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

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Synthesis, Crystal Structure, and Theoretical Screening of Solvatochromism and Light-Harvesting Performance of Hexamine V‑Substituted Lindqvist-Based Photosensitizer for Photovolta... door Ahlem Maalaoui, Baya Toumi, Ernest C. Agwamba, Gideon A. Okon, Mohamed Rzaigui, Samah Akriche

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Modeling of the structural, optoelectronic, thermodynamic, dynamical stability, and the hydrogen storage density of CsSnX3 (X ​= ​O, S, Se and Te) perovskites door Hitler Louis, Ernest C. Agwamba, Udochukwu G. Chukwu, Goodness J. Ogunwale, Thomas O. Magu, Adedapo S. Adeyinka

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Retraction of “Probing the Reactions of Thiourea (CH4N2S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C59X)” door Hitler Louis, Destiny E. Charlie, Ismail O. Amodu, Innocent Benjamin, Terkumbur E. Gber, Ernest C. Agwamba, Adedapo S. Adeyinka

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RETRACTED: Probing the Reactions of Thiourea (CH4N2S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C59X) door Hitler Louis, Destiny E. Charlie, Ismail O. Amodu, Innocent Benjamin, Terkumbur E. Gber, Ernest C. Agwamba, Adedapo S. Adeyinka

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Investigation of the site-specific binding interactions and sensitivity of ochratoxin with aluminum nitride (Al12N12) nanoclusters. An intuition from Quantum Chemical Calculations door Ernest C. Agwamba, Hitler Louis, Innocent Benjamin, Ernest E. Ekereke, Gideon E. Mathias, Eze F. Ahuekwe, Adedapo S. Adeyinka

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Acetylacetone and imidazole coordinated Re(I) tricarbonyl complexes: Experimental, DFT studies, and molecular docking approach door Amanda-Lee E. Manicum, Hitler Louis, Ernest C. Agwamba, Chioma M. Chima, Wakopo J. Nzondomyo, SibusisoA. Sithole

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Metals (B, Ni) encapsulation of graphene/PEDOT hybrid materials for gas sensing applications: A computational study door Terkumbur E. Gber, Christopher A. Agida, Hitler Louis, Providence B. Ashishie, Daniel Oche, Ogonna F. Ede, Ernest C. Agwamba, Adedapo S. Adeyinka

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Ab-initio study of structural, electronic, phonon, X-ray spectroscopy, and the optoelectronic properties of D-block metals (Cr, Mn, Co, and Ni) substitution of barium oxide based-p... door Ededet A. Eno, Daniel Etiese, Kowthaman Pathmanathan, Ernest C. Agwamba, Udochukwu G. Chukwu, Thomas O. Magu, Alexander I. Ikeuba, Adedapo S Adeyinka, Hitler Louis

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Quantum capacitances of transition metal-oxides (CoO, CuO, NiO, and ZnO) doped graphene oxide nanosheet: Insight from DFT computation door Idongesit J. Mbonu, Ernest E. Ekereke, Terkumbur E. Gber, Cookey Iyen, Ismail Hossain, Godwin O. Egah, Ernest C. Agwamba, Adedapo S. Adeyinka, Hitler Louis

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Reactive azo compounds as a potential chemotherapy drugs in the treatment of malignant glioblastoma (GBM): Experimental and theoretical studies door 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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Synthesis, characterization, DFT studies, and molecular modeling of azo dye derivatives as potential candidate for trypanosomiasis treatment door Ernest C. Agwamba, Akaninyene D. Udoikono, Hitler Louis, Esther U. Udoh, Innocent Benjamin, Azuaga T. Igbalagh, Henry O. Edet, Emmanuel U. Ejiofor, Ugi B. Ushaka

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Structural benchmarking, density functional theory simulation, spectroscopic investigation and molecular docking of N-(1H-pyrrol-2-yl) methylene)-4-methylaniline as castration-resi... door Fredrick C. Asogwa, Ernest C. Agwamba, Hitler Louis, Maryjane C. Muozie, Innocent Benjamin, Terkumbur E. Gber, Gideon E. Mathias, Adedapo S. Adeyinka, Alexander I. Ikeuba

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Investigating the intermolecular interactions in the explicitly solvated complexes of lomustine with water and ethanol door 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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Adsorption mechanism of AsH3 pollutant on metal-functionalized coronene C24H12-X (X = Mg, Al, K) quantum dots door Ernest C. Agwamba, Akaninyene D. Udoikono, Hitler Louis, Gideon E. Mathias, Innocent Benjamin, Onyinye J. Ikenyirimba, Daniel Etiese, Eze F. Ahuekwe, Amanda-Lee E. Manicum

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Assessing the Performance of Al12N12 and Al12P12 Nanostructured Materials for Alkali Metal Ion (Li, Na, K) Batteries door Hitler Louis, Ernest E. Ekereke, Bartholomew B. Isang, Alexander I. Ikeuba, Ismail O. Amodu, Terkumbur E. Gber, Aniekan E. Owen, Adedapo S. Adeyinka, Ernest C. Agwamba

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Molecular modeling and DFT studies of diazenylphenyl derivatives as a potential HBV and HCV antiviral agents door John A. Agwupuye, Hitlier Louis, Terkumbur E. Gber, Iqrar Ahmad, Ernest C. Agwamba, Asuquo Blessing Samuel, Ejike J. Ejiako, Harun Patel, Imabasi T. Ita, Victoria M. Bassey

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Theoretical investigation and antineoplastic potential of Zn (II) and Pd (II) complexes of 6-methylpyridine-2-carbaldehyde-N (4)-ethylthiosemicarbazone door 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 door 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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