Ruijun Xu

Developed new organic methodology with Dr Xi longyi in TCH(Prof Tan Choon Hong) lab as summer research.

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.

Bachelor of Science in Chemistry & Biological Chemistry – Nanyang Technological University, Singapore (2021-08 – 2026-05)

Exchange Student in Chemistry – University of California, Berkeley (2023-01 – 2023-05)

Exchange Student on Final Year Project in Computational Chemistry – Imperial College London (2024-08 – 2025-03)