All Stories

  1. Copper-based electrochemical sensor derived from halogen-substituted Schiff base for selective detection of neurotransmitter dopamine: Insight from DFT and docking analysis

    Article • Results in Chemistry, November 2025, Elsevier

    Adedapo Adeyinka

  2. Retraction Note: High throughput computations of the effective removal of liquified gases by novel perchlorate hybrid material

    Article • Scientific Reports, October 2025, Springer Science + Business Media

    Adedapo Adeyinka

  3. Synthesis, Characterization, Biological Evaluation, and Computational Study of Mo(VI) Complexes Derived from Hydrazone Schiff Base Ligands

    Article • ChemistrySelect, September 2025, Wiley

    Adedapo Adeyinka

  4. Synthesis, Spectral Properties, Crystal Structure and DFT Studies of 2-((1-Phenyl-1H-1,2,3-triazol-4-yl)methoxy)benzonitrile

    Article • Structural Chemistry, June 2025, Springer Science + Business Media

    Adedapo Adeyinka

  5. Abstract 5587: In silico and in vitro analysis of imiquimod as a potential tankyrase 2 inhibitor in wnt-active cancers

    Article • Cancer Research, April 2025, American Association for Cancer Research (AACR)

    Adedapo Adeyinka

  6. Evaluation of Polar Substituted Schiff Bases and 1,2,3‐Triazole Hybrids as Anticancer Agents

    Article • Chemistry & Biodiversity, April 2025, Wiley

    Adedapo Adeyinka

  7. Lanthanides and their complexes/nanoparticles: A review of cancer diagnosis, therapeutics, toxicity considerations, and clinical trials

    Article • Journal of Drug Delivery Science and Technology, March 2025, Elsevier

    Adedapo Adeyinka

  8. Expression of concern “Modeling of Cu, Ag, and Au-decorated Al12Se12 nanostructured as sensor materials for trapping of chlorpyrifos insecticide” [Comput. Theoret. Chem. 1226 (2023) 114218]

    Article • Computational and Theoretical Chemistry, February 2025, Elsevier

    Adedapo Adeyinka

  9. RETRACTION: Modelling of Tungsten (C 59  W), Osmium (C 59 Os), and Platinum (C 59 Pt) Doped Fullere...

    Article • ChemistrySelect, February 2025, Wiley

    Adedapo Adeyinka

  10. RETRACTION: Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X = As, Ga, Ge) as Biosensors For Uric Acid (UA)

    Article • ChemistrySelect, February 2025, Wiley

    Adedapo Adeyinka

  11. A Computational Study of New Glitazones‐Sulphonylureas Hybrids as Potential Antidiabetic Agents

    Article • ChemistrySelect, January 2025, Wiley

    Adedapo Adeyinka

  12. Triazine–Salicylate–Aniline Hybrids as Potential Anticancer Agents: Virtual Molecular Hybridization, ADMET, Molecular Docking, Molecular Dynamics, MMGBSA and DFT Studies

    Article • Journal of Chemistry, January 2025, Wiley

    Adedapo Adeyinka

  13. Retraction: Adsorption and sensor performance of transition metal-decorated zirconium-doped silicon carbide nanotubes for NO2 gas application: a computational insight

    Article • RSC Advances, January 2025, Royal Society of Chemistry

    Adedapo Adeyinka

  14. Advances, challenges, and perspectives in developing CuInX2 (X = S, Se) nanomaterials for solar energy conversion applications

    Article • Journal of Materials Chemistry A, January 2025, Royal Society of Chemistry

    Adedapo Adeyinka

  15. Retraction: Heteroatoms chemical tailoring of aluminum nitrite nanotubes as biosensors for 5-hydroxyindole acetic acid (a biomarker for carcinoid tumors): insights from a computational study

    Article • Molecular Systems Design & Engineering, January 2025, Royal Society of Chemistry

    Adedapo Adeyinka

  16. Retraction: Yttrium- and zirconium-decorated Mg12O12–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH2N2) gas

    Article • RSC Advances, January 2025, Royal Society of Chemistry

    Adedapo Adeyinka

  17. Foliar Application of Thidiazuron Alleviates Cd Toxicity by Modulating Stress Enzyme Activities and Stimulating Pigment Biosynthesis in Cajanus cajan (L.)

