Personnel information

Full name: Assoc. Prof. Dr. Nguyen Thi Thu Ha

Position: Lecturer

Belongs to the unit: Department of Chemistry

Email address: ha.nguyenthithu3@hust.edu.vn

Scientific background

QUALIFICATIONS

Year Degree Institution
2013 Ph.D. in Physical Chemistry Ivanovo State University of Chemistry and Technology
2011 Master of Science Ivanovo State University of Chemistry and Technology
2009 Bachelor Ivanovo State University of Chemistry and Technology
 

PROFESSIONAL EXPERIENCE

Period Position Institution
8/2025–present Lecturer Hanoi University of Science and Technology, Vietnam
2015–7/2025 Lecturer Hanoi National University of Education

TEACHING RESPONSIBILITIES

Course ID Course Title Program

RESEARCH INTERESTS

  • Application of computational chemistry methods to investigate the following topics:
  • Study of the electronic structure and properties of advanced materials oriented toward applications in energy, environmental remediation, and photocatalysis.
  • nvestigation of the mechanisms and microscopic nature of adsorption processes, and theoretical studies of reaction mechanisms on heterogeneous catalysts.
  • Applications of machine learning in chemistry: development of machine-learning potentials for studies of Li-ion batteries, adsorption/recovery materials for rare-earth element compounds, and advanced materials for energy and environmental applications.

