The dual role of porphyrin nanocarriers in favipiravir sensing and drug delivery: a DFT perspective

Nora Hamad Al-Shaalan, Hafiz Ali Rizwan, Muhammad Usman Khan, Abida Anwar, Muhammad Umar Khan, Muhammad Ramzan Saeed Ashraf Janjua, Sarah Alharthi and Amal Laref

New J. Chem., 2025, 49, 10965
DOI: 10.1039/D5NJ01520K

Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH3, PH3and NH3gases

Ernest C. Agwamba, Hitler Louis, Praise O. Olagoke, Terkumbur E. Gber, Gideon A. Okon, Chidera F. Fidelis and Adedapo S. Adeyinka

RSC Adv., 2023, 13, 13624
DOI: 10.1039/D3RA01279D

Dopant-driven electronic coupling and fast gas sensing in gold-boron co-doped Si/MoS2 heterostructures: a first-principles study

Trong Nhan Duong, Nguyen Vo Anh Duy, Nguyen Thanh Son, Chi Minh Phan, Duy Khanh Nguyen and Minh Triet Dang

RSC Adv., 2026, 16, 2685
DOI: 10.1039/D5RA08262E

Enhanced sensing characteristics of N doped and (N, O) co-doped molybdenum disulfide to detect toxic gases: a comprehensive first-principles study

Khiet An Vuong, Nguyen Hai Dang, Le Phuong Truong, Minh-Thuan Pham, D. M. Hoat, Minh Triet Dang, Guo-Ping Chang-Chien and Duy Khanh Nguyen

RSC Adv., 2026, 16, 3662
DOI: 10.1039/D5RA08975A

Recent advances in MoS2-based nanomaterial sensors for room-temperature gas detection: a review

Xu Tian, Shanli Wang, Haoyu Li, Mengyao Li, Ting Chen, Xuechun Xiao and Yude Wang

Sens. Diagn., 2023, 2, 361
DOI: 10.1039/D2SD00208F

RETRACTED: Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

Rawlings A. Timothy, Emmanuel E. D. Okon, Terkumbur E. Gber, Nnenna A. Onwuabusim, Nwokolo A. Obianuju, Offiong E. Offiong, Adedapo S. Adeyinka and Hitler Louis

ChemistrySelect, 2023, 8
DOI: 10.1002/slct.202303442

Studies on transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) for the detection and adsorption of acrolein: Insight from DFT approach

Inyang Oyo-Ita, Hitler Louis, Victory C. Nsofor, Henry O. Edet, Terkumbur E. Gber, Festus O. Ogungbemiro and Adedapo S. Adeyinka

Materials Science and Engineering: B, 2023, 296, 116668
DOI: 10.1016/j.mseb.2023.116668

Surface modification of transition metals (TM: Mn, Fe, Co) decorated Pt-doped carbon quantum dots (Pt@CQDs) nanostructure as nonenzymatic sensors for nitrotyrosine (a biomarker for Alzheimer): Perspective from density functional theory

Innocent Benjamin, Bassey O. Ekpong, Hewa Y. Abdullah, Ernest C. Agwamba, Isaac A. Anyambula, S. Adeyinka Adedapo and Hitler Louis

Materials Science in Semiconductor Processing, 2024, 174, 108245
DOI: 10.1016/j.mssp.2024.108245

Computational study of the interaction of metal ions (Na+, K+, Mg2+, Ca2+, and Al3+) with Quercetin and its antioxidant properties

Ededet A. Eno, Mohammed H. Shagal, Obinna C. Godfrey, Obinna C. Ngana, Joy E. Ekong, Terkumbur E. gber, Innocent Benjamin, Benedict U. Ugi and Hitler Louis

Journal of the Indian Chemical Society, 2023, 100, 101059
DOI: 10.1016/j.jics.2023.101059

A Novel Co3Se4‐CNFs Hybrid System as a Versatile Enhancer for Pd NPs Toward Ethylene Glycol Electrooxidation

Thabo Matthews, Tarekegn Heliso Dolla, Rhiyaad Mohamed, Tunde Lewis Yusuf, Paulina Chabalala, Ernest C. Agwamba, Bryan Patrick Doyle, Emanuela Carleschi, Lesego Malepe and Nobanathi Wendy Maxakato

Adv Materials Inter, 2025, 12
DOI: 10.1002/admi.202500475

Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2,2-dichlorovinyldimethylphosphate agrochemical based pollutant

Michael A. Akpe, Gideon A. Okon, Hitler Louis, Innocent Benjamin, Martilda U. Akem, Onyebuenyi I. Brown, Stephen A. Adalikwu and Adedapo S. Adeyinka

Sci Rep, 2023, 13
DOI: 10.1038/s41598-023-37650-8

Modeling of pristine, Ir- and Au-decorated C60 fullerenes as sensors for detection of hydroxyurea and nitrosourea drugs

Goodness J. Ogunwale, Hitler Louis, Terkumbur E. Gber and Adedapo S. Adeyinka

Journal of Environmental Chemical Engineering, 2022, 10, 108802
DOI: 10.1016/j.jece.2022.108802

RETRACTED: Nano-enhanced Drug Delivery of Dacarbazine using Heteroatoms (B, N, P, S) doped Ag-Functionalized Silicene Nanomaterials: Insight from Density Functional Theory