    Article • Journal of Plant Growth Regulation, December 2024, Springer Science + Business Media

    Adedapo Adeyinka

  18. Retraction of “Probing the Reactions of Thiourea (CH4N2S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C59X)”

    Article • ACS Omega, November 2024, American Chemical Society (ACS)

    Adedapo Adeyinka

  19. Hybrid Molecules Containing Methotrexate, Vitamin D, and Platinum Derivatives: Synthesis, Characterization, In Vitro Cytotoxicity, In Silico ADME Docking, Molecular Docking and Dynamics

    Article • Chemistry & Biodiversity, November 2024, Wiley

    Adedapo Adeyinka

  20. Author Correction: High throughput computations of the effective removal of liquified gases by novel perchlorate hybrid material

    Article • Scientific Reports, August 2024, Springer Science + Business Media

    Adedapo Adeyinka

  21. Surface Segregation in Pt3Nb and Pt3Ti using Density Functional Theory-based Methods

    Article • July 2024, Bentham Science Publishers

    Adedapo Adeyinka

  22. Novel engineering of single-metals (TM: Cr, Mo, W) chemical tailoring of Pt-encapsulated fullerenes (Pt@C59TM) as dual sensors for H2CO and H2S gases: A theoretical study

    Article • Chemical Papers, June 2024, Springer Science + Business Media

    Adedapo Adeyinka

  23. RETRACTED: Quantum capacitances of transition metal-oxides (CoO, CuO, NiO, and ZnO) doped graphene oxide nanosheet: Insight from DFT computation

    Article • Chemical Physics Impact, June 2024, Elsevier

    Adedapo Adeyinka

  24. Retraction of “Metal-Doped Al12N12X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation”

    Article • The Journal of Physical Chemistry B, April 2024, American Chemical Society (ACS)

    Adedapo Adeyinka

  25. 1,2,3-triazole and chiral Schiff base hybrids as potential anticancer agents: DFT, molecular docking and ADME studies

    Article • Scientific Reports, March 2024, Springer Science + Business Media

    Adedapo Adeyinka

  26. Adsorption, excitation analysis, and sensor properties of heteroatoms (S, P, Si) encapsulated gallium nitride nanotube for hexanol application: A computational approach

    Article • Materials Today Communications, March 2024, Elsevier

    Adedapo Adeyinka

  27. RETRACTED: Boron and oxygen decorated Zn-doped aluminum/boron nitride and graphene/boron nitride heterostructures for the adsorption of phosgene gas: Density functional theory outlook

    Article • Computational and Theoretical Chemistry, March 2024, Elsevier

    Adedapo Adeyinka

  28. Mn-doped covalent organic framework (COF), graphene, and their nanocomposite (Mn@GP/COF) as sensors for oil-dissolved gases in transformer: A computational study

    Article • Materials Today Communications, March 2024, Elsevier

    Adedapo Adeyinka

  29. Detection of cyanogen (NCCN) on Ga-, In-, and Tl-doped aluminium nitride (AlN) nanotube: insights from quantum chemical calculations

    Article • Journal of Nanoparticle Research, February 2024, Springer Science + Business Media

    Adedapo Adeyinka

  30. Detection of C6H6, CO2, and H2S gases on arsenic (As) and cobalt (Co) doped quantum dots (QDs) nanostructured materials

    Article • Zeitschrift für Physikalische Chemie, January 2024, De Gruyter

    Adedapo Adeyinka

  31. Adsorption, excitation analysis, and the mechanism of tetracycline photodegradation by Ca12O12-PEDOT, Mg12O12-PEDOT, and Zn12O12-PEDOT hybrid materials: Perspective from first-principles study

    Article • Materials Chemistry and Physics, January 2024, Elsevier

    Adedapo Adeyinka

  32. 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

    Article • International Journal of Hydrogen Energy, January 2024, Elsevier

    Adedapo Adeyinka

  33. Surface engineering of non-platinum-based electrocatalysts for sustainable hydrogen production: Encapsulation, doping, and decoration approach

