Meta-Hybrid Density Functional Theory Prediction of the Reactivity, Stability, and IGM of Azepane, Oxepane, Thiepane, and Halogenated Cycloheptane by Tomsmith O. Unimuke, Hitler Louis, Ededet A. Eno, Ernest C. Agwamba, Adedapo S. Adeyinka

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Electrocatalytic activity of metal encapsulated, doped, and engineered fullerene-based nanostructured materials towards hydrogen evolution reaction by Hitler Louis, Onyinye J. Ikenyirimba, Tomsmith O. Unimuke, Gideon E. Mathias, Terkumbur E. Gber, Adedapo S. Adeyinka

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High throughput computations of the effective removal of liquified gases by novel perchlorate hybrid material by Tomsmith O. Unimuke, Hitler Louis, Onyinye J. Ikenyirimba, Gideon E. Mathias, Adedapo S. Adeyinka, Chérif Ben Nasr

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Synthesis, characterization, DFT, and TD-DFT studies of (E)-5-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-diylbis(hydrogen sulfite) by Hitler Louis, Obieze C. Enudi, Joseph O. Odey, Izubundu B. Onyebuenyi, Azuaga T. Igbalagh, Tomsmith O. Unimuke, Tabe N. Ntui

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Density functional theory study of the influence of activating and deactivating groups on Naphthalene by Chioma G. Apebende, Precious S. idante, Thomas O. Magu, Fredrick C. Asogwa, Izubundu B. Onyebuenyi, Tomsmith O. Unimuke, Terkumbur E. Gber

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Hydrogen storage capacity of C12X12 (X = N, P, and Si) by Henry O. Edet, Hitler Louis, Innocent Benjamin, Mathias Gideon, Tomsmith O. Unimuke, Stephen A. Adalikwu, Adanna D. Nwagu, Adedapo S. Adeyinka

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Theoretical investigation of the structural, optoelectronic, and the application of waste graphene oxide/polymer nanocomposite as a photosensitizer by Augustine U Agobi, Hitler Louis, Azubike J Ekpunobi, Tomsmith O Unimuke, Alexander I Ikeuba, Anthony M S Pembere, Chiaghanam N Ozoemena

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Reactivity, stability, and thermodynamics of para-methylpyridinium-based ionic liquids: Insight from DFT, NCI, and QTAIM by Ededet A. Eno, Hitler Louis, Tomsmith O. Unimuke, Terkumbur E. Gber, Idongesit J. Mbonu, Chinwendu J. Ndubisi, Stephen A. Adalikwu

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Electronic structure theory investigation on the electrochemical properties of cyclohexanone derivatives as organic carbonyl-based cathode material for lithium-ion batteries by ThankGod C. Egemonye, Hitler Louis, Tomsmith O. Unimuke, Terkumbur E. Gber, Henry O. Edet, Victoria M. Bassey, Adedapo S. Adeyinka

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Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca12O12 Nanostructured Material by Hitler Louis, ThankGod C. Egemonye, Tomsmith O. Unimuke, Bassey E. Inah, Henry O. Edet, Ededet A. Eno, Stephen A. Adalikwu, Adedapo S. Adeyinka

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Reactive azo compounds as a potential chemotherapy drugs in the treatment of malignant glioblastoma (GBM): Experimental and theoretical studies by Akaninyene D. Udoikono, Hitler Louis, Ededet A. Eno, Ernest C. Agwamba, Tomsmith O. Unimuke, Azuaga T. Igbalagh, Henry O. Edet, Joseph O. Odey, Adedapo S. Adeyinka

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Modeling of Re(I) tricarbonyl complexes against SARS-CoV-2 receptor via DFT, in-silico molecular docking, and QSAR by Ededet A. Eno, Hitler Louis, Tomsmith O. Unimuke, Terkumbur E. Gber, Josephat A. Akpanke, Ismail O. Amodu, Amanda-Lee E. Manicum, Offiong E. Offiong

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Investigating the intermolecular interactions in the explicitly solvated complexes of lomustine with water and ethanol by Emmanuel E.D. Okon, Hitler Louis, Daniel Etiese, Tomsmith O. Unimuke, Gideon E. Mathias, Ededet A. Eno, Onyinye J. Ikenyirimba, Ernest C. Agwamba, Adedapo S. Adeyinka

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Molecular Simulation of the Interaction of Diclofenac with Halogen (F, Cl, Br)-Encapsulated Ga12As12 Nanoclusters by Ikechukwu C. Nwobodo, Hitler Louis, Tomsmith O. Unimuke, Onyinye J. Ikenyirimba, Anthony C. Iloanya, Gideon E. Mathias, Vincent N. Osabor, Eze F. Ahuekwe, Adedapo S. Adeyinka

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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 by Emmanuel A. Bisong, Hitler Louis, Tomsmith O. Unimuke, Joseph O. Odey, Emmanuel I. Ubana, Moses M. Edim, Fidelis Timothy Tizhe, John A. Agwupuye, Patrick M. Utsu

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Investigation on electronic structure, vibrational spectra, NBO analysis, and molecular docking studies of aflatoxins and selected emerging mycotoxins against wild-type androgen re... by John A. Agwupuye, Peter A. Neji, Hitler Louis, Joseph O. Odey, Tomsmith O. Unimuke, Emmanuel A. Bisiong, Ededet A. Eno, Patrick M. Utsu, Tabe N. Ntui

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Interaction of 5‑Fluorouracil on the Surfaces of Pristine and Functionalized Ca12O12 Nanocages: An Intuition from DFT by Goodness J. Ogunwale, Hitler Louis, Tomsmith O. Unimuke, Gideon E. Mathias, Aniekan E. Owen, Henry O. Edet, Obieze C. Enudi, Esther O. Oluwasanmi, Adedapo S. Adeyinka, Mohsen Doust Mohammadi

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Theoretical investigation and antineoplastic potential of Zn (II) and Pd (II) complexes of 6-methylpyridine-2-carbaldehyde-N (4)-ethylthiosemicarbazone by Ededet A. Eno, Faith A. Patrick-Inezi, Hitler Louis, Terkumbur E. Gber, Tomsmith O. Unimuke, Ernest C. Agwamba, Onyinye Joy Ikenyirimba, Josephat A. Akpanke, Emmanuella Oyoita, Emmanuel U. Ejiofor, Stephen Adie Adalikwu

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Analeptic activity of 2-Hydroxyl-5-Nitrobenzaldehyde: Experimental, DFT studies, and in silico molecular docking approach by Faith S. Patrick-Inezi, Wilfred Emori, Hitler Louis, Chioma G. Apebende, Ernest C. Agwamba, Tomsmith O. Unimuke, Kun Wei, Chun-Ru Cheng, Victoria M. Bassey, ThankGod C. Egemonye, Precious S. Idante, Emmanuel I. Ekeng-ita, John A. Agwupuye

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