Victoria M. Bassey, Emmanuel E.D. Okon, Hitler Louis, Innocent Benjamin, Kelechi Chukwuemeka, Terkumbur E. Gber, Miracle C. Ezekiel, Suhaila W. Qader and Adedapo S. Adeyinka

Chemical Physics Impact, 2023, 7, 100297
DOI: 10.1016/j.chphi.2023.100297

Detection of C6H6, CO2, and H2S gases on arsenic (As) and cobalt (Co) doped quantum dots (QDs) nanostructured materials

Bassey E. Inah, Emmanuel E. D. Okon, Bitrus H. Andrew, Maxell-Borjor A. Eba, Henry O. Edet, Tomsmith O. Unimuke, Terkumbur E. Gber, Ernest C. Agwamba, Innocent Benjamin, Adedapo S. Adeyinka and Hitler Louis

Zeitschrift für Physikalische Chemie, 2024, 238, 1123
DOI: 10.1515/zpch-2023-0451

Quantitative Correlation for Recoverable Monolayer MoS2 Gas Sensing Mechanism: A Fundamental Approach

Tzu-En Huang, Hua-Hsing Liu, Chen-Yu Wang, Bor-Wei Liang, Ruei-Yu Hsu, Chiu-Hsien Wu, Kuan-Ming Hung, Yann-Wen Lan and Kuang Yao Lo

J. Phys. Chem. C, 2023, 127, 18015
DOI: 10.1021/acs.jpcc.3c03279

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

Daniel C. Agurokpon, Hitler Louis, Innocent Benjamin, Obinna C. Godfrey, Suresh Ghotekar and Adedapo S. Adeyinka

ACS Omega, 2023, 8, 42340
DOI: 10.1021/acsomega.3c04625

Modeling the anti-Methicillin-Resistant Staphylococcus aureus (MRSA) Activity of (E)-6-chloro-N 2 -phenyl-N 4 -(4-Phenyl-5-(Phenyl Diazinyl)-2λ 3 , 3 λ 2 - Thiazol-2-yl)-1, 3, 5-Triazine-2,4- Diamine

Innocent Benjamin, Hitler Louis, Francis O. Ekpen, Terkumbur E. Gber, Mathias E. Gideon, Iqrar Ahmad, Tomsmith O. Unimuke, Nyong P. Akanimo, Harun Patel, Ishegbe J. Eko, Ojima Simon, Ernest C. Agwamba and Emmanuel U. Ejiofor

Polycyclic Aromatic Compounds, 2023, 43, 7942
DOI: 10.1080/10406638.2022.2160773

Inflammatory Studies of Dehydroandrographolide: Isolation, Spectroscopy, Biological Activity, and Theoretical Modeling

Liu Ling, Hitler Louis, Bartholomew B. Isang, Wilfred Emori, Innocent Benjamin, Eze F. Ahuekwe, Chun-Ru Cheng and Amanda-Lee E. Manicum

Appl Biochem Biotechnol, 2024, 196, 417
DOI: 10.1007/s12010-023-04566-y

Isolation, vibrational analysis, quantum chemical studies, nature of bonding, and molecular docking studies of triterpenoid isolates from Ganoderma lucidum as potent typhoid fever agent

Emmanuel E.D. Okon, Daniel Oche, Ini U. Bassey, Wilfred Emori, Musa Runde, Suhailah W. Qader, Uwamere O. Edeghor, Michael Beshel, Amanda-Lee E. Manicum and Hitler Louis

Journal of the Indian Chemical Society, 2023, 100, 101065
DOI: 10.1016/j.jics.2023.101065

Toward Site-Specific Interactions of nH2 (n = 1–4) with Ga12As12 Nanostructured for Hydrogen Storage Applications

Udochukwu G. Chuwkwu, Hitler Louis, Henry O. Edet, Tomsmith O. Unimuke, Praise O. Olagoke and Adedapo S. Adeyinka

Energy Fuels, 2023, 37, 1353
DOI: 10.1021/acs.energyfuels.2c03481

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

Innocent Benjamin, Hitler Louis, Festus O. Ogungbemiro, Daniel C. Agurokpon, Bassey O. Ekpong, Terkumbur E. Gber and Anthony M. S. Pembere

Sci Rep, 2023, 13
DOI: 10.1038/s41598-023-46153-5

Molecular Modeling of Cu(II), Zn(II), and Hg(II) Metal Complexes of (E)-Benzo[d][1,3-dioxol-6-ylimino)methyl-4-bromophenol Schiffbase as Potential Antibacterial Agent

Ekeng-Ita I. Emmanuel, Okon E. E. Duke, Hitler Louis, Terkumbur E. Gber, Uzitem J. Undiandeye, Anna Imojara and Immaculata J. Ikot

Chemistry Africa, 2023, 6, 1363
DOI: 10.1007/s42250-022-00575-2

Systematic exo-endo encapsulation of hydroxyurea (HU) by Cu, Ag, and Au-doped gallium nitride nanotubes (GaNNT) for smart therapeutic delivery

Hitler Louis, Elizabeth N. Mbim, Gideon A. Okon, Uwem O. Edet, Innocent Benjamin, Emmanuel U. Ejiofor and Amanda-Lee E. Manicum