    Article • International Journal of Hydrogen Energy, January 2024, Elsevier

    Adedapo Adeyinka

  34. Adsorption and sensor performance of transition metal-decorated zirconium-doped silicon carbide nanotubes for NO2 gas application: a computational insight

    Article • RSC Advances, January 2024, Royal Society of Chemistry

    Adedapo Adeyinka

  35. Heteroatoms chemical tailoring of aluminum nitrite nanotubes as biosensors for 5-hydroxyindole acetic acid (a biomarker for carcinoid tumors): insights from a computational study

    Article • Molecular Systems Design & Engineering, January 2024, Royal Society of Chemistry

    Adedapo Adeyinka

  36. Molecular modeling of Si60 fullerene and Nb-doped Si60 fullerene nanomaterials for SO2, NO2 and CO2 gas sensing

    Article • Materials Science and Engineering B, January 2024, Elsevier

    Adedapo Adeyinka

  37. Assessing the Performance of Transition Metals (M = Hf, Ti, and Zr) Decorated Silicon Carbide Nanotubes (M@SiCNTs) for Hydrogen Storage Applications: Insights from Theoretical Calculations

    Article • ACS Applied Energy Materials, December 2023, American Chemical Society (ACS)

    Adedapo Adeyinka

  38. Ab-initio investigation of the fundamental properties of metals (X = Be, Mg, and Ca) encapsulated CsXO3 tin-based perovskite materials

    Article • Results in Optics, December 2023, Elsevier

    Adedapo Adeyinka

  39. Metals (B, Ni) encapsulation of graphene/PEDOT hybrid materials for gas sensing applications: A computational study

    Article • Talanta Open, December 2023, Elsevier

    Adedapo Adeyinka

  40. 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

    Article • Chemical Physics Impact, December 2023, Elsevier

    Adedapo Adeyinka

  41. Adsorption and gas-sensing investigation of oil dissolved gases onto nitrogen and sulfur doped graphene quantum dots

    Article • Chemical Physics Impact, December 2023, Elsevier

    Adedapo Adeyinka

  42. 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

    Article • Journal of Physics and Chemistry of Solids, December 2023, Elsevier

    Adedapo Adeyinka

  43. Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drug

    Article • Chemical Physics Impact, December 2023, Elsevier

    Adedapo Adeyinka

  44. Investigating the intermolecular interactions in the explicitly solvated complexes of lomustine with water and ethanol

    Article • Chemical Physics Impact, December 2023, Elsevier

    Adedapo Adeyinka

  45. Metals (Ga, In) encapsulated aluminum nitride nanotubes (AlNNTs) as nonenzymatic sensors for biomarker volatiles of liver cirrhosis: A computational study

    Article • Journal of Molecular Liquids, December 2023, Elsevier

    Adedapo Adeyinka

  46. RETRACTED: Nano-enhanced Drug Delivery of Dacarbazine using Heteroatoms (B, N, P, S) doped Ag-Functionalized Silicene Nanomaterials: Insight from Density Functional Theory

    Article • Chemical Physics Impact, December 2023, Elsevier

    Adedapo Adeyinka

  47. 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

    Article • Results in Chemistry, December 2023, Elsevier

    Adedapo Adeyinka

  48. RETRACTED: 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

    Article • Chemical Physics Impact, December 2023, Elsevier

    Adedapo Adeyinka

  49. Adsorption profiles of chlorinated industrial gases on metal (Cu, Mn and Ni) doped fullerenes using DFT, QTAIM and NCI analysis

    Article • Chemical Papers, November 2023, Springer Science + Business Media

    Adedapo Adeyinka

  50. Adsorption of pentabromodiphenylether pollutant by metals (Si, Ge, Sn) encapsulated Zn12O12 nanoclusters: a computational study

    Article • Zeitschrift für Physikalische Chemie, November 2023, De Gruyter

    Adedapo Adeyinka

  51. RETRACTED: Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

    Article • ChemistrySelect, November 2023, Wiley

    Adedapo Adeyinka

  52. Impact of Polythiophene ((C4H4S)n; n = 3, 5, 7, 9) Units on the Adsorption, Reactivity, and Photodegradation Mechanism of Tetracycline by Ti-Doped Graphene/Boron Nitride (Ti@GP_BN) Nanocomposite Materials:...

