Rawlings A. Timothy

发表

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

W. Emori, A. Owen, Adedapo S. Adeyinka, 2022, Polycyclic Aromatic Compounds.

Elucidation of collagen amino acid interactions with metals (B, Ni) encapsulated graphene/PEDOT material: Insight from DFT calculations and MD simulation

O. E. Offiong, T. Gber, Anthony M. S. Pembere, 2023, Journal of Molecular Liquids.

Theoretical modeling 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

Adedapo S. Adeyinka, O. E. Offiong, F. Majoumo-Mbe, 2023, Chemical Physics Impact.

Unraveling the inhibitory potential of fatty acids from Cola lepidota seed against monoclonal antibody Fab fragment (9F8) (3VG0) leptin antagonism and restoration of ‘satiety’ in obesity condition: insight from quantum chemical analysis, pharmacokinetics, and molecular docking

Fredrick C. Asogwa, E. Mbim, T. Gber, 2024, Zeitschrift für Physikalische Chemie.

Modeling of Dipeptide Sulfonamides as Anti-Plasmodial Drugs: Synthesis, Characterization, DFT and In Silico Studies

Fredrick C. Asogwa, D. I. Ugwu, T. Gber, 2024, Chemistry Africa.

Investigating the structure, bonding, and energy decomposition analysis of group 10 transition metal carbonyls with substituted terminal germanium chalcogenides [M(CO)3GeX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te) complexes: insight from first-principles calculations

Jisha Mary Thomas, H. Louis, Rawlings A. Timothy, 2023, Journal of Molecular Modeling.

Understanding the influence of alkyl-chains and hetero-atom (C, S, O) doped electron-acceptor fullerene-free benzothiazole for application in organic solar cell: first principle perception

H. Louis, O. E. Offiong, T. Unimuke, 2022, Optical and Quantum Electronics.

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

Adedapo S. Adeyinka, O. E. Offiong, T. Gber, 2023, ChemistrySelect.

X-ray diffraction, Structural analysis, Quantum reactivity studies, molecular interactions, spectroscopic insights and antiepileptic activities of [Cu(C7N4H8O2)2(NO3)(H2O)2]NO3 hybrid material by molecular docking

K. Kaabi, Wijdene Nbili, Rawlings A. Timothy, 2024, Journal of Molecular Structure.

Insight into the crystal structure analysis, vibrational studies, reactivities (MESP, HOMO-LUMO, NBO), and the anticancer activities of ruthenium diazide [Ru(POP)(PPh3)(N3)2] complex by molecular docking approach

O. E. Offiong, E. Agwamba, H. Louis, 2023, Inorganic Chemistry Communications.

Single-crystal X-ray, spectroscopy, quantum chemical calculations, and molecular docking investigation of ruthenium (II) polypyridyl complexes of curcumin as a potential chemotherapy drug in the treatment of malignant glioblastoma (GBM)

A. Lawal, A. Manicum, J. Obaleye, 2023, Chemical Papers.

First-principles study of structure and bonding in Ni-group transition metal carbonyls with terminal tin chalcogenides [M(CO) 3 SnX] (M = Ni, Pd, Pt; X = O, S, Se, and Te) complexes

Jisha Mary Thomas, H. Louis, Patrick M. Utsu, 2023, Molecular Physics.

Novel Cd(II) complex bearing naproxen and imidazole ligands: Synthesis, single-crystal X-ray, structural elucidation, quantum chemical investigation, molecular docking, antioxidant and antimicrobial screening

A. O. Rajee, J. Obaleye, Rawlings A. Timothy, 2024, Polyhedron.