Computers in Biology and Medicine, 2023, 161, 106934
DOI: 10.1016/j.compbiomed.2023.106934

Molecular modeling and DFT studies of diazenylphenyl derivatives as a potential HBV and HCV antiviral agents

John A. Agwupuye, Hitlier Louis, Terkumbur E. Gber, Iqrar Ahmad, Ernest C. Agwamba, Asuquo Blessing Samuel, Ejike J. Ejiako, Harun Patel, Imabasi T. Ita and Victoria M. Bassey

Chemical Physics Impact, 2022, 5, 100122
DOI: 10.1016/j.chphi.2022.100122

First-principles study of adsorption and sensing properties of Re and Tc-doped gallium nitride nanotube (GaNNT) for oil-dissolved gases

Daniel Oche, Hitler Louis, Victoria M. Bassey, Gideon A. Okon, Henry O. Edet, Joshua T. Jumbo and Adedapo S. Adeyinka

Results in Chemistry, 2023, 5, 100980
DOI: 10.1016/j.rechem.2023.100980

Design of new bithieno thiophene (BTTI) central core-based small molecules as efficient hole transport materials for perovskite solar cells and donor materials for organic solar cells

Faheem Abbas, Mohsen D. Mohammadi, Hitler Louis, Ismail O. Amodu, Destiny E. Charlie and Terkumbur E. Gber

Materials Science and Engineering: B, 2023, 291, 116392
DOI: 10.1016/j.mseb.2023.116392

RETRACTED: Heteroatom (B, N, P, and S)-Doped Cyclodextrin as a Hydroxyurea (HU) Drug Nanocarrier: A Computational Approach

Lucy E. Afahanam, Hitler Louis, Innocent Benjamin, Terkumbur E. Gber, Immaculata J. Ikot and Amanda-Lee E. Manicum

ACS Omega, 2023, 8, 9861
DOI: 10.1021/acsomega.2c06630

Adsorption profiles of chlorinated industrial gases on metal (Cu, Mn and Ni) doped fullerenes using DFT, QTAIM and NCI analysis

Fredrick C. Asogwa, Hitler Louis, Veronica Asuquo, Henry O. Edet, Daniel Oche and Adedapo S. Adeyinka

Chem. Pap., 2024, 78, 1303
DOI: 10.1007/s11696-023-03167-7

X-Ray Crystallography, Spectral Analysis, DFT Studies, and Molecular Docking of (C 9 H 15 N 3 )[CdCl 4 ] Hybrid Material against Methicillin-Resistant Staphylococcus aureus (MRSA)

Afef Gannouni, Hitler Louis, Thierry Roisnel, Bartholomew B. Isang, Innocent Benjamin and Riadh Kefi

Polycyclic Aromatic Compounds, 2024, 44, 178
DOI: 10.1080/10406638.2023.2169721

Investigation of the site-specific binding interactions and sensitivity of ochratoxin with aluminum nitride (Al12N12) nanoclusters. An intuition from Quantum Chemical Calculations

Ernest C. Agwamba, Hitler Louis, Innocent Benjamin, Ernest E. Ekereke, Gideon E. Mathias, Eze F. Ahuekwe and Adedapo S. Adeyinka

Chemical Physics Impact, 2023, 6, 100221
DOI: 10.1016/j.chphi.2023.100221

RETRACTED: Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al12N12 nanostructures as sensors for flutamide anticancer drug

Emmanuel U. Ejiofor, Joyce E. Ishebe, Innocent Benjamin, Gideon A. Okon, Terkumbur E. Gber and Hitler Louis

Heliyon, 2023, 9, e20682
DOI: 10.1016/j.heliyon.2023.e20682

Adsorption, excitation analysis, and the mechanism of tetracycline photodegradation by Ca12O12-PEDOT, Mg12O12-PEDOT, and Zn12O12-PEDOT hybrid materials: Perspective from first-principles study

Remigius C. Anozie, Hitler Louis, Ibtehaj F. Alshdoukhi, Terkumbur E. Gber, Abdullah G. Al-Sehemi, Ernest C. Agwamba, Yasar N. Kavil, Sunday G. Olisaeloka, Festus O. Ogungbemiro and Adedapo S. Adeyinka

Materials Chemistry and Physics, 2024, 312, 128632
DOI: 10.1016/j.matchemphys.2023.128632

Anti-hypertensive properties of 2-[N-(4-methylbenzenesulfonyl)-1-phenylformamido]-n-(4-nitrophenyl)-3-phenylpropenamide: Experimental and theoretical studies

David I. Ugwu, Fredrick C. Asogwa, Sunday G. Olisaeloka, James A. Ezugwu, Sunday C. Ogbuke, Innocent Benjamin, Hitler Louis, Terkumbur E. Gber, Mirabel C. Ugwu, Florence U. Eze and Amanda-Lee E. Manicum

Chemical Physics Impact, 2023, 6, 100158
DOI: 10.1016/j.chphi.2022.100158

Transition metals tailoring of phosphorus-doped gallium nitride nanotubes as sensors for N-butenyl homoserine lactone (BHL): A computational study