    Article • ACS Omega, October 2023, American Chemical Society (ACS)

    Adedapo Adeyinka

  53. 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

    Article • Journal of Electronic Materials, October 2023, Springer Science + Business Media

    Adedapo Adeyinka

  54. Molecular simulation of Cu, Ag, and Au-decorated Molybdenum doped graphene nanoflakes as biosensor for carmustine, an anticancer drug

    Article • Materials Science in Semiconductor Processing, October 2023, Elsevier

    Adedapo Adeyinka

  55. Studies on transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) for the detection and adsorption of acrolein: Insight from DFT approach

    Article • Materials Science and Engineering B, October 2023, Elsevier

    Adedapo Adeyinka

  56. Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations

    Article • Computational and Theoretical Chemistry, September 2023, Elsevier

    Adedapo Adeyinka

  57. Functionalized (–HCO, –OH, –NH2) Iridium-doped graphene (Ir@Gp) nanomaterials for enhanced delivery of Piroxicam: Insights from quantum chemical calculations

    Article • Journal of Molecular Liquids, August 2023, Elsevier

    Adedapo Adeyinka

  58. Molecular hybrid of 1,2,3-triazole and schiff base as potential antibacterial agents: DFT, molecular docking and ADME studies

    Article • Journal of Molecular Structure, August 2023, Elsevier

    Adedapo Adeyinka

  59. 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

    Article • Journal of Molecular Liquids, August 2023, Elsevier

    Adedapo Adeyinka

  60. Hydrogenation of furfural-to-furfuryl alcohol over La-based inorganic perovskites: A study of oxygen vacancies as catalytic descriptors

    Article • Catalysis Communications, August 2023, Elsevier

    Adedapo Adeyinka

  61. Modeling of Cu, Ag, and Au-decorated Al12Se12 nanostructured as sensor materials for trapping of chlorpyrifos insecticide

    Article • Computational and Theoretical Chemistry, August 2023, Elsevier

    Adedapo Adeyinka

  62. First-principle study of Cu-, Ag-, and Au-decorated Si-doped carbon quantum dots (Si@CQD) for CO2 gas sensing efficacies

    Article • Journal of Molecular Modeling, July 2023, Springer Science + Business Media

    Adedapo Adeyinka

  63. RETRACTED ARTICLE: High throughput computations of the effective removal of liquified gases by novel perchlorate hybrid material

    Article • Scientific Reports, July 2023, Springer Science + Business Media

    Adedapo Adeyinka

  64. Metals (Cu, Ag, Au) encapsulated gallium nitride nanotubes (GaNNTs) as sensors for hexabromodiphenyl ether (HBDE) emerging organic pollutant: A computational study

    Article • Journal of Saudi Chemical Society, July 2023, Springer Science + Business Media

    Adedapo Adeyinka

  65. New palladium (II) complexes from halogen substituted Schiff base ligands: Synthesis, spectroscopic, biological activity, density functional theory, and molecular docking investigations

    Article • Inorganica Chimica Acta, July 2023, Elsevier

    Adedapo Adeyinka

  66. Thiazole-pyrazoline hybrids as potential antimicrobial agent: Synthesis, biological evaluation, molecular docking, DFT studies and POM analysis

    Article • Journal of Molecular Structure, June 2023, Elsevier

    Adedapo Adeyinka

  67. Effects of alkali-metals (X = Li, Na, K) doping on the electronic, optoelectronic, thermodynamic, and X-ray spectroscopic properties of X–SnI3 halide perovskites

    Article • Computational Condensed Matter, June 2023, Elsevier

    Adedapo Adeyinka

  68. Fe and Au-codoping of molybdenum carbide (MoC) nanosheet for hydrogen adsorption

    Article • Materials Science in Semiconductor Processing, June 2023, Elsevier

    Adedapo Adeyinka

  69. Investigation of the site-specific binding interactions and sensitivity of ochratoxin with aluminum nitride (Al12N12) nanoclusters. An intuition from Quantum Chemical Calculations

    Article • Chemical Physics Impact, June 2023, Elsevier

    Adedapo Adeyinka

  70. Single metal-doped silicon (Si59X; X = Nb, Mo, Y, Zr) nanostructured as nanosensors for N-Nitrosodimethylamine (NDMA) pollutant: Intuition from computational study