PROJECTS

Funding type Project Title Role Duration
Nafosted Fund Theoretical and experimental study on the adsorption–reduction of CO₂ by H₂O on modified TiO₂ dispersed on porous MIL-88B materials Principal Investigator 2020–2024
Ministry of Education and Training (MOET) Project Synthesis of advanced materials based on zinc oxide nanoparticles for efficient removal of Hg²⁺ and Zn²⁺ ions from contaminated wastewater Principal Investigator 2018–2020
University-level Project Theoretical study of CO₂ adsorption on metal–organic framework (MOF) materials Principal Investigator 2014–2016
University-level Project Theoretical study of cyanide adsorption on activated carbon and copper-modified activated carbon Principal Investigator 2016–2018
Independent National-level Project Development of novel adsorption–catalytic materials for efficient treatment of persistent organic pesticides at low concentrations Scientific Secretary, Key Member 2019–2023
Nafosted Fund (Potential Project) Development of modified g-C₃N₄-based nanocomposite materials for efficient treatment of organic dyes Scientific Secretary, Key Member 2018–2022
Nafosted Fund Development of catalysts for the selective hydrogenation of CO₂ to methanol Scientific Secretary, Key Member 2015–2018
Nafosted Fund Theoretical study on CO₂ storage and selective adsorption on metal–organic framework (MOF) hybrid materials Scientific Secretary, Key Member 2013–2017
Book and Book Chapter
  • Textbook: Fundamental Principles in Chemistry 1, Hanoi National University of Education Publishing House, 2023 (co-author).
  • Monograph: Supramolecular Compounds: From Fundamental Research to Applications, Vietnam Academy of Science and Technology Publishing House (Natural Science and Technology Publishing House), 2026 (co-editor).
Recent publications (selected papers)
  1. Hieu, N. H., Huyen, N. T., Thoai, N. D., Ha, N. N., & Ha, N. T. T. (2026). Theoretical study on core–shell modulation of electronic structure and CO gas sensing in Ag@Au, Pd@Au, and Ag@Pd bimetallic nanoclusters. Journal of Nanoparticle Research, 28(2). https://doi.org/10.1007/s11051-026-06567-4
  2. Xuan, T. N., Khanh, L. L. T., Thi, T. V., Thu, H. N. T., Ngoc, H. N., Szabó-Bárdos, E., Németh, M., Ilcsik, C., & Horváth, O. (2025). α-Fe2O3/g-C3N4 composite with excellent bifunctional photocatalytic activity for water purification. Colloids and Surfaces a Physicochemical and Engineering Aspects, 725, 137678. https://doi.org/10.1016/j.colsurfa.2025.137678
  3. Be, P. T., Quy, P. T., Ha, N. N., Ha, N. N., Ha, N. T. T., & Ha, N. T. T. (2026). Theoretical investigation of 2,3,7,8‐tetrachlorodibenzo‐p‐dioxin adsorption on pristine and iron‐modified carbon nanotubes. Vietnam Journal of Chemistry. https://doi.org/10.1002/vjch.70127
  4. Sadullayevich, N. A., Aisa, H. A., Jiangyu, Z., Ha, N. T. T., Ha, N. N., Khamidjanovich, R. A., Yusupboevich, Y. Y., Zamirovich, A. B., Behzodjon, M. D., Tulyaganovich, I. B., Abdullaev, I. I., Gao, J., & Bakhtiyarovich, I. A. (2025). Coordination polymer of Co (II) with 5-sulfosalysilic acid: synthesis, structure, Hirshfeld surface analysis, theoretical calculations and adsorption properties. Polyhedron, 280, 117674. https://doi.org/10.1016/j.poly.2025.117674
  5. PT Be, NT Hang, H Van Hung, BC Trinh, VM Tan, NN Ha, NTT Ha. Study on the adsorption of 2, 4-dichlorophenoxyacetic acid on silver doped carbon nanotube using tight-binding quantum chemical method. Computational and Theoretical Chemistry, 114517 (2024). https://doi.org/10.1016/j.comptc.2024.114517
  6. Nguyen Thi Thu Ha, Hoang Lan Ngo, Thi Be Pham, Nguyen Hoang Hao, Cong Trinh Bui, Thi Lan Phung, Le Minh Cam, Nguyen Ngoc Ha. Comprehensive Study on the Adsorption and Degradation of Dichlorodiphenyltrichloroethane on Bifunctional Adsorption–Photocatalysis Material TiO₂/MCM-41 Using Quantum Chemical Methods. ACS Omega 2024, 9, 7976–7985. https://doi.org/10.1021/acsomega.3c08050
  7. Nguyen, M. B., Lan, P. T., Pham, X. N., Pham, T. H. Y., Ha, N. N., Ha, N. T. T., Nguyen, T. T. B., Doan, H. V., Anh, N. T., Lam, T. D. Robust interaction of ZnO and TiO₂ nanoparticles with layered graphitic carbon nitride for enhanced photocatalytic oxidative desulfurization of fuel oil. RSC Advances, 2024, 14(35), 25586–25597. https://doi.org/10.1039/d4ra04357j
  8. Hao, N. H.; Lan, P. T.; Ha, N. N.; Cam, L. M.; Ha, N. T. T. Theoretical Analysis of Superior Photodegradation of Methylene Blue by Cerium Oxide/Reduced Graphene Oxide vs. Graphene. Molecules 2024, 29(16), 3821. https://doi.org/10.3390/molecules29163821
  9. NTT Ha, NTK Giang, NN Ha, PT Lan. Understanding the interaction in cellulose–chitosan composite and its adsorption ability for Nickel (II): a theoretical investigation. Molecular Simulation, 49 (13–14), 1303–1310.
  10. Nguyen Thi Thu Ha, Ha Thi Thao, Nguyen Ngoc Ha. Physisorption and chemisorption of CO₂ on Fe-MIL-88B derivatives: impact of functional groups on electronic properties and adsorption trends. Journal of Molecular Graphics and Modelling, 112, 108124 (2022).
  11. J. K. H. Lai, T. T. Nguyen, N. N. Ha, N. H. Lan, H. K. Jun. Computational and performance studies of Ag₂S–Bi₂S₃ quantum dot-sensitised solar cells. Materials Science and Technology, 38(12), 842-852 (2022).