Bassey O. Ekpong, Hewa Y. Abdullah, Emmanuel Emmanuel, Innocent Benjamin and Daniel C. Agurokpon

Computational and Theoretical Chemistry, 2024, 1241, 114914
DOI: 10.1016/j.comptc.2024.114914

Adsorption properties of metal functionalized fullerene (C59Au, C59Hf, C59Ag, and C59Ir) nanoclusters for application as a biosensor for hydroxyurea (HXU): insight from theoretical computation

Chioma G. Apebende, Hitler Louis, Aniekan E. Owen, Innocent Benjamin, Ismail O. Amodu, Terkumbur E. Gber and Fredrick C. Asogwa

Zeitschrift für Physikalische Chemie, 2022, 236, 1515
DOI: 10.1515/zpch-2022-0126

Trapping of dichlorosilane (H2SiCl2) gas by transition metals doped fullerene nanostructured materials

Tabe N. Ntui, Hitler Louis, Bartholomew B. Isang, Anna Imojara, Ismail O. Amodu, Innocent Benjamin, Ayodele Akinterinwa and Adedapo S. Adeyinka

Journal of the Indian Chemical Society, 2023, 100, 100940
DOI: 10.1016/j.jics.2023.100940

Modeling of Anthranilhydrazide (HL1) Salicylhydrazone and Its Copper Complexes Cu(I) and Cu(II) as a Potential Antimicrobial and Antituberculosis Therapeutic Candidate

Patrick M. Utsu, Terkumbur E. Gber, Deborah O. Nwosa, Adanna D. Nwagu, Innocent Benjamin, Immaculata J. Ikot, Ededet A. Eno, Offiong E. Offiong, Adedapo S. Adeyinka and Hitler Louis

Polycyclic Aromatic Compounds, 2024, 44, 1109
DOI: 10.1080/10406638.2023.2186444

First principle investigation on gas sensing properties of MoS2/ZnO heterojunction

Jianbang Gao, Kewei Gao, Lincheng Miao, Jijun Ding, Haixia Chen, Haiwei Fu and Jianhong Peng

Microchemical Journal, 2024, 206, 111414
DOI: 10.1016/j.microc.2024.111414

Elucidation of collagen amino acid interactions with metals (B, Ni) encapsulated graphene/PEDOT material: Insight from DFT calculations and MD simulation

Rawlings A. Timothy, Hitler Louis, Eze A. Adindu, Terkumbur E. Gber, Ernest C. Agwamba, Offiong E. Offiong and Anthony M.S. Pembere

Journal of Molecular Liquids, 2023, 390, 122950
DOI: 10.1016/j.molliq.2023.122950

Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX2O (X=H, F, Cl, and Br)

Mohsen Doust Mohammadi, Faheem Abbas, Hitler Louis, Zonish Zeb, Martilda U. Akem and Innocent Benjamin

ChemistrySelect, 2023, 8
DOI: 10.1002/slct.202300504

Therapeutic Potential of B12N12-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials

Kelechi Chukwuemeka, Hitler Louis, Innocent Benjamin, Peter A. Nyong, Emmanuel U. Ejiofor, Ededet A. Eno and Amanda-Lee E. Manicum

ACS Appl. Bio Mater., 2023, 6, 1146
DOI: 10.1021/acsabm.2c00986

Reactivity and Structural Investigation of Tetrahydroneoprzewaquinone A as an Anti-Inflammatory Agent: An Experimental and Molecular Modeling Perspective

Emmanuel U. Ejiofor, Richard U. Ukpanukpong, Ernest C. Agwamba, Innocent Benjamin, Eze F. Ahukwe, Kube T. Maxwell, Uwem O. Edet, Ini U. Bassey, Maryjane C. Muozie, Amanda-Lee Ezra Manicum and Hitler Louis

Polycyclic Aromatic Compounds, 2024, 44, 4759
DOI: 10.1080/10406638.2023.2257842

RETRACTED: Synthesis, characterization, and molecular modeling of phenylenediamine-phenylhydrazine-formaldehyde terpolymer (PPHF) as potent anti-inflammatory agent

N. Mujafarkani, Victoria Bassey, Jumbo J. Tokono, A. Jafar Ahamed, Innocent Benjamin, Daniel C. Agurokpon, Yohanna J. Waliya and Hitler Louis

Heliyon, 2023, 9, e18067
DOI: 10.1016/j.heliyon.2023.e18067

Rapid identification of sulfur defect levels in MoS₂ and MoSe₂ nanomaterials and their reaction with thiol molecules through defect-induced dimerization of 5-thio-2-nitrobenzoic acid

S. Santhoshkumar, Yu-Chan Wu, Liu Bo-Yu and Wei-Lung Tseng

Sensors and Actuators B: Chemical, 2026, 454, 139577
DOI: 10.1016/j.snb.2026.139577

RETRACTED: Modelling of Tungsten (C59W), Osmium (C59Os), and Platinum (C59Pt) Doped Fullerenes for Drug Delivery of Biguanides (BNG) and Metformin (MET): DFT Perspective

Hitler Louis, Martilda U. Akem, Innocent Benjamin, Udochukwu G. Chukwu, Fredrick C. Asogwa and Adedapo S. Adeyinka

