M.T. Ahmed, D. Roy, A.A. Roman, S. Islam, F. Ahmed, "C3B2 Quantum Dot: A Potential Candidate for Heavy Metal Ion Detection and Removal in Wastewater Treatment", Langmuir (2025), 41, 9456.
R.D. Daymond, F.H. Shihab, N. Siddique, M.T. Ahmed, A.A. Roman, D. Roy, "Al and Ti-doped black phosphorus as sensitive materials for adsorption of HF and H2S toxic gases: an ab initio study", RSC Advances, 2025, 15, 28703.
M.H.S. Fahim, A. Talha, S.R. Biswas, M.T. Ahmed, A.A. Roman, D. Roy, "Adsorption behavior of the blue phosphorene monolayer, doped with Ti and Cr, for CO2 and SO3 gases: A first-principles analysis", Surfaces and Interfaces, 2025, 72, 107318.
M.H. Rocky, F.H. Shihab, D. Roy, A.A. Roman, M.T. Ahmed, "Ab Initio Study of Ge-doped Boron Carbon Nitride Nanosheet for CH2O and CNCl Gas Sensing", Diamond and Related Materials, 2025, 158, 112681.
F.S. Shihab, M.F. Mou, D. Roy, A.A. Roman, M.T. Ahmed, "B4C4 Nanocluster Ring for Toxic Heavy Metal Ion Adsorption from Wastewater: A DFT Study", Journal of Physics and Chemistry of Solids (2025), 207, 112896.
M.H. Rocky, F.S. Shihab, D. Roy, A.A. Roman, M.T. Ahmed, "An ab initio study of S-doped penta-graphene for oxygen-based toxic gas sensing application", Materials Chemistry and Physics (2025), 345, 131277.
M.F. Mou, M. Khatun, D. Roy, A.A. Roman, M.T. Ahmed, "Density Functional Theory Calculations of Tetragonal Graphene Nanobowls for Toxic Heavy Metal Ion Removal from Wastewater", ACS Applied Nano Materials (2025), 8(7), 3497.
M.T. Ahmed, D. Roy, A.A. Roman, S. Islam, F. Ahmed, "Ab initio study of the graphyne-like γ-SiC nanoflake for toxic gas-sensing applications", Langmuir (2024), 40, 15332.
M.T. Ahmed, A.A. Roman, D. Roy, S. Islam, F. Ahmed, "Phosphorus-doped T-graphene nanocapsule toward O3 and SO2 gas sensing: a DFT and QTAIM analysis", Scientific Reports (2024), 14, 3467.
M.T. Ahmed, D. Roy, A.A. Roman, S. Islam, F. Ahmed, "A first principles study of RbSnCl3 perovskite toward NH3, SO2, and NO gas sensing", Nanoscale Advances (2024), 6, 1218.
M.T. Ahmed, D. Roy, A.A. Roman, Z. Kowser, S. Islam, F. Ahmed, "The adsorption of CO gas on the surface of boron nitride incorporating 2D carbon allotropes: a DFT analysis", Physica Scripta (2024), 99, 0659c7.
K. Hossain, M.T. Ahmed, R.A. Rabu, F. Ahmed, "First-principles investigations of As-doped tetragonal boron nitride nanosheets for toxic gas sensing applications", Nanoscale Advances (2024), 7, 354.
A. Talha, F.H. Shihab, M.T. Ahmed, A. A. Roman, Z. Kowser, D. Roy, "Density functional theory study of the adsorption and dissociation of OF2 and O3 gases on the surface of pristine and Al, Ti and Cr doped graphene", AIP Advances (2024), 14, 075008.
U. Bushra, M.A. Rahman, M.T. Ahmed, D. Roy, M.A. Badsha, "A first-principle study of optoelectronic, elastic, and thermodynamic properties of cubic perovskite FrQCl3 (Q= Be, Mg)", Physica B: Condensed Matter (2024), 697, 416702.
F. H. Shihab, A. Talha, M.T. Ahmed, A.A. Roman, M.M. Hasan, D. Roy, "The effect of double-doped (B, N) on graphene's N2O4 gas adsorption performance: an ab initio study", Adsorption (2024), 31, 23.
M.H. Rocky, M. Khatun, A.A. Roman, D. Roy, M.T. Ahmed, "A DFT study on boron carbon nitride and in-plane graphene-boron nitride nanosheets for O3 and F2 gas sensing", Computational and Theoretical Chemistry (2024), 1237, 114639.
M. Khatun, S. Hasan, D. Roy, A. A. Roman, M.T. Ahmed, "Ab initio study of hydrostatic pressure effect on structural, electronic, and optical properties of K₂MCdI₆ (M= Ca, Sr) perovskites", Optical and Quantum Electronics (2024), 57, 39.
M. Khatun, M.H. Rocky, A. A. Roman, D. Roy, M.A. Badsha, M.T. Ahmed, "Impact of N‐Doping on MoSe2 Monolayer for PH3, C2N2, and HN3 Gas Sensing: A DFT Study", ChemistryOpen (2024), e202400210.
