Summer Research Student at NTU, Singapore (2022-05 – 2022-08)
Developed new organic methodology with Dr Xi longyi in TCH(Prof Tan Choon Hong) lab as summer research.
- During these three months, essential and advanced organic synthesis skills were acquired and practised.
Undergraduate Researcher at Dr. Lu Yunpeng's group (2023-09 – 2024-06)
Joined Dr. Lu Yunpeng's group to HPC-enabled DFT studies on 2D materials using VASP (Linux).
- Constructed 2D heterojunction models specifically for valley-polarization research, and performed DFT calculations (structure relaxation + electronic-structure analysis) to evaluate how interfacial coupling modifies valley-related properties.
- Conducted an in-depth literature review on valley polarisation/valleytronics, translating key mechanisms and commonly used computational metrics into practical modelling choices, under guidance of Dr. Wang Xian.
- Main learning outcome: building end-to-end proficiency in VASP-based DFT workflows on HPC, including input preparation, job submission, troubleshooting, and post-processing.
Final Year Project at Imperial College London (2024-08 – 2025-02)
- Performed periodic hybrid-DFT (B3LYP) calculations in CRYSTAL to study the electronic structure of 2D carbon allotropes (biphenylene network, graphdiyne, graphyne).
- Constructed and optimised pristine, vacancy-defective, substitutionally doped (B, N, Al, Si, P, S), and bi-layer configurations; compared site and concentration effects using 2×2 / 3×3 supercells.
- Generated and analysed band structures and DOS/PDOS, focusing on Fermi-level shifts, band-gap modulation, and emergent p-/n-type characteristics under different perturbations.
- Validated trends via systematic model sweeps (dopant species, defect type, layer stacking), and summarised structure–property relationships.
- Post-processed outputs with CRYSPLOT and Python to produce publication-quality plots and concise quantitative summaries.
Undergraduate Research Assistant at Nanyang Technological University Singapore (2025-03 – Present)
Conduct research in Asst. Prof. Nitish Govindarajan's group (NTU) on ML-accelerated atomistic simulations of cation–metal interfaces in water and organic solvents.
- Train and evaluate interatomic potentials using MACE and DeePMD, including dataset curation, training workflows, and post-processing/validation pipelines.
- Built initial benchmark systems to become proficient with model codebases, training setup, and analysis (e.g., trajectories and interfacial structure).
- Currently developing a Au–water–alkali cation model to study CO₂ adsorption at gold–water interface; also integrating models from FAIR Chemistry's open-source ML-for-chemistry library into workflow.
- Perform DFT calculations as ground-truth references to validate ML-predicted energies and key trends.
Undergraduate Research Assistant at National University of Singapore (2025-03 – Present)
Conducted research in Asst. Prof. Liviu Ungur's group (NUS), supporting VASP-based geometry optimizations and phonon-property calculations for Cu- and Cr-centered transition-metal complexes.
- Generated and interpreted phonon band structures and phonon density-of-states (PhDOS) plots; prepared analysis-ready figures for reporting.
- Evaluated VASP's machine-learning–assisted capabilities for speeding up relaxations and phonon workflows, documenting performance and practical limitations.
- Developed a lightweight Python package to streamline conversion/aggregation of phonon outputs and integrate them into visualization and post-processing pipelines.
