| Understanding the lithiation mechanisms of pyrenetetrone-based carbonyl compound as cathode material for lithium-ion battery: Insight from first principle density functional theory H Louis, TE Gber, FC Asogwa, EA Eno, TO Unimuke, VM Bassey, BI Ita Materials Chemistry and Physics 278, 125518, 2022 | 105 | 2022 |
| Antimalarial potential of naphthalene-sulfonic acid derivatives: Molecular electronic properties, vibrational assignments, and in-silico molecular docking studies I Benjamin, AD Udoikono, H Louis, EC Agwamba, TO Unimuke, AE Owen, ... Journal of Molecular Structure 1264, 133298, 2022 | 96 | 2022 |
| Reactivity, stability, and thermodynamics of para-methylpyridinium-based ionic liquids: Insight from DFT, NCI, and QTAIM EA Eno, H Louis, TO Unimuke, TE Gber, IJ Mbonu, CJ Ndubisi, ... Journal of Ionic Liquids 2 (1), 100030, 2022 | 95 | 2022 |
| Electronic structure investigation of the stability, reactivity, NBO analysis, thermodynamics, and the nature of the interactions in methyl-substituted imidazolium-based ionic … JA Agwupuye, H Louis, TO Unimuke, P David, EI Ubana, YL Moshood Journal of Molecular Liquids 337, 116458, 2021 | 85 | 2021 |
| Modeling of Ca12O12, Mg12O12, and Al12N12 nanostructured materials as sensors for phosgene (Cl2CO) H Louis, IO Amodu, TO Unimuke, TE Gber, BB Isang, AS Adeyinka Materials Today Communications 32, 103946, 2022 | 82 | 2022 |
| Reactive azo compounds as a potential chemotherapy drugs in the treatment of malignant glioblastoma (GBM): Experimental and theoretical studies AD Udoikono, H Louis, EA Eno, EC Agwamba, TO Unimuke, AT Igbalagh, ... Journal of Photochemistry and Photobiology 10, 100116, 2022 | 80 | 2022 |
| Meta-hybrid density functional theory prediction of the reactivity, stability, and IGM of azepane, oxepane, thiepane, and halogenated cycloheptane TO Unimuke, H Louis, EA Eno, EC Agwamba, AS Adeyinka ACS omega 7 (16), 13704-13720, 2022 | 68 | 2022 |
| Modeling the anti-Methicillin-Resistant Staphylococcus aureus (MRSA) Activity of (E)-6-chloro-N2-phenyl-N4-(4-Phenyl-5-(Phenyl Diazinyl)-2λ3, 3 λ2- Thiazol-2 … I Benjamin, H Louis, F O. Ekpen, TE Gber, ME Gideon, I Ahmad, ... Polycyclic Aromatic Compounds 43 (9), 7942-7969, 2023 | 65 | 2023 |
| Electrocatalytic activity of metal encapsulated, doped, and engineered fullerene-based nanostructured materials towards hydrogen evolution reaction H Louis, OJ Ikenyirimba, TO Unimuke, GE Mathias, TE Gber, AS Adeyinka Scientific reports 12 (1), 15608, 2022 | 57 | 2022 |
| Hydrogen storage capacity of C12X12 (X= N, P, and Si) HO Edet, H Louis, I Benjamin, M Gideon, TO Unimuke, SA Adalikwu, ... Chemical Physics Impact 5, 100107, 2022 | 56 | 2022 |
| Vibrational, electronic, spectroscopic properties, and NBO analysis of p-xylene, 3, 6-difluoro-p-xylene, 3, 6-dichloro-p-xylene and 3, 6-dibromo-pxylene: DFT study EA Bisong, H Louis, TO Unimuke, JO Odey, EI Ubana, MM Edim, FT Tizhe, ... Heliyon 6 (12), 2020 | 55 | 2020 |
| Antispasmodic activity of carnosic acid extracted from rosmarinus officinalis: Isolation, spectroscopic characterization, DFT studies, and in silico molecular docking … K Wei, H Louis, W Emori, PS Idante, EC Agwamba, CR Cheng, EA Eno, ... Journal of Molecular Structure 1260, 132795, 2022 | 51 | 2022 |
| Modelling of aminothiophene-carbonitrile derivatives as potential drug candidates for hepatitis B and C I Benjamin, TE Gber, H Louis, TN Ntui, EI Oyo-Ita, TO Unimuke, MM Edim, ... Iranian Journal of Science and Technology, Transactions A: Science 46 (5 …, 2022 | 48 | 2022 |
| Computational study on the interactions of functionalized C24NC (NC=C, –OH, –NH2, –COOH, and B) with chloroethylphenylbutanoic acid BE Inah, H Louis, I Benjamin, TO Unimuke, AS Adeyinka Canadian Journal of Chemistry 101 (1), 11-24, 2022 | 47 | 2022 |
| Trapping of CO, CO2, H2S, NH3, NO, NO2, and SO2 by polyoxometalate compound MD Mohammadi, F Abbas, H Louis, GE Mathias, TO Unimuke Computational and Theoretical Chemistry 1215, 113826, 2022 | 46 | 2022 |
| Vibrational characterization and molecular electronic investigations of 2-acetyl-5-methylfuran using FT-IR, FT-Raman, UV–VIS, NMR, and DFT methods VM Bassey, CG Apebende, PS Idante, H Louis, W Emori, CR Cheng, ... Journal of Fluorescence 32 (3), 1005-1017, 2022 | 43 | 2022 |
| Evaluation of the excited state dynamics, photophysical properties, and the influence of donor substitution in a donor--acceptor system H Louis, LP Ifediora, OC Enudi, TO Unimuke, FC Asogwa, YL Moshood Journal of molecular modeling 27, 1-18, 2021 | 43 | 2021 |
| Theoretical investigation and antineoplastic potential of Zn (II) and Pd (II) complexes of 6-methylpyridine-2-carbaldehyde-N (4)-ethylthiosemicarbazone EA Eno, FA Patrick-Inezi, H Louis, TE Gber, TO Unimuke, EC Agwamba, ... Chemical Physics Impact 5, 100094, 2022 | 41 | 2022 |
| Synthesis, characterization, DFT, and TD-DFT studies of (E)-5-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-diylbis … H Louis, OC Enudi, JO Odey, IB Onyebuenyi, AT Igbalagh, TO Unimuke, ... SN Applied Sciences 3, 1-14, 2021 | 41 | 2021 |
| Spectroscopic and molecular electronic property investigation of 2-phenylpyrimidine-4, 6-diamine via 1H NMR, UV–vis, FT-Raman, FT-IR, and DFT approach TO Unimuke, H Louis, W Emori, PS Idante, EC Agwamba, IC Nwobodo, ... Journal of Molecular Structure 1263, 133195, 2022 | 39 | 2022 |
Adedapo AdeyinkaUniversity of JohannesburgVerified email at uj.ac.za
