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
96 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
87 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
84 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
77 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
75 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
71 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
61 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
58 2023 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
52 2020 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
49 2022 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
49 2022 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
48 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
46 2022 Computational study on the interactions of functionalized C24 NC (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
45 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
44 2022 Evaluation of the excited state dynamics, photophysical properties, and the influence of donor substitution in a donor- H Louis, LP Ifediora, OC Enudi, TO Unimuke, FC Asogwa, YL Moshood
Journal of molecular modeling 27, 1-18, 2021
39 2021 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
38 2022 Analeptic activity of 2-hydroxyl-5-nitrobenzaldehyde: experimental, DFT studies, and in silico molecular docking approach FS Patrick-Inezi, W Emori, H Louis, CG Apebende, EC Agwamba, ...
Healthcare Analytics 2, 100030, 2022
36 2022 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
36 2022 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
35 2022 
Hitler LouisComputational and Bio-Simulation Research Group, University of Calabar, Nigeria在 unical.edu.ng 的电子邮件经过验证
