| Structural benchmarking, density functional theory simulation, spectroscopic investigation and molecular docking of N-(1H-pyrrol-2-yl) methylene)-4-methylaniline as castration … FC Asogwa, EC Agwamba, H Louis, MC Muozie, I Benjamin, TE Gber, ... Chemical Physics Impact 5, 100091, 2022 | 110 | 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 | 64 | 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 | 55 | 2022 |
| 2D boron nitride material as a sensor for H2SiCl2 MD Mohammadi, HY Abdullah, H Louis, GE Mathias Computational and Theoretical Chemistry 1213, 113742, 2022 | 55 | 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 |
| Interaction of 5-Fluorouracil on the Surfaces of Pristine and Functionalized Ca12O12 Nanocages: An Intuition from DFT GJ Ogunwale, H Louis, TO Unimuke, GE Mathias, AE Owen, HO Edet, ... ACS omega 8 (15), 13551-13568, 2023 | 24 | 2023 |
| Isolation, characterization, molecular electronic structure investigation, and in-silico modeling of the anti-inflammatory potency of trihydroxystilbene H Louis, GE Mathias, TO Unimuke, W Emori, L Ling, AE Owen, ... Journal of Molecular Structure 1266, 133418, 2022 | 23 | 2022 |
| Synthesis, X-ray crystallography, molecular electronic property investigation, and leukopoiesis activity of novel 4, 6-dimethyl-1, 6-dihydropyridin-2-amino nitrate hybrid material E Jaziri, H Louis, C Gharbi, TO Unimuke, EC Agwamba, GE Mathias, ... Journal of Molecular Structure 1268, 133733, 2022 | 18 | 2022 |
| Investigation of crystal structures, spectral (FT-IR and NMR) analysis, DFT, and molecular docking studies of novel piperazine derivatives as antineurotic drugs E Jaziri, H Louis, C Gharbi, F Lefebvre, W Kaminsky, EC Agwamba, ... Journal of Molecular Structure 1278, 134937, 2023 | 14 | 2023 |
| Molecular modeling of the photovoltaic properties of amino naphthalene and N-alkylated-isoquinoline dye EC Agwamba, H Louis, TO Unimuke, US Ameuru, GE Mathias, ... Journal of the Indian Chemical Society 99 (11), 100739, 2022 | 14 | 2022 |
| Advancing optoelectronic performance of organic solar cells: computational modeling of non-fullerene donor based on end-capped triphenyldiamine (TPDA) molecules MD Mohammadi, F Abbas, H Louis, OJ Ikenyirimba, GE Mathias, F Shafiq Computational and Theoretical Chemistry 1226, 114201, 2023 | 13 | 2023 |
| Single crystal investigation, spectroscopic, DFT studies, and in-silico molecular docking of the anticancer activities of acetylacetone coordinated Re (I) tricarbonyl complexes ALE Manicum, H Louis, GE Mathias, EC Agwamba, FP Malan, ... Inorganica Chimica Acta 546, 121335, 2023 | 13 | 2023 |
| Spectroscopic study, Hirshfeld surface, DFT, in-silico molecular docking and ADMET studies of 2, 6-bis (4-chlorophenyl)-3-isopropylpiperidin-4-one (BCIP): a potent antiviral agent A Ramalingam, S Sambandam, H Louis, A Imojara, GE Mathias Journal of Molecular Structure 1291, 135912, 2023 | 10 | 2023 |
| Single metal-doped silicon (Si59X; X= Nb, Mo, Y, Zr) nanostructured as nanosensors for N-Nitrosodimethylamine (NDMA) pollutant: Intuition from computational study EC Agwamba, GE Mathias, H Louis, OJ Ikenyirimba, TO Unimuke, ... Materials Today Communications 35, 106173, 2023 | 9 | 2023 |
| Investigation of the site-specific binding interactions and sensitivity of ochratoxin with aluminum nitride (Al12N12) nanoclusters. An intuition from quantum chemical calculations EC Agwamba, H Louis, I Benjamin, EE Ekereke, GE Mathias, ... Chemical Physics Impact 6, 100221, 2023 | 9 | 2023 |
| Adsorption mechanism of AsH3 pollutant on metal-functionalized coronene C24H12-X (X= Mg, Al, K) quantum dots EC Agwamba, AD Udoikono, H Louis, GE Mathias, I Benjamin, ... Chemical Physics Impact 6, 100224, 2023 | 9 | 2023 |
| Combined experimental and computational study of V-substituted lindqvist polyoxotungstate: screening by docking for potential antidiabetic activity A Maalaoui, EC Agwamba, H Louis, GE Mathias, M Rzaigui, S Akriche Inorganic chemistry 62 (35), 14279-14290, 2023 | 7 | 2023 |
| Structural benchmarking, DFT simulation, spectroscopic investigation and molecular docking of N-(1H-pyrrol-2-yl) methylene)-4-methylaniline (PMMA) as castration-resistant … FC Asogwa, EC Agwamba, H Louis, MC Muozie, I Benjamin, TE Gber, ... Chem Phys Impact 5, 100091, 2022 | 7 | 2022 |
| Effect of Cu doping on structural, electronic and thermoelectric properties of double perovskite Cs2NaVCl6 MD Mohammadi, SZA Shah, H Louis, TO Unimuke, GE Mathias, F Ahmed Computational Condensed Matter 35, e00803, 2023 | 6 | 2023 |
Tomsmith O. UnimukePhD Candidate-Chemical and and Biomolecular Engineering, The University of Sydney, AustraliaDirección de correo verificada de uni.sydney.edu.au