ChemistrySelect, 2023, 8
DOI: 10.1002/slct.202203298

Detection of hydrogen fluoride (HF) gas by Mg12O11-X (X = S, P, N, and B) nanosurfaces

Stephen A. Adalikwu, Hitler Louis, Henry O. Edet, Innocent Benjamin, ThankGod C. Egemonye, Ededet A. Eno and Adedapo S. Adeyinka

Chemical Physics Impact, 2022, 5, 100129
DOI: 10.1016/j.chphi.2022.100129

Mechanistic Molecular Insights and Quantum Biological Properties of Methyl-Imidazole Derivatives as Potential Anticancer Agents

Simplice Koudjina, John A. Agwupuye, Terkumbur E. Gber, Muhammad Zeeshan, Providence B. Ashishie, Sidra Batool, Prince David, Eleonore Y. Ladekan and Guy Y.S. Atohoun

ajc, 2025, 37, 1211
DOI: 10.14233/ajchem.2025.33290

Modeling the Interactionof F-gases on Ruthenium-Doped Boron Nitridenanotube

Hitler Louis, Ismail O. Amodu, Ededet A. Eno, Innocent Benjamin, Terkumbur E. Gber, Tomsmith O. Unimuke, Bartholomew B. Isang and Adedapo S. Adeyinka

Chemistry Africa, 2023, 6, 1961
DOI: 10.1007/s42250-023-00645-z

Surface reaction mechanisms research of Titanium disulfide particle modified C3N nanosheet to fault gases in oil-immersed transformers

Qiulin Chen, Tao Li, Yu Chen, Hongyu Zhou, Conglai Bi, Guolin Yang, Wei Zeng, Lin Liu, Yi Liao, Maozheng Wang, Ying Deng and Xingliang Jiang

Surfaces and Interfaces, 2023, 41, 103216
DOI: 10.1016/j.surfin.2023.103216

Anti-inflammatory biomolecular activity of chlorinated-phenyldiazenyl-naphthalene-2-sulfonic acid derivatives: perception from DFT, molecular docking, and molecular dynamic simulation

Akaninyene D. Udoikono, Ernest C. Agwamba, Hitler Louis, Innocent Benjamin, Iqrar Ahmad, Emmanuel U. Ejiofor, Eze F. Ahuekwe, Kelechi Chukwuemeka, Adedapo S. Adeyinka, Harun M. Patel, Amanda-Lee Manicum and Moses Edim

Journal of Biomolecular Structure and Dynamics, 2023, 41, 10136
DOI: 10.1080/07391102.2022.2153414

Adsorption of NO2, SO2, H2S, and NH3 on Os-Doped WSe2 Monolayers: A First-Principles Study

Long Lin, Xinchun Li, Chaowen Xue, Xiaolin Cai, Hualong Tao and Zhanying Zhang

Langmuir, 2023, 39, 15142
DOI: 10.1021/acs.langmuir.3c02464

Single-atoms (B, P, S, Si) doping of Pt-coordinated graphitic carbon nitride (Pt@g-C3N4) nanostructured as sensors for Buprofezin (BPF) insecticide: Outlook from computational study

Michael O. Odey, Gideon A. Okon, Abdullah G. Al-Sehemi, Eze A. Adindu, Yasar N. Kavil, Ernest C. Agwamba, Ammar M. Bakheet, Anthony M.S. Pembere and Hitler Louis

Journal of Organometallic Chemistry, 2023, 1002, 122923
DOI: 10.1016/j.jorganchem.2023.122923

RETRACTED: Transition Metal-Decorated B12N12–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

Innocent Benjamin, Hitler Louis, Gideon A. Okon, Suhailah W. Qader, Lucy E. Afahanam, Chidera F. Fidelis, Ededet A. Eno, Emmanuel E. Ejiofor and Amanda-Lee E. Manicum

ACS Omega, 2023, 8, 10006
DOI: 10.1021/acsomega.2c07250

Flexible Synergistic MoS2 Quantum Dots/PEDOT: PSS Film Sensor for Acetaldehyde Sensing at Room Temperature

Ling Jin, Kai Yang, Lifan Chen, Ruran Yan, Lifang He, Mingfu Ye, Hongbin Qiao, Xiangfeng Chu, Hong Gao and Kui Zhang

Anal. Chem., 2023, 95, 8859
DOI: 10.1021/acs.analchem.3c00365

Influence of anionic species on the molecular structure, nature of bonding, reactivity, and stability of ionic liquids-based on 1-butyl-3-methylimidazolium

Mbang I. Ofem, Chinyere A. Ayi, Hitler Louis, Terkumbur E. Gber and Ayi A. Ayi

Journal of Molecular Liquids, 2023, 387, 122657
DOI: 10.1016/j.molliq.2023.122657

Investigating the physicochemical properties and pharmacokinetics of curcumin employing density functional theory and gastric protection

Suhailah Wasman Qader, A. Suvitha, Mehmet Ozdemir, Innocent Benjamin, Anu Sai Ram Nsa, Martilda U. Akem, Ahuekwe Eze Frank and Emereze C. Eluwa

Chemical Physics Impact, 2022, 5, 100130
DOI: 10.1016/j.chphi.2022.100130

Computational Study of the Interaction of C12P12 and C12N12 Nanocages with Alendronate Drug Molecule

