QUÁ TRÌNH ĐÀO TẠO

QUÁ TRÌNH CÔNG TÁC

GIẢNG DẠY

HƯỚNG NGHIÊN CỨU

• Ứng dụng các phương pháp hóa học tính toán trong nghiên cứu các vấn đề sau:

THAM GIA CÁC ĐỀ TÀI NGHIÊN CỨU

CÁC CÔNG TRÌNH KHOA HỌC

• Giáo trình “Những nguyên lí cơ bản trong Hoá học 1”, Nhà xuất bản Đại học Sư phạm Hà Nội, 2023 (đồng tác giả)
• Sách chuyên khảo: Hợp chất siêu phân tử: Từ nghiên cứu cơ bản đến ứng dụng, Nhà xuất bản Khoa học tự nhiên và Công nghệ, 2026 (đồng chủ biên)

• Bằng độc quyền sáng chế “Hệ vật liệu lưỡng chức năng hấp phụ - xúc tác quang Fe^o-gC3N4/FeOx-Diatomit và quy trình tổng hợp hệ vật liệu này” (đồng tác giả) (2025)

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).