| 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 | 86 | 2021 |
| Aromaticity indices, electronic structural properties, and fuzzy atomic space investigations of naphthalene and its aza-derivatives MM Edim, OC Enudi, BB Asuquo, H Louis, EA Bisong, JA Agwupuye, ... Heliyon 7 (2), 2021 | 59 | 2021 |
| 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 |
| 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 |
| Investigation on electronic structure, vibrational spectra, NBO analysis, and molecular docking studies of aflatoxins and selected emerging mycotoxins against wild-type … JA Agwupuye, PA Neji, H Louis, JO Odey, TO Unimuke, EA Bisiong, ... Heliyon 7 (7), 2021 | 38 | 2021 |
| Molecular modeling and DFT studies of diazenylphenyl derivatives as a potential HBV and HCV antiviral agents JA Agwupuye, H Louis, TE Gber, I Ahmad, EC Agwamba, AB Samuel, ... Chemical Physics Impact 5, 100122, 2022 | 36 | 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 | 35 | 2022 |
| Theoretical insight into electronic and molecular properties of halogenated (F, Cl, Br) and hetero-atom (N, O, S) doped cyclooctane JA Agwupuye, H Louis, OC Enudi, TO Unimuke, MM Edim Materials Chemistry and Physics 275, 125239, 2022 | 28 | 2022 |
| Synthesis, spectral characterization, and theoretical investigation of the photovoltaic properties of (E)-6-(4-(dimethylamino)phenyl)diazenyl)-2-octyl … MI Ofem, H Louis, JA Agwupuye, US Ameuru, GC Apebende, TE Gber, ... BMC chemistry 16 (1), 109, 2022 | 26 | 2022 |
| Molecular modeling, DFT studies and biological evaluation of methyl 2, 8-dichloro-1, 2-dihydroquinoline-3-carboxylate JA Agwupuye, TE Gber, HO Edet, M Zeeshan, S Batool, OEE Duke, ... Chemical Physics Impact 6, 100146, 2023 | 23 | 2023 |
| Synthesis, spectroscopic, DFT study, and molecular modeling of thiophene-carbonitrile against enoyl-ACP reductase receptor TN Ntui, EE Oyo-Ita, JA Agwupuye, I Benjamin, IJ Eko, EI Ubana, ... Chemistry Africa 6 (2), 945-966, 2023 | 22 | 2023 |
| Experimental and theoretical studies of the electrochemical properties of mono azo dyes derived from 2-nitroso-1-naphthol, 1-nitroso-2-naphthol, and CI disperse yellow 56 … JO Odey, H Louis, JA Agwupuye, YL Moshood, EA Bisong, OI Brown Journal of Molecular Structure 1241, 130615, 2021 | 20 | 2021 |
| Experimental, DFT study, and in silico molecular docking investigations of dichlorodiphenyltrichloroethane against human estrogen receptor alpha TN Ntui, VN Osabor, PA Neji, MA Akpe, JA Agwupuye, SA Adalikwu, ... Eclética Química 47 (3), 39-52, 2022 | 15 | 2022 |
| Understanding the aqueous chemistry of quinoline and the diazanaphthalenes: insight from DFT study OC Enudi, H Louis, MM Edim, JA Agwupuye, FO Ekpen, EA Bisong, ... Heliyon 7 (7), 2021 | 14 | 2021 |
| Theoretical investigation of the stability, reactivity, and the interaction of methyl-substituted peridinium-based ionic liquids EA Bisong, H Louis, TO Unimuke, VM Bassey, JA Agwupuye, LI Peter, ... Physical Sciences Reviews 8 (8), 1165-1179, 2023 | 13 | 2023 |
| Metals (Cu, Ag, Au) encapsulated gallium nitride nanotubes (GaNNTs) as sensors for hexabromodiphenyl ether (HBDE) emerging organic pollutant: A computational study FO Ogungbemiro, H Louis, I Benjamin, GA Okon, IE Okon, JA Agwupuye, ... Journal of Saudi Chemical Society 27 (4), 101667, 2023 | 8 | 2023 |
| Assessment of underground water quality in Okobo local government area of Akwa Ibom State, Nigeria IM Umana, PA Neji, JA Agwupuye Applied Water Science 12 (5), 106, 2022 | 8 | 2022 |
| Synthesis, characterization, and theoretical investigation of 4-chloro-6 (phenylamino)-1, 3, 5-triazin-2-yl) asmino-4-(2, 4-dichlorophenyl) thiazol-5-yl-diazenyl) phenyl as … EA Eno, H Louis, TO Unimuke, TGC Egemonye, SA Adalikwu, ... Physical Sciences Reviews 8 (12), 4839-4857, 2023 | 6 | 2023 |
| Proximate composition, mineral content, phytochemical screening and anti-nutritional constituents of walnut (Tetracarpidium conophorum OR Plukenetia conophora) seeds AP Neji, JA Agwupuye International Journal of Scientific and Research Publications (IJSRP) 9 (7 …, 2019 | 6 | 2019 |
| 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. Heliyon … EA Bisong, H Louis, TO Unimuke, JO Odey, EI Ubana, MM Edim, ... | 5 | |
Tomsmith O. UnimukePhD Candidate-Chemical and and Biomolecular Engineering, The University of Sydney, Australiaยืนยันอีเมลแล้วที่ uni.sydney.edu.au