    Article • Materials Today Communications, June 2023, Elsevier

    Adedapo Adeyinka

  71. Molecular Simulation of the Interaction of Diclofenac with Halogen (F, Cl, Br)-Encapsulated Ga12As12 Nanoclusters

    Article • ACS Omega, May 2023, American Chemical Society (ACS)

    Adedapo Adeyinka

  72. Spectroscopic, structural, and intermolecular interactions of 4-(2-hydroxy-3-methoxybenzylideneamino)-N-(5-methylisoxazol-3-yl)benzenesulfonamide enol-imine and keto-amine isomers

    Article • Journal of Molecular Structure, May 2023, Elsevier

    Adedapo Adeyinka

  73. Molecular Modeling of Cu-, Ag-, and Au-Decorated Aluminum Nitride Nanotubes for Hydrogen Storage Application

    Article • ACS Applied Energy Materials, April 2023, American Chemical Society (ACS)

    Adedapo Adeyinka

  74. 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

    Article • Chemistry Africa, April 2023, Springer Science + Business Media

    Adedapo Adeyinka

  75. Natural Andrographolide Isolated from Andrographis paniculata as Potent Epileptic Agent: Spectroscopy, Molecular Structure, and Molecular Docking Investigation

    Article • Chemistry Africa, April 2023, Springer Science + Business Media

    Adedapo Adeyinka

  76. Interaction of 5-Fluorouracil on the Surfaces of Pristine and Functionalized Ca12O12 Nanocages: An Intuition from DFT

    Article • ACS Omega, April 2023, American Chemical Society (ACS)

    Adedapo Adeyinka

  77. Computational study on nickel doped encapsulated Mg, K, Ca on pristine C24 nanocage for gas sensing applications

    Article • Materials Science in Semiconductor Processing, April 2023, Elsevier

    Adedapo Adeyinka

  78. 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

    Article • Journal of Materials Science, April 2023, Springer Science + Business Media

    Adedapo Adeyinka

  79. Modeling the Interactionof F-gases on Ruthenium-Doped Boron Nitridenanotube

    Article • Chemistry Africa, March 2023, Springer Science + Business Media

    Adedapo Adeyinka

  80. Quantum capacitances of alkaline-earth metals: Be, Ca, and Mg integrated on Al12N12 and Al12P12 nanostructured—insight from DFT approach

    Article • Monatshefte für Chemie - Chemical Monthly, March 2023, Springer Science + Business Media

    Adedapo Adeyinka

  81. Heteroatoms (B, N, and P) doped on nickel-doped graphene for phosgene (COCl2) adsorption: insight from theoretical calculations

    Article • Materials Today Sustainability, March 2023, Elsevier

    Adedapo Adeyinka

  82. Pristine fullerene (C24) metals (Mo, Fe, Au) engineered nanostructured materials as an efficient electro-catalyst for hydrogen evolution reaction (HER): A density functional theory (DFT) study

    Article • Materials Chemistry and Physics, March 2023, Elsevier

    Adedapo Adeyinka

  83. Synthesis and computational investigation of N,N-dimethyl-4-[(Z)-(phenylimino)methyl]aniline derivatives: Biological and quantitative structural activity relationship studies

    Article • Journal of Molecular Structure, March 2023, Elsevier

    Adedapo Adeyinka

  84. Synthesis, antibacterial activities, cytotoxicity, and molecular docking studies of Salicyledene derivatives

    Article • Journal of Molecular Structure, March 2023, Elsevier

    Adedapo Adeyinka

  85. Trapping of dichlorosilane (H2SiCl2) gas by transition metals doped fullerene nanostructured materials

    Article • Journal of the Indian Chemical Society, March 2023, Elsevier

    Adedapo Adeyinka

  86. Sensor behavior of transition-metals (X = Ag, Au, Pd, and Pt) doped Zn11-X-O12 nanostructured materials for the detection of serotonin

    Article • Materials Today Communications, March 2023, Elsevier

    Adedapo Adeyinka

  87. Modeling the structural, electronic, optoelectronic, thermodynamic, and core-level spectroscopy of X–SnO3 (X=Ag, Cs, Hf) perovskites

