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Research Positions:
Research Positions:
[7] May 2024 – Current: Bol Group and Zimmerman Group, University of Michigan - Ann Arbor, United States - PhD Student, Experimental and theoretical study of 2D layered nanomaterials (TMD and MXenes), Supervisor: Prof. Ageeth Bol, and Prof. Paul Zimmerman
[6] January – April 2024: Bol Group, University of Michigan - Ann Arbor, United States - Graduate Rotation Student, Synthesis of 2D layered nanomaterials (TMD and MXenes) using Chemical Vapor Deposition, Supervisor: Prof. Ageeth Bol
[5] September – December 2023: Zimmerman Group, University of Michigan - Ann Arbor, United States - Graduate Rotation Student, Selective Configuration Interaction and Orbital Optimization Methods, Supervisor: Prof. Paul Zimmerman
[4] September 2021 – July 2023: MolMatTC (Molecular Materials Theoretical Chemistry), University of Valencia, Spain - Master’s and Thesis Student, Multistate Diabatization Schemes for the Evaluation of Excitonic Couplings in Molecular Pairs, Supervisor: Dr. Juan Aragó
[3] September – November 2022: MoLECoLab (Modeling Light & Environment in Complex Systems), University of Pisa, Italy - Thesis Student, Multistate Diabatization Schemes for the Evaluation of Excitonic Couplings in Molecular Pairs, Supervisor: Dr. Lorenzo Cupellini
[2] July – August 2022: MESG (Molecular Electronic Structure Group), Donostia International Physics Center, Spain - Summer Intern, Project: Exploring Triplet to Doublet Excitation Energy Transfer in A Model Molecular Radical System, Supervisor: Dr. David Casanova and Dr. Claire Tonnelé
[1] July 2019 – June 2021: CPRL (Computational Physics Research Laboratory), Jahangirnagar University, Bangladesh - Undergraduate Student, Low-Dimensional Nanomaterials, Supervisor: Prof. Tahmina Ferdous
Research Skills:
Research Skills:
Synthesis: Atomic Layer Deposition, Chemical Vapor Deposition
Characterization: Raman Spectroscopy, Xray Diffraction, X-ray Photoelectron Spectroscopy, Atomic Force Microscopy, Scanning Electron Microscopy
Simulation and Software Skills: Gaussian, Q-Chem, VASP, ORCA, AMBER, GROMACS, GAMESS, LAMMPS, AIMALL, Multiwfn, Visual Molecular Dynamics, Molden, Gauss View, Gauss Sum, Matlab, Origin, LaTex, Microsoft Word, PowerPoint, Excel. [All as part of research or coursework]
Programming Languages: C (with high school coursework, 2013-14), C++ (with undergraduate coursework, 2017), Fortran (with Master's Coursework, 2021-22), Python (Master's projects, 2021-22)
HPC: Bash, Portable Batch System (PBS), Simple Linux Utility for Resource Management (SLURM), Message Passing Interface (MPI), OpenMP, OpenACC, CUDA; [All as part of master's coursework]
Grants and Scholarships:
Grants and Scholarships:
[3] June 2024: Rackham Graduate Student Research Grant (Pre-Candidate), University of Michigan, MI, US
[2] July 2022 – August 2022: Donostia International Physics Center Summer Internship Grant 2022, DIPC, ES
[1] September 2021 – August 2023: Erasmus Mundus Joint Master’s Degree Scholarship, EECEA, EU
Journal Publications
Journal Publications
[2] M. R. Hossain, M. M. Hasan, N. Ashrafi, H. Rahman, M. S. Rahman, F. Ahmed, T. Ferdous, M. A. Hossain, (2021) “Adsorption behaviour of metronidazole drug molecule on the surface of hydrogenated graphene, boron nitride and boron carbide nanosheets in gaseous and aqueous medium: A comparative DFT and QTAIM insight”, Phys. E Low-dimensional Syst. Nanostructures, v.126, p. 114483, DOI: 10.1016/j.physe.2020.114483
Physica E: Low-Dimensional Systems and Nanostructures
Publisher: Elsevier
Coverage: 1974, 1997-Present
Impact Factor: 3.382 (2020)
SJR Rank: Q2 (2020)
[1] H. Rahman, M.R. Hossain, T. Ferdous (2020) "The recent advancement of low-dimensional nanostructured materials for drug delivery and drug sensing application: A brief review", J. Mol. Liq., v. 320 (Part A), p. 114427. DOI: 10.1016/j.molliq.2020.114427.