Louis Hitler, John F. Eze, Adanna D. Nwagu, Henry O. Edet, Tomsmith O. Unimuke, Ededet A. Eno, Vincent N. Osabor and Adedapo S. Adeyinka

ChemistrySelect, 2023, 8
DOI: 10.1002/slct.202203607

Antibacterial Potential of Trihydroxycyclohexa-2,4-Diene-1-Carboxylic Acid: Insight from DFT, Molecular Docking, and Molecular Dynamic Simulation

Aniekan E. Owen, Chioma M. Chima, Iqrar Ahmad, Wilfred Emori, Ernest C. Agwamba, Chun-Ru Cheng, Innocent Benjamin, Harun Patel, Eze F. Ahuekwe, Mmefone A. Ojong, Chioma B. Ubah, Amanda-Lee E. Manicum and Hitler Louis

Polycyclic Aromatic Compounds, 2024, 44, 2128
DOI: 10.1080/10406638.2023.2214280

Natural Andrographolide Isolated from Andrographis paniculata as Potent Epileptic Agent: Spectroscopy, Molecular Structure, and Molecular Docking Investigation

Aniekan E. Owen, Hitler Louis, Emmanuel U. Ejiofor, Wilfred Emori, Terkumbur E. Gber, Innocent Benjamin, Chun-Ru Cheng, Muyiwa M. Orosun, Liu Ling and Adedapo S. Adeyinka

Chemistry Africa, 2023, 6, 2445
DOI: 10.1007/s42250-023-00657-9

Metals (Cu, Ag, Au) encapsulated gallium nitride nanotubes (GaNNTs) as sensors for hexabromodiphenyl ether (HBDE) emerging organic pollutant: A computational study

Festus O. Ogungbemiro, Hitler Louis, Innocent Benjamin, Gideon A. Okon, Israel E. Okon, John A. Agwupuye and Adedapo S. Adeyinka

Journal of Saudi Chemical Society, 2023, 27, 101667
DOI: 10.1016/j.jscs.2023.101667

Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C23X)

Hitler Louis, Chioma M. Chima, Ismail O. Amodu, Terkumbur E. Gber, Tomsmith O. Unimuke and Adedapo S. Adeyinka

ChemistrySelect, 2023, 8
DOI: 10.1002/slct.202203843

Heteroatoms (B, N, and P) doped on nickel-doped graphene for phosgene (COCl2) adsorption: insight from theoretical calculations

D.O. Odey, H.O. Edet, H. Louis, T.E. Gber, A.D. Nwagu, S.A. Adalikwu and A.S. Adeyinka

Materials Today Sustainability, 2023, 21, 100294
DOI: 10.1016/j.mtsust.2022.100294

RETRACTED: Quantum capacitances of transition metal-oxides (CoO, CuO, NiO, and ZnO) doped graphene oxide nanosheet: Insight from DFT computation

Idongesit J. Mbonu, Ernest E. Ekereke, Terkumbur E. Gber, Cookey Iyen, Ismail Hossain, Godwin O. Egah, Ernest C. Agwamba, Adedapo S. Adeyinka and Hitler Louis

Chemical Physics Impact, 2024, 8, 100439
DOI: 10.1016/j.chphi.2023.100439

RETRACTED: 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

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 and Hitler Louis

Chemical Physics Impact, 2023, 7, 100352
DOI: 10.1016/j.chphi.2023.100352

Adsorption of pentabromodiphenylether pollutant by metals (Si, Ge, Sn) encapsulated Zn12O12 nanoclusters: a computational study

Onyebuenyi I. Brown, Maxwell-Borjor A. Eba, John A. Agwupuye, Terkumbur E. Gber, Immaculata J. Ikot, Joseph O. Odey, Dorncklaimz E. Enamhe, Adedapo S. Adeyinka and Hitler Louis

Zeitschrift für Physikalische Chemie, 2023, 237, 1983
DOI: 10.1515/zpch-2023-0349

Multidimensional insight into the corrosion mitigation of clonazepam drug molecule on mild steel in chloride environment: Empirical and computer simulation explorations

F.E. Abeng, B.I. Ita, V.C. Anadebe, V.I. Chukwuike, K.M. Etiowo, P.Y. Nkom, O.O. Ekerenam, N.B. Iroha and I.J. Ikot

Results in Engineering, 2023, 17, 100924
DOI: 10.1016/j.rineng.2023.100924

Metals (B, Ni) encapsulation of graphene/PEDOT hybrid materials for gas sensing applications: A computational study

Terkumbur E. Gber, Christopher A. Agida, Hitler Louis, Providence B. Ashishie, Daniel Oche, Ogonna F. Ede, Ernest C. Agwamba and Adedapo S. Adeyinka

Talanta Open, 2023, 8, 100252
DOI: 10.1016/j.talo.2023.100252

The role of interface traps to affect monolayer MoS2 phototransistor

Tzu-En Huang, Chen-Yu Wang, Hua-Hsing Liu, Bor-Wei Liang, Ruei-Yu Hsu, Yu-Yang Chen, Yann-Wen Lan, Kuan-Ming Hung and Kuang Yao Lo