    Article • Computational and Theoretical Chemistry, February 2023, Elsevier

    Adedapo Adeyinka

  88. Synthesis, Vibrational Analysis, Electronic Structure Property Investigation and Molecular Simulation of Sulphonamide‐Based Carboxamides against Plasmodium Species

    Article • ChemistrySelect, February 2023, Wiley

    Adedapo Adeyinka

  89. Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C23X)

    Article • ChemistrySelect, January 2023, Wiley

    Adedapo Adeyinka

  90. Toward Site-Specific Interactions of nH2 (n = 1–4) with Ga12As12 Nanostructured for Hydrogen Storage Applications

    Article • Energy & Fuels, January 2023, American Chemical Society (ACS)

    Adedapo Adeyinka

  91. Computational Study of the Interaction of C12P12 and C12N12 Nanocages with Alendronate Drug Molecule

    Article • ChemistrySelect, January 2023, Wiley

    Adedapo Adeyinka

  92. RETRACTED: Modelling of Tungsten (C59W), Osmium (C59Os), and Platinum (C59Pt) Doped Fullerenes for Drug Delivery of Biguanides (BNG) and Metformin (MET): DFT Perspective

    Article • ChemistrySelect, January 2023, Wiley

    Adedapo Adeyinka

  93. Heteroatoms (B, N, S) doped quantum dots as potential drug delivery system for isoniazid: insight from DFT, NCI, and QTAIM

    Article • Heliyon, January 2023, Elsevier

    Adedapo Adeyinka

  94. Computational study on the interactions of functionalized C24NC (NC=C, –OH, –NH2, –COOH, and B) with chloroethylphenylbutanoic acid

    Article • Canadian Journal of Chemistry, January 2023, Canadian Science Publishing

    Adedapo Adeyinka

  95. First-principles study of adsorption and sensing properties of Re and Tc-doped gallium nitride nanotube (GaNNT) for oil-dissolved gases

    Article • Results in Chemistry, January 2023, Elsevier

    Adedapo Adeyinka

  96. Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH3, PH3and NH3gases

    Article • RSC Advances, January 2023, Royal Society of Chemistry

    Adedapo Adeyinka

  97. Synthesis, characterization, biological evaluation, DFT and molecular docking studies of (Z)-2-((2-bromo-4-chlorophenyl)imino)methyl)-4-chlorophenol and its Co(ii), Ni(ii), Cu(ii), and Zn(ii) complexes

    Article • New Journal of Chemistry, January 2023, Royal Society of Chemistry

    Adedapo Adeyinka

  98. Yttrium- and zirconium-decorated Mg12O12–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH2N2) gas

    Article • RSC Advances, January 2023, Royal Society of Chemistry

    Adedapo Adeyinka

  99. Investigation on the molecular, electronic and spectroscopic properties of rosmarinic acid: an intuition from an experimental and computational perspective

    Article • Journal of Biomolecular Structure and Dynamics, December 2022, Taylor & Francis

    Adedapo Adeyinka

  100. Anti-inflammatory biomolecular activity of chlorinated-phenyldiazenyl-naphthalene-2-sulfonic acid derivatives: perception from DFT, molecular docking, and molecular dynamic simulation

    Article • Journal of Biomolecular Structure and Dynamics, December 2022, Taylor & Francis

    Adedapo Adeyinka

  101. Assessing the Performance of Al12N12 and Al12P12 Nanostructured Materials for Alkali Metal Ion (Li, Na, K) Batteries

    Article • ACS Omega, December 2022, American Chemical Society (ACS)

    Adedapo Adeyinka

  102. Synthesis, Characterization and Theoretical Investigations on the Molecular Structure, Electronic Property and anti-Trypanosomal Activity of Benzenesulphonamide-Based Carboxamide and Its Derivatives

    Article • Polycyclic Aromatic Compounds, December 2022, Taylor & Francis

    Adedapo Adeyinka

  103. RETRACTED: Hydrogen storage capacity of C12X12 (X = N, P, and Si)

    Article • Chemical Physics Impact, December 2022, Elsevier

    Adedapo Adeyinka

  104. Synthesis, vibrational analysis, molecular property investigation, and molecular docking of new benzenesulphonamide-based carboxamide derivatives against Plasmodium falciparum

