optoelectronic, thermodynamic, and core-level spectroscopic studies of CsBCl3 halide perovskites
14. Quantum capacitances of alkaline-earth metals: Be, Ca, and Mg integrated on Al12N12 and Al12P12 nanostructured—insight from DFT approach
15. Mn-doped covalent organic framework (COF), graphene, and their nanocomposite (Mn@GP/COF) as sensors for oil-dissolved gases in transformer: A computational study
16. Boron and oxygen decorated Zn-doped aluminum/boron nitride and graphene/boron nitride heterostructures for the adsorption of phosgene gas: Density functional theory outlook
17. Adsorption, excitation analysis, and sensor properties of heteroatoms (S, P, Si) encapsulated gallium nitride nanotube for hexanol application: A computational approach
18. Adsorption, excitation analysis, and the mechanism of tetracycline photodegradation by Ca12O12-PEDOT, Mg12O12-PEDOT, and Zn12O12-PEDOT hybrid materials: Perspective from first-principles study
19. Effects of metals (X = Be, Mg, Ca) encapsulation on the structural, electronic, phonon, and hydrogen storage properties of KXCl3 halide perovskites: Perspective from density functional theory
20. Surface engineering of non-platinum-based electrocatalysts for sustainable hydrogen production: Encapsulation, doping, and decoration approach
21. Molecular modeling of Si60 fullerene and Nb-doped Si60 fullerene nanomaterials for SO2, NO2 and CO2 gas sensing
22. Computational study on the interactions of functionalized [C.sub.24]NC (NC=C, -OH, -N[H.sub.2], -COOH, and B) with chloroethylphenylbutanoic acid
23. Modeling of Al12N12, Mg12O12, Ca12O12, and C23N nanostructured as potential anode materials for sodium-ion battery
24. First-principle study of Cu-, Ag-, and Au-decorated Si-doped carbon quantum dots (Si@CQD) for CO2 gas sensing efficacies
25. Metals (Ga, In) encapsulated aluminum nitride nanotubes (AlNNTs) as nonenzymatic sensors for biomarker volatiles of liver cirrhosis: A computational study
26. Ab-initio investigation of the fundamental properties of metals (X = Be, Mg, and Ca) encapsulated CsXO3 tin-based perovskite materials
27. Theoretical modelling of the structure, reactivity, and the application of Co (II), Cu (II), and Ni (II) Schiff base complexes as sensor materials for phosgene (COCl2) gas
28. Ab-initio study of structural, electronic, phonon, X-ray spectroscopy, and the optoelectronic properties of D-block metals (Cr, Mn, Co, and Ni) substitution of barium oxide based-perovskites
29. Nano-enhanced Drug Delivery of Dacarbazine using Heteroatoms (B, N, P, S) doped Ag-Functionalized Silicene Nanomaterials: Insight from Density Functional Theory
30. Electronic, optical, phonon properties, elastic, and the hydrogen storage density of CsXBr3 (X: Be, Mg, Ca) perovskites: Ab-initio calculations and molecular dynamic (MD) simulation
31. Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drug
32. Metals (B, Ni) encapsulation of graphene/PEDOT hybrid materials for gas sensing applications: A computational study
33. Quantum chemical investigation of the electronic, optoelectronic, X-ray spectroscopy, and hydrogen storage capacity of AHfO3/BAgO3 (A = Cs, Ag; B = Hf, Cs) perovskite materials
34. Adsorption and gas-sensing investigation of oil dissolved gases onto nitrogen and sulfur doped graphene quantum dots
35. Modeling of the structural, optoelectronic, thermodynamic, dynamical stability, and the hydrogen storage density of CsSnX3 (X = O, S, Se and Te) perovskites
36. Investigating the intermolecular interactions in the explicitly solvated complexes of lomustine with water and ethanol
37. Molecular simulation of Cu, Ag, and Au-decorated Molybdenum doped graphene nanoflakes as biosensor for carmustine, an anticancer drug
38. Studies on transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) for the detection and adsorption of acrolein: Insight from DFT approach
39. Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations
40. Molecular hybrid of 1,2,3-triazole and schiff base as potential antibacterial agents: DFT, molecular docking and ADME studies
41. Single-metal (Cu, Ag, Au) encapsulated gallium nitride nanotube (GaNNT) as glucose nonenzymatic nanosensors for monitoring diabetes: Perspective from DFT, visual study, and MD simulation
42. Modeling of Cu, Ag, and Au-decorated Al12Se12 nanostructured as sensor materials for trapping of chlorpyrifos insecticide
43. Functionalized (–HCO, –OH, –NH2) Iridium-doped graphene (Ir@Gp) nanomaterials for enhanced delivery of Piroxicam: Insights from quantum chemical calculations
44. New palladium (II) complexes from halogen substituted Schiff base ligands: Synthesis, spectroscopic, biological activity, density functional theory, and molecular docking investigations
45. Metals (Cu, Ag, Au) encapsulated gallium nitride nanotubes (GaNNTs) as sensors for hexabromodiphenyl ether (HBDE) emerging organic pollutant: A computational study
46. (E)-2-((3-Nitrophenyl)Diazenyl)-3-Oxo-3-Phenylpropanal: Experimental, DFT Studies, and Molecular Docking Investigations
47. Modelling of Aminothiophene-Carbonitrile Derivatives as Potential Drug Candidates for Hepatitis B and C
48. Antitubercolusic Potential of Amino-(formylphenyl) Diazenyl-Hydroxyl and Nitro-Substituted Naphthalene-Sulfonic Acid Derivatives: Experimental and Theoretical Investigations
49. Thiazole-pyrazoline hybrids as potential antimicrobial agent: Synthesis, biological evaluation, molecular docking, DFT studies and POM analysis
50. Fe and Au-codoping of molybdenum carbide (MoC) nanosheet for hydrogen adsorption
Catalog
Books, media, physical & digital resources
Discovery Service for Jio Institute Digital Library
For full access to our library's resources, please sign in.