Chinese Journal of Physics, 2025, 93, 233
DOI: 10.1016/j.cjph.2024.12.007

RETRACTED: Investigating the potential of thiazolyl carbohydrazides derivatives as anti-Candida albicans agents: An intuition from molecular modelling, pharmacokinetic evaluation, and molecular docking analysis

Innocent Benjamin, Chioma U. Benson, Stephen A. Adalikwu, Favour A. Nduoma, Faith O. Akor, Michael O. Odey, Esther C. Ezeani, Isaac A. Anyambula, Maryann A. Odume and Hitler Louis

Chemical Physics Impact, 2023, 7, 100275
DOI: 10.1016/j.chphi.2023.100275

Metals (Ga, In) encapsulated aluminum nitride nanotubes (AlNNTs) as nonenzymatic sensors for biomarker volatiles of liver cirrhosis: A computational study

Obinna C. Godfrey, Hitler Louis, Abdullah G. Al-Sehemi, Terkumbur E. Gber, Yasar N. Kavil, Ogonna F. Ede, Faith O. Akor and Adedapo S. Adeyinka

Journal of Molecular Liquids, 2023, 392, 123398
DOI: 10.1016/j.molliq.2023.123398

Assessing the Performance of Transition Metals (M = Hf, Ti, and Zr) Decorated Silicon Carbide Nanotubes (M@SiCNTs) for Hydrogen Storage Applications: Insights from Theoretical Calculations

Udochukwu G. Chukwu, Tomsmith O. Unimuke, Youssef Trabelsi, Sopuruchukwu E. Ogbodo, Ali Shawabkeh, Ernest C. Agwamba, Terkumbur E. Gber, Adedapo S. Adeyinka and Hitler Louis

ACS Appl. Energy Mater., 2024, 7, 260
DOI: 10.1021/acsaem.3c02555

Modeling of Cu, Ag, and Au-decorated Al12Se12 nanostructured as sensor materials for trapping of chlorpyrifos insecticide

Michael A. Akpe, Hitler Louis, Terkumbur E. Gber, Chioma M. Chima, Onyebuenyi I. Brown and Adedapo S. Adeyinka

Computational and Theoretical Chemistry, 2023, 1226, 114218
DOI: 10.1016/j.comptc.2023.114218

First-principle study of Cu-, Ag-, and Au-decorated Si-doped carbon quantum dots (Si@CQD) for CO2 gas sensing efficacies

Gideon A. Okon, Hitler Louis, Ededet A. Eno, Kelechi Chukwuemeka, Ernest C. Agwamba and Adedapo S. Adeyinka

J Mol Model, 2023, 29
DOI: 10.1007/s00894-023-05627-z

Insights on molecular modeling and supramolecular arrangement of bilastine polymorphs

Lauriane G. Santin, Lara F. Moreira, Nathan V. C. Oliveira, Vitória L. A. Paiva, Marina R. Ribeiro, Solemar S. Oliveira and Hamilton B. Napolitano

J Mol Model, 2024, 30
DOI: 10.1007/s00894-024-05951-y

Quantum computational and experimental spectroscopic investigation (FT-IR, Raman, UV–Vis), PES, LHE and topological investigations of 7-[(2R)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione

S. Gayathri, M. Saravanakumar, P. Manikandan, Jamal M. Khaled, S. Sakthivel and S. Muthu

Journal of Photochemistry and Photobiology A: Chemistry, 2025, 459, 116067
DOI: 10.1016/j.jphotochem.2024.116067

CRISPR-assisted MoS2@TQD nanosheets-based lateral flow assay for dual-mode and sensitive diagnosis of SARS-CoV-2

Yinuo Sun, Han Han, Rongtao Zhao, Xiaoxian Liu, Zhenzhen Liu, Jing Liang, Bingwei Wang, Baohua Zhao, Yuanfeng Pang and Rui Xiao

Microchim Acta, 2025, 192
DOI: 10.1007/s00604-025-07544-9

B- and Al-Doped Porous 2D Covalent Organic Frameworks as Nanocarriers for Biguanides and Metformin Drugs

Stephen A. Adalikwu, Hitler Louis, Anthony C. Iloanya, Henry O. Edet, Martilda U. Akem, Ededet A. Eno and Amanda-Lee E. Manicum

ACS Appl. Bio Mater., 2022, 5, 5887
DOI: 10.1021/acsabm.2c00855

Modeling of transition metals coordination polymers of benzene tricarboxylate and pyridyl oxime-based ligands for application as antibacterial agents

Patrick M. Utsu, Chinyere A. Anyama, Terkumbur E. Gber, Ayi A. Ayi and Hitler Louis

Journal of the Indian Chemical Society, 2023, 100, 100993
DOI: 10.1016/j.jics.2023.100993

Single crystal investigation, spectroscopic, DFT studies, and in-silico molecular docking of the anticancer activities of acetylacetone coordinated Re(I) tricarbonyl complexes

Amanda-Lee E. Manicum, Hitler Louis, Gideon E. Mathias, Ernest C. Agwamba, Frederick P. Malan, Tomsmith O. Unimuke, Wakopo J. Nzondomyo, Sibusiso A. Sithole, Supratim Biswas and Sharon Prince

