328 results on '"Adeyinka, Adedapo S."'
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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. Detection of cyanogen (NCCN) on Ga-, In-, and Tl-doped aluminium nitride (AlN) nanotube: insights from quantum chemical calculations
7. 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
8. Natural Andrographolide Isolated from Andrographis paniculata as Potent Epileptic Agent: Spectroscopy, Molecular Structure, and Molecular Docking Investigation
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. Mn-doped covalent organic framework (COF), graphene, and their nanocomposite (Mn@GP/COF) as sensors for oil-dissolved gases in transformer: A computational study
14. Boron and oxygen decorated Zn-doped aluminum/boron nitride and graphene/boron nitride heterostructures for the adsorption of phosgene gas: Density functional theory outlook
15. Adsorption, excitation analysis, and sensor properties of heteroatoms (S, P, Si) encapsulated gallium nitride nanotube for hexanol application: A computational approach
16. Adsorption, excitation analysis, and the mechanism of tetracycline photodegradation by Ca12O12-PEDOT, Mg12O12-PEDOT, and Zn12O12-PEDOT hybrid materials: Perspective from first-principles study
17. 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
18. Surface engineering of non-platinum-based electrocatalysts for sustainable hydrogen production: Encapsulation, doping, and decoration approach
19. Molecular modeling of Si60 fullerene and Nb-doped Si60 fullerene nanomaterials for SO2, NO2 and CO2 gas sensing
20. 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
21. Quantum capacitances of alkaline-earth metals: Be, Ca, and Mg integrated on Al12N12 and Al12P12 nanostructured—insight from DFT approach
22. First-principle study of Cu-, Ag-, and Au-decorated Si-doped carbon quantum dots (Si@CQD) for CO2 gas sensing efficacies
23. Metals (Ga, In) encapsulated aluminum nitride nanotubes (AlNNTs) as nonenzymatic sensors for biomarker volatiles of liver cirrhosis: A computational study
24. Ab-initio investigation of the fundamental properties of metals (X = Be, Mg, and Ca) encapsulated CsXO3 tin-based perovskite materials
25. 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
26. 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
27. Nano-enhanced Drug Delivery of Dacarbazine using Heteroatoms (B, N, P, S) doped Ag-Functionalized Silicene Nanomaterials: Insight from Density Functional Theory
28. 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
29. Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drug
30. Metals (B, Ni) encapsulation of graphene/PEDOT hybrid materials for gas sensing applications: A computational study
31. 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
32. Adsorption and gas-sensing investigation of oil dissolved gases onto nitrogen and sulfur doped graphene quantum dots
33. Modeling of the structural, optoelectronic, thermodynamic, dynamical stability, and the hydrogen storage density of CsSnX3 (X = O, S, Se and Te) perovskites
34. Investigating the intermolecular interactions in the explicitly solvated complexes of lomustine with water and ethanol
35. Computational study on the interactions of functionalized [C.sub.24]NC (NC=C, -OH, -N[H.sub.2], -COOH, and B) with chloroethylphenylbutanoic acid
36. Molecular simulation of Cu, Ag, and Au-decorated Molybdenum doped graphene nanoflakes as biosensor for carmustine, an anticancer drug
37. Studies on transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) for the detection and adsorption of acrolein: Insight from DFT approach
38. Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations
39. Molecular hybrid of 1,2,3-triazole and schiff base as potential antibacterial agents: DFT, molecular docking and ADME studies
40. 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
41. Modeling of Cu, Ag, and Au-decorated Al12Se12 nanostructured as sensor materials for trapping of chlorpyrifos insecticide
42. Functionalized (–HCO, –OH, –NH2) Iridium-doped graphene (Ir@Gp) nanomaterials for enhanced delivery of Piroxicam: Insights from quantum chemical calculations
43. Modeling of Al12N12, Mg12O12, Ca12O12, and C23N nanostructured as potential anode materials for sodium-ion battery
44. (E)-2-((3-Nitrophenyl)Diazenyl)-3-Oxo-3-Phenylpropanal: Experimental, DFT Studies, and Molecular Docking Investigations
45. New palladium (II) complexes from halogen substituted Schiff base ligands: Synthesis, spectroscopic, biological activity, density functional theory, and molecular docking investigations
46. Metals (Cu, Ag, Au) encapsulated gallium nitride nanotubes (GaNNTs) as sensors for hexabromodiphenyl ether (HBDE) emerging organic pollutant: A computational study
47. Thiazole-pyrazoline hybrids as potential antimicrobial agent: Synthesis, biological evaluation, molecular docking, DFT studies and POM analysis
48. Fe and Au-codoping of molybdenum carbide (MoC) nanosheet for hydrogen adsorption
49. Single metal-doped silicon (Si59X; X = Nb, Mo, Y, Zr) nanostructured as nanosensors for N-Nitrosodimethylamine (NDMA) pollutant: Intuition from computational study
50. Investigation of the site-specific binding interactions and sensitivity of ochratoxin with aluminum nitride (Al12N12) nanoclusters. An intuition from Quantum Chemical Calculations
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