| 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 |
| 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 | 91 | 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 | 82 | 2022 |
| Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS 2 for NH 3 gas detection TE Gber, H Louis, AE Owen, BE Etinwa, I Benjamin, FC Asogwa, ... RSC advances 12 (40), 25992-26010, 2022 | 80 | 2022 |
| Probing the Reactions of Thiourea (CH4N2S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C59X) H Louis, DE Charlie, IO Amodu, I Benjamin, TE Gber, EC Agwamba, ... ACS omega 7 (39), 35118-35135, 2022 | 74 | 2022 |
| 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 | 71 | 2022 |
| Antimicrobial activities of 1-phenyl-3-methyl-4-trichloroacetyl-pyrazolone: Experimental, DFT studies, and molecular docking investigation EA Eno, JI Mbonu, H Louis, FS Patrick-Inezi, TE Gber, TO Unimuke, ... Journal of the Indian Chemical Society 99 (7), 100524, 2022 | 71 | 2022 |
| Spectroscopic, conformational analysis, structural benchmarking, excited state dynamics, and the photovoltaic properties of Enalapril and Lisinopril UJ Undiandeye, H Louis, TE Gber, TGC Egemonye, EC Agwamba, ... Journal of the Indian Chemical Society 99 (7), 100500, 2022 | 67 | 2022 |
| Adsorption properties of metal functionalized fullerene (C59Au, C59Hf, C59Ag, and C59Ir) nanoclusters for application as a biosensor for hydroxyurea (HXU … CG Apebende, H Louis, AE Owen, I Benjamin, IO Amodu, TE Gber, ... Zeitschrift für Physikalische Chemie 236 (11-12), 1515-1546, 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 | 47 | 2022 |
| Molecular modeling of the spectroscopic, structural, and bioactive potential of tetrahydropalmatine: insight from experimental and theoretical approach W Emori, H Louis, SA Adalikwu, RA Timothy, CR Cheng, TE Gber, ... Polycyclic Aromatic Compounds 43 (7), 5958-5975, 2023 | 45 | 2023 |
| 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 | 45 | 2022 |
| Synthesis, vibrational analysis, molecular property investigation, and molecular docking of new benzenesulphonamide-based carboxamide derivatives against Plasmodium falciparum UD Izuchukwu, FC Asogwa, H Louis, EF Uchenna, TE Gber, UM Chinasa, ... Journal of Molecular Structure 1269, 133796, 2022 | 44 | 2022 |
| Modeling of pristine, Ir-and Au-decorated C60 fullerenes as sensors for detection of Hydroxyurea and Nitrosourea drugs GJ Ogunwale, H Louis, TE Gber, AS Adeyinka Journal of Environmental Chemical Engineering 10 (6), 108802, 2022 | 42 | 2022 |
| Heteroatoms (B, N, S) doped quantum dots as potential drug delivery system for isoniazid: insight from DFT, NCI, and QTAIM HO Edet, H Louis, TE Gber, PS Idante, TGC Egemonye, PB Ashishie, ... Heliyon 9 (1), 2023 | 40 | 2023 |
| Integrated spectroscopic, bio-active prediction and analytics of isoquinoline derivative for breast cancer mitigation CG Apebende, PS Idante, H Louis, US Ameuru, TO Unimuke, TE Gber, ... Chemistry Africa 5 (6), 1979-1995, 2022 | 38 | 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 |
| 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 | 33 | 2022 |
| Computational design and molecular modeling of the interaction of nicotinic acid hydrazide nickel-based complexes with H 2 S gas H Louis, D Etiese, TO Unimuke, AE Owen, AO Rajee, TE Gber, CM Chima, ... RSC advances 12 (47), 30365-30380, 2022 | 30 | 2022 |
| Modeling of Al12N12, Mg12O12, Ca12O12, and C23N nanostructured as potential anode materials for sodium-ion battery H Louis, BB Isang, TO Unimuke, TE Gber, IO Amodu, AI Ikeuba, ... Journal of Solid State Electrochemistry 27 (1), 47-59, 2023 | 26 | 2023 |
Hitler LouisComputational and Bio-Simulation Research Group, University of Calabar, NigeriaVerified email at unical.edu.ng