Inorganica Chimica Acta, 2023, 546, 121335
DOI: 10.1016/j.ica.2022.121335

Density functional theory (DFT) computation of pristine and metal-doped MC59 (M = Au, Hf, Hg, Ir) fullerenes as nitrosourea drug delivery systems

Chioma G. Apebende, Goodness J. Ogunwale, Hitler Louis, Innocent Benjamin, Michael T. Kadiri, Aniekan E. Owen and Amanda-Lee E. Manicum

Materials Science in Semiconductor Processing, 2023, 158, 107362
DOI: 10.1016/j.mssp.2023.107362

Electronic Structure Property and Disposal Efficiency of 2,2-Dichloropropionic Acid Using Metalloid (B, Si and Ge)-Decorated Gallium Nano-clusters (Ga12X12 (X = N, O))

Fredrick C. Asogwa, Hitler Louis, Terkumbur E. Gber, Bienfait K. Isamura and Stephen A. Adalikwu

J. Comput. Biophys. Chem., 2024, 23, 63
DOI: 10.1142/S2737416523500515

Detection of XH3 gas (X=N, P, and As) on Cu- functionalized C2N nanosheet: DFT perspective

H.M. Badran, S․Abdel Aal and H.Y. Ammar

Surfaces and Interfaces, 2025, 58, 105858
DOI: 10.1016/j.surfin.2025.105858

Synthesis, Spectroscopic, DFT Study, and Molecular Modeling of Thiophene-Carbonitrile Against Enoyl-ACP Reductase Receptor

Tabe N. Ntui, Emmanuella E. Oyo-Ita, John A. Agwupuye, Innocent Benjamin, Ishegbe J. Eko, Emmanuel I. Ubana, Kokolo M. Etiowo, Emereze C. Eluwa and Anna Imojara

Chemistry Africa, 2023, 6, 945
DOI: 10.1007/s42250-022-00544-9

Ultra-fast detection of ethanol and humidity at room temperature by microboxes formed MoS2 gas sensor prepared with quick double step sulfurization process

Hamit Öztürk and Murat Kaleli

J Mater Sci: Mater Electron, 2025, 36
DOI: 10.1007/s10854-025-15926-1

First-Principles Investigation of B, O and B, N Co-Doped MoS2 Monolayers toward CO, CO2, and NH3 Gases

Huynh Anh Huy, Vuong Khiet An, Phuong Truong Le, Hai Dang Nguyen, Minh-Thuan Pham, Oleg Khyzhun, Duy Dat Vo and Duy Khanh Nguyen

ACS Appl. Nano Mater., 2026, 9, 2105
DOI: 10.1021/acsanm.5c05571

Spectroscopic, DFT study, and molecular docking investigation of N-(3-methylcyclohexyl)-2-phenylcyclopropane-1-carbohydrazide as a potential antimicrobial drug

Precious S. Idante, Gloria C. Apebende, Hitler Louis, Innocent Benjamin, Uzitem J. Undiandeye and Immaculata J. Ikot

Journal of the Indian Chemical Society, 2023, 100, 100806
DOI: 10.1016/j.jics.2022.100806

Transition metal dichalcogenide based toxic gas sensing

Eduard Llobet

Current Opinion in Environmental Science & Health, 2024, 37, 100533
DOI: 10.1016/j.coesh.2024.100533

Synthesis, Vibrational Analysis, Electronic Structure Property Investigation and Molecular Simulation of Sulphonamide‐Based Carboxamides against Plasmodium Species

Fredrick C. Asogwa, Florence U. Eze, Jenavine O. Mba, James A. Ezugwu, Hitler Louis, Terkumbur E. Gber, Sunday C. Ogbuke, Mirabel C. Ugwu, Adedapo S. Adeyinka and David I. Ugwu

ChemistrySelect, 2023, 8
DOI: 10.1002/slct.202203208

Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drug

Terkumbur E. Gber, Benjamin Etinwa, Innocent Benjamin, Ernest Ekereke, Offiong E. Offiong, Adedapo S. Adeyinka and Hitler Louis

Chemical Physics Impact, 2023, 7, 100291
DOI: 10.1016/j.chphi.2023.100291

Millettia aboensis leaves extract as eco-friendly corrosion inhibitor for mild steel in acidizing solution: From experimental to molecular level prediction

Fidelis E. Abeng, Benedict I. Ita, Magdalene E. Ikpi, Vitalis I. Chukwuike, Alexander I. Ikeuba, Moses M. Edim, Maduabuchi A. Chidiebere, Abhinay Thakur and Valentine C. Anadebe

Results in Engineering, 2024, 24, 102950
DOI: 10.1016/j.rineng.2024.102950

RETRACTED: Therapeutic Delivery Potential of Covalent Organic Framework (COF): Intuition from Theoretical Calculations

Mohsen D. Mohammadi, Hitler Louis, Innocent Benjamin, Daniel Oche, Hitendra M. Patel and Henry O. Edet

ChemistrySelect, 2024, 9
DOI: 10.1002/slct.202303529

First principles study of thermal properties of Co-doped single-layer MoS2 at room temperature

Shahzad Ahmad, Saira Khanam and Usman Younis

Phys. Scr., 2025, 100, 065939
DOI: 10.1088/1402-4896/add5a8