A.Talha, P. Rahman, A. Tasnim, M.T. Ahmed, A.A. Roman, D. Roy, "To Examine the Adsorption Behavior and Dissociation of Hydrogen Selenide (H2Se) Gas on Pristine and Transition-Metal (Fe, Mn)-Doped Boron Nitride Nanosheets: A DFT Study", ChemistrySelect (2024), 9, e202401651.
R. Khatun, M.H. Rocky, D. Roy, A.A. Roman, M.T. Ahmed, "Ab initio study of Ti-doped C3N nanosheet as COCl2, O3, and HCN gas sensor", Computational and Theoretical Chemistry (2024), 1239, 114769.
I.J. Tonny, M. Khatun, D. Roy, A.A. Roman, M.T. Ahmed, "A first-principles investigation of BF3 and ClF3 gas sensing on N-defected AlN nanosheets", AIP Advances (2024), 14, 045136.
M.T. Ahmed, D. Roy, A.A. Roman, S. Islam, F. Ahmed, "A first-principles investigation of Cr adsorption on C 8 and B 4 N 4 nanocages in aqueous mediums", Physical Chemistry Chemical Physics (2023), 25, 32261
M.T. Ahmed, S. Islam, F. Ahmed, "A‐Site Cation Replacement of Hydrazinium Lead Iodide Perovskites by Borane Ammonium Ions: A DFT Calculation", ChemistryOpen (2023), 13, e202300207.
M.T. Ahmed, S. Islam, F. Ahmed, "Exchange-correlation functional's impact on structural, electronic, and optical properties of (N2H5) PbI3 perovskite", Heliyon (2023), 9(7), e17779.
M.T. Ahmed, S. Hasan, S. Islam, F. Ahmed, "First principles investigations of Cobalt and Manganese doped boron nitride nanosheet for gas sensing application", Applied Surface Science (2023), 623, 157083.
M.T. Ahmed, S. Islam, F. Ahmed, "Structural, optical, and electronic properties of boron nitride incorporated mobius carbon nanoribbon: a DFT calculation", Physica Scripta, (2023), 98, 035827.
S. Hasan, M.T. Ahmed, A. A. Roman, S. Islam, F. Ahmed, "Investigation of Structural, Electronic, and Optical Properties of Chalcogen-Doped ZrS2: A DFT Analysis", Advances in Materials Science and Engineering (2023), 2023, 6525507.
M.M. Chand, S. Islam, M.T. Ahmed, M.S. Bashar, F. Ahmed, "Synthesis and characterization of lithium-doped copper zinc tin sulfide (CZTS) thin films", AIP Advances (2023), 13, 125225.
M.T. Ahmed, S. Islam, F. Ahmed, "Density functional theory study of Mobius boron-carbon-nitride as potential CH4, H2S, NH3, COCl2 and CH3OH gas sensor", Royal Society Open Science (2022), 9, 220778.
M.T. Ahmed, S. Islam, M. S. Bashar, M.A. Hossain, F. Ahmed, "Synthesis and Characterizations of CH3NH3PbI3 : ZnS Microrods for Optoelectronic Applications", Advances in Materials Science and Engineering (2022), 2022, 7606339.
M.T. Ahmed, S. Islam, F. Ahmed, "Synthesis of (CH3NH3) 2CuCl4 nanoparticles by antisolvent engineering", Journal of Crystal Growth (2022), 587, 126637.
M.T. Ahmed, S. Islam, F. Ahmed, "Structural, vibrational, and electronic properties of γ-graphyne, γ-graphyne oxide, and boron nitride doped γ-graphyne: A DFT study", AIP Advances (2022), 12, 125110.
M.T. Ahmed, S. Islam, M. S. Bashar, F. Ahmed, "One‐Step Synthesis of (CH3NH3)2CuCl4:ZnS Thin Film for Optoelectronic Applications", Crystal Research and Technology (2022), 57, 2100235.
M.T. Ahmed, S. Islam, F. Ahmed, "Optical and electrical properties of perovskite microrods", Materialwissenschaft und Werkstofftechnik (2022), 53, 790–797.
M.T. Ahmed, S. Islam, F. Ahmed, "Comparative study on the crystallite size and bandgap of perovskite by diverse methods", Advances in Condensed Matter Physics (2022), 2022, 9535932.
K. Fatema, M.T. Ahmed, M. K. Hossain, F. Ahmed, "Structural and Morphological Properties of Single and Mixed Halide Pb-Based Perovskites", Advances in Condensed Matter Physics (2022), 2022, 6001569.
R. Khatun, M.T. Ahmed, S. Islam, M.K. Hossain, M.A. Hossain, F. Ahmed, "First-principles investigation of hexagonal boron-carbon-nitride (h-BCN) nanosheet (2D) as gas sensor towards toxic gases (CO, H2S, PH3, SO2, and HCN)", International Journal of Computational Materials Science and Surface Engineering (2021), 10, 184.