Training:

• B.S. (2009): Theoretical Physics, University of Sciences, Vietnam National University - Ho Chi Minh City
• M.S. (2012): Mathematical and Theoretical Physics, University of Sciences, Vietnam
• Ph.D. (2021): Physics, National Central University, Taiwan  

Working:

• 2009-2010: Researcher, Theoretical Department, HCM Institute of Physics, 1 Mac Dinh Chi Street, District 1, Ho Chi Minh City, Vietnam   
• 2012-2016: Researcher, Molecular Science and Nano Materials Laboratory, Institute for Computational Science and Technology (ICST), Ho Chi Minh City, Vietnam
• 2021-2023: Researcher, Center for Innovative Materials and Architectures, Vietnam National 2024 - present: Researcher, Laboratory of Biophysics, Institute for Advanced Study in Technology, Ton Duc Thang University                  

Research direction:

• Gas sensing on MXene materials

Using density functional theory methods (DFT), we study adsorption properties of organic molecules over layered structures so-called MXenes, with focusing on the adsorption mechanisms regarding physisorption, chemisorption, hydrogen-bonding, ion-bonding, etc.. The sensing performances are evaluated by the modification of electronic structures in response to the adsorption processes. 

• Kinetic of surface reactions

Based on transition state theory (TST) methods, we evaluate transition state barriers for reactions at the reaction center on the surface. The reaction rate and mechanism will be elucidated at the molecular levels to evaluate reaction channels.  

ONGOING PROJECTS

1. Role: Principal Investigator

• Project title: Computationally design metal-based nanoparticles deposited on MXene for intensification of sensing signal towards volatile organic compounds
• Funding : National Foundation for Science and Technology Development
• Budget: 1200 million VND
• Duration: 36 months

      2. Role: Member

• Project title: Research on fabrication and optoelectronic characterizations of Sn-based double perovskites toward photonic applications
• Funding: National Foundation for Science and Technology Development
• Budget: 3500 million VND
• Duration: 48 months

      3. Role: Member

• Project title: Application of machine learning models to study the mechanism of dissociation reactions of sugar molecules under CID-MS 
• Funding: National Foundation for Science and Technology Development
• Budget: 1176 million VND
• Duration: 36 months

COMPLETED PROJECTS

Ministerial, Provincial / Municipal level

• Role: Principal Investigator
• Project title: Practical design of bioinspired-catalytic porous frameworks for direct conversion of methane to methanol from the perspective of DFT calculations
• Funding: VNU-C, Vietnam National University Ho Chi Minh City
• Budget: 100 million VND
• Duration: 12 months

Undergraduate

• Name: Nguyen Tan Phat
• Major: Theoretical physics
• Training Institution: University of Sciences, Vietnam National University Ho Chi Minh City
• Year of defense: 2023
• Thesis title: First-principles study on direct conversion of methane to methanol over modified zif-204

Outstanding publications

1. Nguyen, D.-L., Nguyen, T. T., Mai, T. V. T., Phung, Q., & Le, T. N.-M. (2027). Enhancing surface activity of V₂CO₂ MXene by heteroatom anchorings: a first-principles investigation for hydrogen cyanide captured by copper clusters. Applied Surface Science, 751, 168180. doi:https://doi.org/10.1016/j.apsusc.2026.168180
2. Le, T. N.-M., T., Le Minh Pham, T., Phan, T. B., & Kawazoe, Y. (2025). Stabilization of small organic molecules on V₂C and V₂CO₂ MXenes: first-principles insights into the performance of van der Waals functionals and the effect of oxygen vacancies. RSC Advances, 15(1), 301-311. doi:10.1039/d4ra06676f
3. Nguyen, T. T., Nguyen, P. T., & Le, T. N. M. (2025). Selective Capturing and Sensing Performance of M₂CO₂ (M = Sc, Ti, V) MXenes Toward Hydrogen Cyanide: A First‐Principles Modeling. Advanced Theory and Simulations, 8(10). doi:10.1002/adts.202500766
4. Le, T. N. M., Nguyen, P. T., Nguyen, T. T., Nguyen, L. H. T., Doan, T. L. H., Phan, T. B., . . . Nguyen, D. M. (2024). High Adsorption Affinity of Indole in Defective UiO‐66 Metal–Organic Frameworks: A First‐Principles Study. Advanced Theory and Simulations, 7(8). doi:10.1002/adts.202400110 
5. Le, T. N.-M., Le, T. B. N., Nguyen, P. T., Nguyen, T. T., Tran, Q. N., Nguyen, T. T., . . . Nguyen, D. M. (2023). Insight into the direct conversion of methane to methanol on modified ZIF-204 from the perspective of DFT-based calculations. RSC Advances, 13(23), 15926-15933. doi:10.1039/d3ra02650g

Invited Speaker at:

44^th SPP Physics Conference and Annual Meeting - Asian Consortium on Computational Materials Science(ACCMS) Special Session: Current Trends in Computational Materials Science: From Low-Dimensional Systems to High-Throughput Materials Discovery, University of the Philippines Diliman, Los Baños, Quezon City 1101, Philippines (2026)