Tomsmith O. Unimuke

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Hitler LouisComputational and Bio-Simulation Research Group, University of Calabar, NigeriaVerified email at unical.edu.ng
Adedapo AdeyinkaUniversity of JohannesburgVerified email at uj.ac.za
EDEDET ENOSenior Lecturer, Department of Pure and Applied Chemistry, University of Calabar, Calabar, NigeriaVerified email at unical.edu.ng
Terkumbur E. Gber (MRSC)University of CalabarVerified email at unical.edu.ng
Gideon E MathiasUniversity of Calabar, CalabarVerified email at unical.edu.ng
Innocent Benjamin (MRSC; MNSM; M...MSc Biotechnology University of Portsmouth, Computational and Bio-Simulation Research (UNICAL)Verified email at unical.edu.ng
John A. AgwupuyeLecturer, Department of Pure and Applied Chemistry, University of CalabarVerified email at unical.edu.ng
Wilfred EmoriSichuan University of Science and Engineering, Zigong, Sichuan Province, ChinaVerified email at suse.edu.cn
Victoria Mfon BasseyUniversity of CalabarVerified email at unical.edu.ng
Stephen Adie AdalikwuDepartment of Chemistry, University of Cross River State (UNICROSS) NigeriaVerified email at unicross.edu.ng
Aniekan E. OwenLecturer, Akwa Ibom State UniversityVerified email at aksu.edu.ng
Tabe Ntui NtuiUniversity of Cross River StateVerified email at unicross.edu.ng
Chioma Gloria ApebendeAssistant Lecturer, university of calabar, Cross River State.Verified email at unical.edu.ng
Obieze Christian EnudiGraduate Student, University of Delaware, Newark, DEVerified email at udel.edu
Emmanuel UbanaPhD studentVerified email at mix.wvu.edu
Prof. Offiong E. OffiongDepartment of Pure and Applied Chemistry, University of CalabarVerified email at unical.edu.ng
Yusuff MoshoodGraduate ResearcherVerified email at stu.ui.edu.ng
EMMANUEL A. BISONGUniversity of Calabar, Calabar, NigeriaVerified email at unical.edu.ng
Thomas Odey MAGUTeaching/Research Assistant, Center for Catalysis,Department of Chemistry, University of Florida, USVerified email at unical.edu.ng
Alexander I. IkeubaLecturer , University of CalabarVerified email at unical.edu.ng

Tomsmith O. Unimuke

PhD Candidate-Chemical and and Biomolecular Engineering, The University of Sydney, Australia

Verified email at uni.sydney.edu.au

Computational Catalysis Electrocatalysis Bioelectrorefinery Nanomaterials.


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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	85	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
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	76	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	72	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	67	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	60	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	48	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	47	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
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	47	2020
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
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	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	41	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	38	2021
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
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
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	35	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	34	2021
(E)-2-((3-nitrophenyl) diazenyl)-3-oxo-3-phenylpropanal: experimental, DFT studies, and molecular docking investigations EC Agwamba, H Louis, I Benjamin, CG Apebende, TO Unimuke, HO Edet, ... Chemistry Africa 5 (6), 2131-2147, 2022	32	2022

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