Studies on thiophene-thiazole-carbohydrazides as methicillin-resistant staphylococcus aureus (MRSA) agents: Insight from DFT and Molecular docking simulation by Eban L. Kechi, Bassey E. Inah, Henry O. Edet, Hitler Louis

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Hexachlorobenzene (HCB) adsorption onto the surfaces of C60, C59Si, and C59Ge: Insight from DFT, QTAIM, and NCI by Mohsen D. Mohammadi, Hewa Y. Abdullah, Hitler Louis, Emmanuel E. Etim, Henry O. Edet, Obinna C. Godfrey

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First-principles study of adsorption and sensing properties of Re and Tc-doped gallium nitride nanotube (GaNNT) for oil-dissolved gases by Daniel Oche, Hitler Louis, Victoria M. Bassey, Gideon A. Okon, Henry O. Edet, Joshua T. Jumbo, Adedapo S. Adeyinka

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Detection of hydrogen fluoride (HF) gas by Mg12O11-X (X = S, P, N, and B) nanosurfaces by Stephen A. Adalikwu, Hitler Louis, Henry O. Edet, Innocent Benjamin, ThankGod C. Egemonye, Ededet A. Eno, Adedapo S. Adeyinka

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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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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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Adsorption and gas-sensing investigation of oil dissolved gases onto nitrogen and sulfur doped graphene quantum dots by Bassey E. Inah, John F. Eze, Hitler Louis, Henry O. Edet, Terkumbur E. Gber, Ededet A. Eno, Alice N. Etim, Adedapo S. Adeyinka

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Phosphorus encapsulated gallium nitride and aluminum nitride nanotubes as nonenzymatic sensors for fructose, glucose, and xylose sugars as biomarkers for diabetes-mellitus: Outlook... by Anna Imojara, Joyce E. Ishegbe, Hewa Abdullah, Henry O. Edet, Terkumbur E. Gber, Maxwell-Borjor A. Eba, Anthony M.S. Pembere, Hitler Louis

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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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Synthesis, characterization, DFT studies, and molecular modeling of azo dye derivatives as potential candidate for trypanosomiasis treatment by 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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Heteroatoms (B, N, S) doped quantum dots as potential drug delivery system for isoniazid: insight from DFT, NCI, and QTAIM by Henry O. Edet, Hitler Louis, Terkumbur E. Gber, Precious S. Idante, ThankGod C. Egemonye, Providence B. Ashishie, Emmanuella E. Oyo-Ita, Innocent Benjamin, Adedapo S. Adeyinka

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Molecular modeling, DFT studies and biological evaluation of methyl 2,8-dichloro-1,2-dihydroquinoline-3-carboxylate by John A. Agwupuye, Terkumbur E. Gber, Henry O. Edet, Muhammad Zeeshan, Sidra Batool, Okon E.E. Duke, Pius O. Adah, Joseph O. Odey, Godwin Eneji Egbung

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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 modelling of the structure, reactivity, and the application of Co (II), Cu (II), and Ni (II) Schiff base complexes as sensor materials for phosgene (COCl2) gas by Celine Ngwang, Felicite Majoumo-Mbe, Emmanuel N. Nfor, Mirabel Akongwi, Henry O. Edet, Edward A. Afu, Terkumbur E. Gber, Rawlings A. Timothy, Nwokolo A. Obianuju, Adedapo S. Adeyinka, Offiong E. Offiong, Hitler Louis

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A combined electrochemical and DFT investigation of ornidazole as a benign anti-corrosion agent for carbon steel materials in acidizing environments by Alexander I. Ikeuba, Fina O. Faithpraise, Kenneth I. Nwokolo, Fehintola E. Umo, Obinna C. Echem, Ahmed T. Ibrahim, Henry O. Edet, Benedict I. Ita, Peter C. Okafor, Fredrick C. Asogwa, Joseph Amajama, Prince C. Iwuji

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