Impact of Polythiophene ((C4H4S)n; n = 3, 5, 7, 9) Units on the Adsorption, Reactivity, and Photodegradation Mechanism of Tetracycline by Ti-Doped Graphene/Boron Nitride (Ti@GP_BN)... by Daniel C. Agurokpon, Hitler Louis, Innocent Benjamin, Obinna C. Godfrey, Suresh Ghotekar, Adedapo S. Adeyinka

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Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drug by Terkumbur E. Gber, Benjamin Etinwa, Innocent Benjamin, Ernest Ekereke, Offiong E. Offiong, Adedapo S. Adeyinka, Hitler Louis

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Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al12N12 nanostructures as sensors for flutamide anticancer drug by Emmanuel U. Ejiofor, Joyce E. Ishebe, Innocent Benjamin, Gideon A. Okon, Terkumbur E. Gber, Hitler Louis

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Experimental, DFT, molecular docking and in silico ADMET studies of cadmium-benzenetricarboxylates by Enyi Inah Bassey, Terkumbur Emmanuel Gber, Edison Esther Ekpenyong, Henry Okon Edet, Innocent Benjamin, Imabasi Tom Ita

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Experimental, DFT, molecular docking and in silico ADMET studies of cadmium-benzenetricarboxylates by Enyi Inah Bassey, Terkumbur Emmanuel Gber, Edison Esther Ekpenyong, Henry Okon Edet, Innocent Benjamin, Imabasi Tom Ita

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Heteroatom (B, N, P, and S)-Doped Cyclodextrin as a Hydroxyurea (HU) Drug Nanocarrier: A Computational Approach by Lucy E. Afahanam, Hitler Louis, Innocent Benjamin, Terkumbur E. Gber, Immaculata J. Ikot, Amanda-Lee E. Manicum

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Probing the Reactions of Thiourea (CH4N2S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C59X) by 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 by Ernest C. Agwamba, Hitler Louis, Innocent Benjamin, Ernest E. Ekereke, Gideon E. Mathias, Eze F. Ahuekwe, Adedapo S. Adeyinka

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Metals (Cu, Ag, Au) encapsulated gallium nitride nanotubes (GaNNTs) as sensors for hexabromodiphenyl ether (HBDE) emerging organic pollutant: A computational study by Festus O. Ogungbemiro, Hitler Louis, Innocent Benjamin, Gideon A. Okon, Israel E. Okon, John A. Agwupuye, Adedapo S. Adeyinka

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Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H2S gas applications: intuition from computational study by Innocent Benjamin, Hitler Louis, Festus O. Ogungbemiro, Daniel C. Agurokpon, Bassey O. Ekpong, Terkumbur E. Gber, Anthony M. S. Pembere

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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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Synthesis, characterization, and molecular modeling of phenylenediamine-phenylhydrazine-formaldehyde terpolymer (PPHF) as potent anti-inflammatory agent by N. Mujafarkani, Victoria Bassey, Jumbo J. Tokono, A. Jafar Ahamed, Innocent Benjamin, Daniel C. Agurokpon, Yohanna J. Waliya, Hitler Louis

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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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Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2,2-dichlorovinyldimethylphosphate agrochemical based pollutant by Michael A. Akpe, Gideon A. Okon, Hitler Louis, Innocent Benjamin, Martilda U. Akem, Onyebuenyi I. Brown, Stephen A. Adalikwu, Adedapo S. Adeyinka

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Structural analysis, reactivity descriptors (HOMO-LUMO, ELF, NBO), effect of polar (DMSO, EtOH, H2O) solvation, and libido-enhancing potential of resveratrol by molecular docking by Eze A. Adindu, Obinna C. Godfrey, Eyuwa I. Agwupuye, Bassey O. Ekpong, Daniel C. Agurokpon, Sopuruchukwu E. Ogbodo, Innocent Benjamin, Hitler Louis

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Chemically effect of small molecules (X = CF3, COOH, NH2, NO2) functionalized covalent organic framework (X–COF) as sensors for glyphosate: A computational study by Abdullahi Ola Rajee, Ismail Oluwaseun Amodu, Moshood Kehinde Abdlateef, Miracle Nmesoma Ogbogu, Rabiah Haroon Ibrahim, Kareemat Temilade Adesope, Innocent Benjamin, Hitler Louis

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Investigating the physicochemical properties and pharmacokinetics of curcumin employing density functional theory and gastric protection by Suhailah Wasman Qader, A. Suvitha, Mehmet Ozdemir, Innocent Benjamin, Anu Sai Ram NSA, Martilda U. Akem, Ahuekwe Eze Frank, Emereze C. Eluwa

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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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Nano-enhanced Drug Delivery of Dacarbazine using Heteroatoms (B, N, P, S) doped Ag-Functionalized Silicene Nanomaterials: Insight from Density Functional Theory by Victoria M. Bassey, Emmanuel E.D. Okon, Hitler Louis, Innocent Benjamin, Kelechi Chukwuemeka, Terkumbur E. Gber, Miracle C. Ezekiel, Suhaila W. Qader, Adedapo S. Adeyinka

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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... by 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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