*Got featured on the "Elsevier Public Health Emergency Collection", and the full Text is made available on NIH, WHO, and ScienceDirect websites by Elsevier.
Journal of Molecular Liquids
Publisher: Elsevier
Coverage: 1983-Present
Impact Factor: 6.165 (2020)
SJR Rank: Q1 (2020)
International Conference Proceedings
International Conference Proceedings
[4] H. Rahman, A. Fyroz, R. Hossain, and T. Ferdous (2020) “Structural, optical and magnetic properties of B8, FeB8, CoB8, NiB8 nanoclusters: A DFT study,” 2020 IEEE Region 10 Symposium (TENSYMP), 5 - 7 June 2020, Dhaka, Bangladesh, IEEE Xplore, pp. 1539-1542, DOI: 10.1109/TENSYMP50017.2020.9230839.
Theory Used: Density functional theory (DFT) with B3LYP hybrid functional and SDD basis set.
Simulation Package: Gaussian 09 simulation package.
Properties Investigated:
Structural Properties: Infrared red (IR) spectroscopy, Adsorption energy investigation, Bond length.
Thermodynamic properties: Gibbs free energy, Change in Enthalpy, Change in Entropy
Optical Property: UV-Visible spectrum analysis
Magnetic Properties: Total magnetic moment, Spin magnetic moment.
[3] H. Rahman, A. Fyroz, R. Hossain, and T. Ferdous (2019) “Structural, Electronic and Optical Properties of Pristine and Doped B16 Nanocluster: A DFT Study,” 2019 3rd International Conference on Electrical, Computer & Telecommunication Engineering (ICECTE), Rajshahi University of Engineering & Technology, 26 – 28 December 2019, IEEE Xplore, pp. 29-32, DOI: 10.1109/ICECTE48615.2019.9303528.
Theory Used: Density functional theory (DFT) with B3LYP hybrid functional and SDD basis set.
Simulation Package: Gaussian 09 simulation package.
Properties Investigated:
Electronic Properties: Density of states (DOS) spectrum, Charge transfer, HOMO-LUMO energy gap, Dipole moment, Global indices (hardness, softness, electrophilicity and chemical potential)
Structural Properties: Adsorption energy, Bond length and Bond angle.
Spectrum analysis: UV-Visible spectroscopy
[2] H. Rahman, A. Fyroz, R. Hossain, and T. Ferdous (2019) “First principle investigation of pristine and TM adsorbed B6 nanocluster: A comparative DFT study,” 2019 2nd International Conference on Innovation in Engineering and Technology (ICIET), University of Dhaka, 23 – 24 December 2019, IEEE Xplore, pp. 1-6, DOI: 10.1109/ICIET48527.2019.9290499.
Theory Used: Density functional theory (DFT) with B3LYP hybrid functional and SDD basis set.
Simulation Package: Gaussian 09 simulation package.
Properties Investigated:
Structural Properties: Infrared red (IR) spectroscopy, Adsorption energy investigation, Bond length and Bond angle variation.
Thermodynamic properties: Gibbs free energy, Change in Enthalpy, Change in Entropy
Optical Property: UV-Visible spectrum analysis
Magnetic Properties: Total magnetic moment, Spin magnetic moment.
[1] H. Rahman, A. Fyroz, R. Hossain, and T. Ferdous (2019) “Structural and Electronic Properties of B8, VB8, CrB8, and MnB8 Nanoclusters: A DFT Study,” 2019 4th International Conference on Electrical Information and Communication Technology (EICT), Khulna University of Engineering & Technology, 20 – 22 December 2019, IEEE Xplore, pp. 1-6, DOI: 10.1109/EICT48899.2019.9068826.
Theory Used: Density functional theory (DFT) with B3LYP hybrid functional and SDD basis set.
Simulation Package: Gaussian 09 simulation package.
Properties Investigated:
Structural Properties: Infrared red (IR) spectroscopy, Binding energy investigation, Bond length and Bond angle variation.
Thermodynamic properties: Gibbs free energy, Change in Enthalpy, Change in Entropy
Electronic Properties: Charge transfer, HOMO-LUMO energy gap, Fermi energy level, Dipole moment, Global indices (hardness, softness, electrophilicity and chemical potential)
Others: Ionization potential, Molecular Electrostatic Potential, Electron affinity, Total electronic energy, Zero point energy investigations.
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