Retraction Note: Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H2S gas applications: intuition from computational study
Benjamin, Innocent, Louis, Hitler, Ogungbemiro, Festus O., Agurokpon, Daniel C., Ekpong, Bassey O., Gber, Terkumbur E., Pembere, Anthony M. S.
Published in Scientific reports (21.08.2024)
Published in Scientific reports (21.08.2024)
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Journal Article
RETRACTED ARTICLE: Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H2S gas applications: intuition from computational study
Benjamin, Innocent, Louis, Hitler, Ogungbemiro, Festus O., Agurokpon, Daniel C., Ekpong, Bassey O., Gber, Terkumbur E., Pembere, Anthony M. S.
Published in Scientific reports (01.11.2023)
Published in Scientific reports (01.11.2023)
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Synthesis, characterization, and molecular modeling of phenylenediamine-phenylhydrazine-formaldehyde terpolymer (PPHF) as potent anti-inflammatory agent
Mujafarkani, N., Bassey, Victoria, Tokono, Jumbo J., Ahamed, A. Jafar, Benjamin, Innocent, Agurokpon, Daniel C., Waliya, Yohanna J., Louis, Hitler
Published in Heliyon (01.07.2023)
Published in Heliyon (01.07.2023)
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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) Nanocomposite Materials: Insights from Computational Study
Agurokpon, Daniel C., Louis, Hitler, Benjamin, Innocent, Godfrey, Obinna C., Ghotekar, Suresh, Adeyinka, Adedapo S.
Published in ACS omega (14.11.2023)
Published in ACS omega (14.11.2023)
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Catalytic engineering of transition metal (TM: Ni, Pd, Pt)-coordinated Ge-doped graphitic carbon nitride (Ge@g-c3n4) nanostructures for petroleum hydrocarbon separation: An outlook from theoretical calculations
Arikpo, Temple O., Odey, Michael O., Agurokpon, Daniel C., Malu, Daniel G., Gulack, Alpha O., Gber, Terkumbur E.
Published in Heliyon (15.10.2024)
Published in Heliyon (15.10.2024)
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Journal Article
Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H2S gas applications: intuition from computational study
Benjamin, Innocent, Louis, Hitler, Ogungbemiro, Festus O, Agurokpon, Daniel C, Ekpong, Bassey O, Gber, Terkumbur E, Pembere, Anthony M S
Published in Scientific reports (01.11.2023)
Published in Scientific reports (01.11.2023)
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Detection of cyanogen (NCCN) on Ga-, In-, and Tl-doped aluminium nitride (AlN) nanotube: insights from quantum chemical calculations
Ngana, Obinna C., Gber, Terkumbur E., Al-Ahmary, Khairia Mohammed, Mathias, Gideon E., Almuqrin, Aljawhara, Adelagun, Ruth O., Al-Otaibi, Jamelah S., Agurokpon, Daniel C., Benjamin, Innocent, Adeyinka, Adedapo S., Louis, Hitler
Published in Journal of nanoparticle research : an interdisciplinary forum for nanoscale science and technology (01.02.2024)
Published in Journal of nanoparticle research : an interdisciplinary forum for nanoscale science and technology (01.02.2024)
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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
Adindu, Eze A., Godfrey, Obinna C., Agwupuye, Eyuwa I., Ekpong, Bassey O., Agurokpon, Daniel C., Ogbodo, Sopuruchukwu E., Benjamin, Innocent, Louis, Hitler
Published in Chemical physics impact (01.12.2023)
Published in Chemical physics impact (01.12.2023)
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Elucidating the structural basis for the enhanced antifungal activity of amide derivative against Candida albicans: a comprehensive computational investigation
Kechi, Eban L., Ubah, Chioma B., Runde, Musa, Owen, Aniekan E., Godfrey, Obinna C., Agurokpon, Daniel C., Odey, Michael O., Edet, Uwem O., Ekpong, Bassey O., Iyam, Solomon O., Benjamin, Innocent, Sampathkumar, Gopinath
Published in In silico pharmacology (30.05.2024)
Published in In silico pharmacology (30.05.2024)
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Transition metals tailoring of phosphorus-doped gallium nitride nanotubes as sensors for N-butenyl homoserine lactone (BHL): A computational study
Ekpong, Bassey O., Abdullah, Hewa Y., Emmanuel, Emmanuel, Benjamin, Innocent, Agurokpon, Daniel C.