  12. Ha, T. D. C., Huu, H., DO, Lee, H., Ha, N. N., Ha, N. T. T., Ahn, S. H., Oh, Y., Kim, S. Y., & Kim, M. (2022). A GO/CoMo3S13 chalcogel heterostructure with rich catalytic Mo–S–Co bridge sites for the hydrogen evolution reaction. Nanoscale, 14(26), 9331–9340. https://doi.org/10.1039/d2nr01800d
  13. Van Dao, D., Bich, T. T. N., Ha, N. T. T., Wang, W., Kim, T., Kim, H., Duy, P. H. K., Ha, N. N., Van, D. T. T., & Lee, I. (2022). Hematite Fe2O3@nitrogen-doped graphene core-shell photocatalyst for efficient cephalexin degradation under visible light irradiation. Ceramics International, 48(23), 34533–34542. https://doi.org/10.1016/j.ceramint.2022.08.037
  14. Pham, T. L., Usacheva, T., Alister, D., Nguyen, T. T. H., Tukumova, N., Kuranova, N., Vu, X. M., Le, T. M. H., Nguyen, Q. T., & Tran, D. L. (2022). Thermodynamic parameters and quantum chemical calculations of complex formation between rutin and 2-hydroxypropyl-β-cyclodextrin in water-ethanol solvents. Journal of Molecular Liquids, 366, 120324. https://doi.org/10.1016/j.molliq.2022.120324
  15. T. T. H. Nguyen, M. C. Le, N. N. Ha. Influence of single metal (Li, Mg, Al, Fe, Ag) doping on electronic and optical properties of g-C₃N₄. Molecular Simulation, 47(1), 10-17 (2021).
  16. Ha, N. T. T., Ha, N. T. T., Be, P. T., Lan, P. T., Mo, N. T., Cam, L. M., Ha, N. N., & Ha, N. N. (2021). Whether planar or corrugated graphitic carbon nitride combined with titanium dioxide exhibits better photocatalytic performance? RSC Advances, 11(27), 16351–16358. https://doi.org/10.1039/d1ra01237a
  17. Ha, N. T. T., Be, P. T., Ha, N. N., & Ha, N. N. (2021). Adsorption of lindane (γ-hexachlorocyclohexane) on nickel modified graphitic carbon nitride: a theoretical study. RSC Advances, 11(34), 21048–21056. https://doi.org/10.1039/d1ra03797h
  18. Nguyen Ngoc Ha, Nguyen Thi Thu Ha, Le Minh Cam. Mechanism of CO₂ activation on copper-based catalysts. Journal of Molecular Graphics and Modelling, 107 (2021), 107979.
  19. Van Khai, T., Hai, L. V., Ha, N. T. T., Thom, N. T., Van Trang, N., Nam, P. T., Ha, N. N., & Lam, T. D. (2021). Combined experimental and theoretical studies on enlarged bandgap and improved photoelectrochemical properties of reduced graphene oxide film by hydrogen annealing. Journal of Electroanalytical Chemistry, 900, 115722. https://doi.org/10.1016/j.jelechem.2021.115722
  20. Nguyen, T. T., Van Dao, D., Ha, N. T. T., Van Tran, T., Kim, D., Yoon, J., Ha, N. N., Lee, I., & Yu, Y. (2021). Superhigh sensing response and selectivity for hydrogen gas using PdPt@ZnO core-shell nanoparticles: Unique effect of alloyed ingredient from experimental and theoretical investigations. Sensors and Actuators B Chemical, 354, 131083. https://doi.org/10.1016/j.snb.2021.131083
  21. Nguyen Thi Thu Ha et al. Interaction between ZnO cluster (ZnO)₃ and HgOH⁺. Russian Journal of Physical Chemistry A, 94, 1199-1207 (2020).
  22. Nguyen, T.T.H., Le, M.C., Jiang, ZT. et al. Theoretical study on the adsorption ability of (ZnO)6 cluster for dimethylmercury removal and the influences of the supports and other ions in the adsorption process. Adsorption 26, 1335–1344 (2020). https://doi.org/10.1007/s10450-020-00252-1
  23. Cam, L. M., Ha, N. T. T., Van Khu, L., Ha, N. N., & Brown, T. C. (2019). Carbon dioxide methanation over nickel catalysts supported on activated carbon at low temperature. Australian Journal of Chemistry, 72(12), 969–977. https://doi.org/10.1071/ch19355
  24. Ha, N. T. T., Hue, V. T. M., Trinh, B. C., Ha, N. N., & Cam, L. M. (2019). Study on the Adsorption and Activation Behaviours of Carbon Dioxide over Copper Cluster (Cu4) and Alumina-Supported Copper Catalyst (Cu4/Al2O3) by means of Density Functional Theory. Journal of Chemistry, 2019, 1–10. https://doi.org/10.1155/2019/4341056
  25. Ha, N. N., Cam, L. M., Ha, N. T. T., Jiang, Z., El‐Harbawi, M., & Yin, C. (2018). Integrated QMMM and Monte Carlo methods for analysis of adsorptive interactions between goethite cluster, carbon nanotubes, and arsenate. International Journal of Quantum Chemistry, 118(17). https://doi.org/10.1002/qua.25653
  26. Nguyen, T. T. H., Le, V. K., Minh, C. L., & Nguyen, N. H. (2016). A theoretical study of carbon dioxide adsorption and activation on metal-doped (Fe, Co, Ni) carbon nanotube. Computational and Theoretical Chemistry, 1100, 46–51. https://doi.org/10.1016/j.comptc.2016.12.006
  27. Ha, N.T.T., Lefedova, O.V. & Ha, N.N. Theoretical study on the adsorption of carbon dioxide on individual and alkali-metal doped MOF-5s. Russ. J. Phys. Chem. 90, 220–225 (2016). https://doi.org/10.1134/S0036024415120201
  28. Le, M. C., Van, K. L., Nguyen, T. H. T., & Nguyen, N. H. (2017). The impact of CE-ZR addition on nickel dispersion and catalytic behavior for CO2 methanation of NI/AC catalyst at low temperature. Journal of Chemistry, 2017, 1–11. https://doi.org/10.1155/2017/4361056
  29. Ha, N. N., Cam, L. M., Ha, N. T. T., Goh, B., Saunders, M., Jiang, Z., Altarawneh, M., Dlugogorski, B. Z., El-Harbawi, M., & Yin, C. (2017). Understanding the adsorptive interactions of arsenate–iron nanoparticles with curved fullerene-like sheets in activated carbon using a quantum mechanics/molecular mechanics computational approach. Physical Chemistry Chemical Physics, 19(22), 14262–14268. https://doi.org/10.1039/c7cp02006f
  30. Nguyen Thi Thu Ha et al. Kinetics of nitrobenzene hydrogenation on spongy nickel. Russian Journal of Physical Chemistry A, 91(4), 640-644 (2017).

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