    Article • Journal of Molecular Structure, December 2022, Elsevier

    Adedapo Adeyinka

  105. Detection of hydrogen fluoride (HF) gas by Mg12O11-X (X = S, P, N, and B) nanosurfaces

    Article • Chemical Physics Impact, December 2022, Elsevier

    Adedapo Adeyinka

  106. Modeling of pristine, Ir- and Au-decorated C60 fullerenes as sensors for detection of hydroxyurea and nitrosourea drugs

    Article • Journal of Environmental Chemical Engineering, December 2022, Elsevier

    Adedapo Adeyinka

  107. Structural benchmarking, density functional theory simulation, spectroscopic investigation and molecular docking of N-(1H-pyrrol-2-yl) methylene)-4-methylaniline as castration-resistant prostate cancer chemotherapeutic agent

    Article • Chemical Physics Impact, December 2022, Elsevier

    Adedapo Adeyinka

  108. Modeling of Al12N12, Mg12O12, Ca12O12, and C23N nanostructured as potential anode materials for sodium-ion battery

    Article • Journal of Solid State Electrochemistry, October 2022, Springer Science + Business Media

    Adedapo Adeyinka

  109. Isolation, characterization, molecular electronic structure investigation, and in-silico modeling of the anti-inflammatory potency of trihydroxystilbene

    Article • Journal of Molecular Structure, October 2022, Elsevier

    Adedapo Adeyinka

  110. Spectroscopic (UV–vis, FT-IR, FT-Raman, and NMR) analysis, structural benchmarking, molecular properties, and the in-silico cerebral anti-ischemic activity of 2-amino-6-ethoxybenzothiazole

    Article • Journal of Molecular Structure, October 2022, Elsevier

    Adedapo Adeyinka

  111. Modeling of Mg12O11–X (X = B, N, P and S) Nanostructured Materials as Sensors for Melamine (C3H6N6)

    Article • Journal of Computational Biophysics and Chemistry, September 2022, World Scientific Pub Co Pte Lt

    Adedapo Adeyinka

  112. Modelling of Aminothiophene-Carbonitrile Derivatives as Potential Drug Candidates for Hepatitis B and C

    Article • Iranian Journal of Science and Technology Transactions A Science, September 2022, Springer Science + Business Media

    Adedapo Adeyinka

  113. Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca12O12 Nanostructured Material

    Article • ACS Omega, September 2022, American Chemical Society (ACS)

    Adedapo Adeyinka

  114. RETRACTED: Probing the Reactions of Thiourea (CH4N2S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C59X)

    Article • ACS Omega, September 2022, American Chemical Society (ACS)

    Adedapo Adeyinka

  115. Electrocatalytic activity of metal encapsulated, doped, and engineered fullerene-based nanostructured materials towards hydrogen evolution reaction

    Article • Scientific Reports, September 2022, Springer Science + Business Media

    Adedapo Adeyinka

  116. (E)-2-((3-Nitrophenyl)Diazenyl)-3-Oxo-3-Phenylpropanal: Experimental, DFT Studies, and Molecular Docking Investigations

    Article • Chemistry Africa, September 2022, Springer Science + Business Media

    Adedapo Adeyinka

  117. Antimalarial potential of naphthalene-sulfonic acid derivatives: Molecular electronic properties, vibrational assignments, and in-silico molecular docking studies

    Article • Journal of Molecular Structure, September 2022, Elsevier

    Adedapo Adeyinka

  118. Electronic structure theory investigation on the electrochemical properties of cyclohexanone derivatives as organic carbonyl-based cathode material for lithium-ion batteries

    Article • Arabian Journal of Chemistry, September 2022, Scientific Scholar

    Adedapo Adeyinka

  119. Molecular Modeling of the Spectroscopic, Structural, and Bioactive Potential of Tetrahydropalmatine: Insight from Experimental and Theoretical Approach

    Article • Polycyclic Aromatic Compounds, August 2022, Taylor & Francis

    Adedapo Adeyinka

  120. Antitubercolusic Potential of Amino-(formylphenyl) Diazenyl-Hydroxyl and Nitro-Substituted Naphthalene-Sulfonic Acid Derivatives: Experimental and Theoretical Investigations