Published in Computational and theoretical chemistry (01.11.2024)
Published in Computational and theoretical chemistry (01.11.2024)
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In silico engineering study of selenium (Se) and tellurium (Te) mono-doping and Se-Te co-doping of a covalent organic framework as a sensor for gemfibrozil pharmaceutical pollutants
Adindu, Eze A., Ushie, Abel I., Ekpong, Bassey O., Malu, Daniel G., Agurokpon, Daniel C., Akor, Faith O.
Published in Materials science & engineering. B, Solid-state materials for advanced technology (01.12.2024)
Published in Materials science & engineering. B, Solid-state materials for advanced technology (01.12.2024)
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The effect of chemically functionalized C60-nanocages as sorbents and sensors for methamphetamine drug: A DFT and QTAIM study
Hadi, Hamid, Lai, Chin-Hung, Agurokpon, Daniel C., de Oliveira, Heibbe C.B., Louis, Hitler
Published in Diamond and related materials (01.01.2024)
Published in Diamond and related materials (01.01.2024)
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Antimicrobial activity of guanidine-based terpolymers: Synthesis, Spectroscopy (FT-IR, 1H, and 13C NMR), Quantum chemical investigation, and molecular docking
Mujafarkani, N., Agurokpon, Daniel C., Hussien, Rania A., Ayoola, Oluwadamilola V., Alshdoukhi, Ibtehaj F., Sampathkumar, Gopinath, Alodhayb, Abdulrhman A., Ogbodo, Sopuruchuwku E., Benjamin, Innocent, Ahamed, A. Jafar, Ogar, Rose O., Louis, Hitler
Published in Journal of molecular structure (15.02.2024)
Published in Journal of molecular structure (15.02.2024)
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Comprehensive computational and pharmacokinetic investigation of an amide derivative (C34H34N8O4S2) as a potential drug candidate for tuberculosis: Unraveling structural analysis and reactivity descriptors
Iyam, Solomon O., Edeghor, Uwamere O., Andrew, Bitrus H., Agurokpon, Daniel C., Runde, Musa, Odey, Michael O., Akor, Faith O., Ekpong, Bassey O., Adindu, Eze A., Benjamin, Innocent
Published in Journal of the Indian Chemical Society (01.11.2024)
Published in Journal of the Indian Chemical Society (01.11.2024)
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Polar solvation molecular dynamics, quantum reactivity (ELF, HOMO–LUMO, NBO) studies, spectroscopy (FT-IR, UV), and the antibiotic potential of carbazide derivative via in-silico molecular docking
Mujafarkani, Nagoor, Adindu, Eze A., Godfrey, Obinna C., Agurokpon, Daniel C., Alawa, John A., Odey, Michael O., Gber, Terkumbur E., Owen, Aniekan E., Jafar Ahamed, Abdul Gafoor, Benjamin, Innocent, Louis, Hitler
Published in Zeitschrift für physikalische Chemie (Neue Folge) (25.06.2024)
Published in Zeitschrift für physikalische Chemie (Neue Folge) (25.06.2024)
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Retraction Note: Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H 2 S gas applications: intuition from computational study
Benjamin, Innocent, Louis, Hitler, Ogungbemiro, Festus O, Agurokpon, Daniel C, Ekpong, Bassey O, Gber, Terkumbur E, Pembere, Anthony M S
Published in Scientific reports (21.08.2024)
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Published in Scientific reports (21.08.2024)
Journal Article
Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H 2 S gas applications: intuition from computational study
Benjamin, Innocent, Louis, Hitler, Ogungbemiro, Festus O, Agurokpon, Daniel C, Ekpong, Bassey O, Gber, Terkumbur E, Pembere, Anthony M S
Published in Scientific reports (01.11.2023)
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Published in Scientific reports (01.11.2023)
Journal Article
Impact of polypyrrole units (pyrn; n=3, 5, 7, or 9) on the adsorption and excitation dynamics of enrofloxacin antibiotic interaction with hafnium-doped graphene/boron nitride (Hf@GP/BN) heterostructure: A theoretical perspective
Chukwu, Udochukwu G., Agwamba, Ernest C., Al-Mohaimeed, Amal M., Agurokpon, Daniel C., Chen, Tse-Wei, Ghotekar, Suresh, Pembere, Anthony M.S., Louis, Hitler
Published in Materials today communications (01.03.2024)
Published in Materials today communications (01.03.2024)
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