    Article • Chemistry Africa, August 2022, Springer Science + Business Media

    Adedapo Adeyinka

  121. Modeling of Ca12O12, Mg12O12, and Al12N12 nanostructured materials as sensors for phosgene (Cl2CO)

    Article • Materials Today Communications, August 2022, Elsevier

    Adedapo Adeyinka

  122. Theoretical analysis of novel metal-free organic compounds,

    Article • Energies, July 2022, MDPI AG

    Prof Nomampondo Penelope Magwa, Adedapo Adeyinka

  123. Spectroscopic, conformational analysis, structural benchmarking, excited state dynamics, and the photovoltaic properties of Enalapril and Lisinopril

    Article • Journal of the Indian Chemical Society, July 2022, Elsevier

    Adedapo Adeyinka

  124. Synthesis, Characterization, DFT and Photocatalytic Studies of a New Pyrazine Cadmium(II) Tetrakis(4-methoxy-phenyl)-porphyrin Compound

    Article • Molecules, June 2022, MDPI AG

    Adedapo Adeyinka

  125. Meta-Hybrid Density Functional Theory Prediction of the Reactivity, Stability, and IGM of Azepane, Oxepane, Thiepane, and Halogenated Cycloheptane

    Article • ACS Omega, April 2022, American Chemical Society (ACS)

    Adedapo Adeyinka

  126. Exploring steric and electronic parameters of biaryl phosphacycles

    Article • New Journal of Chemistry, January 2022, Royal Society of Chemistry

    Adedapo Adeyinka

  127. In-Silico Investigation on Chloroquine Derivatives: A Potential Anti-COVID-19 Main Protease

    Article • Biointerface Research in Applied Chemistry, December 2021, AMG Transcend Association

    Adedapo Adeyinka

  128. A theoretical investigation of decorated novel triazoles as DSSCs in PV devices

    Article • Journal of Molecular Modeling, November 2021, Springer Science + Business Media

    Adedapo Adeyinka

  129. Easily Prepared Mono(N,N‐dialkylamino)phosphine Palladium(II) Complexes: Structural and Catalytic Evaluation

    Article • European Journal of Inorganic Chemistry, June 2021, Wiley

    Adedapo Adeyinka

  130. Effect of dz2 orbital electron-distribution of La-based inorganic perovskites on surface kinetics of a model reaction

    Article • Inorganic Chemistry Frontiers, January 2021, Royal Society of Chemistry

    Adedapo Adeyinka

  131. Synthesis, characterisation and DFT studies of [3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl](phenyl)methanone derivatives

    Article • Results in Chemistry, January 2021, Elsevier

    Adedapo Adeyinka

  132. Competition reaction-based prediction of polyamines’ stepwise protonation constants: a case study involving 1,4,7,10-tetraazadecane (2,2,2-tet)

    Article • Theoretical Chemistry Accounts, April 2016, Springer Science + Business Media

    Adedapo Adeyinka

  133. Structural-topological preferences and protonation sequence of aliphatic polyamines: a theoretical case study of tetramine trien

    Article • Journal of Molecular Modeling, June 2015, Springer Science + Business Media

    Adedapo Adeyinka

  134. Evaluating common QTAIM and NCI interpretations of the electron density concentration through IQA interaction energies and 1D cross-sections of the electron and deformation density distributions

    Article • Computational and Theoretical Chemistry, February 2015, Elsevier

    Adedapo Adeyinka

  135. 2,2′-(Piperazine-1,4-diyl)diethanaminium bis(2-hydroxybenzoate)

    Article • Acta Crystallographica Section E Structure Reports Online, July 2012, International Union of Crystallography

    Adedapo Adeyinka

  136. 2,2′-(Piperazine-1,4-diyl)diethanaminium dibenzoate

    Article • Acta Crystallographica Section E Structure Reports Online, July 2012, International Union of Crystallography

    Adedapo Adeyinka

  137. 3,6-Diazaoctane-1,8-diaminium diiodide

    Article • Acta Crystallographica Section E Structure Reports Online, July 2012, International Union of Crystallography

    Adedapo Adeyinka