Dat Minh Doan
Ph.D. Candidate
Imperial College London
I am a final year PhD candidate at Imperial College London on the CDT rEaCt programme, primarily supervised by Prof. Kim Jelfs. My research focuses on using quantum chemistry calculations and AI to accelerate the design of organic redox-active molecules for aqueous organic redox flow batteries. I am experienced in molecular simulations, high-throughput screening and machine learning. Prior to my PhD, I worked for two years as an Analyst in Barclays Wealth Management and Investments where I developed strong analytical and problem-solving skills. I am passionate about applying AI to address real-world challenges in the world of materials discovery.
Education
Imperial College London
Ph.D. in Computational Chemistry
Advisor: Prof. Kim Jelfs, Dr Qilei Song, Prof. Anthony Kucernak
Thesis: Computational-Guided Design of Organic Redox-Active Materials for Energy Storage
Imperial College London
MRes in Advanced Molecular Synthesis
Thesis: Developing Modalities for Spectral Deconvolution
Imperial College London
MSci in Chemistry
Thesis: Developing an Automated Microfluidic Computer Feedback Loop
Technical Skills
Programming & ML
Python (PyTorch, scikit-learn, NumPy, Pandas, Plotly, Matplotlib, RDKit, Optuna, Jupyter, OOP), Graph Neural Networks (GNNs), Transfer Learning, LLMs, Agentic AI, Linux, Git, Bash, and W&B.
Scientific Computing & Tools
High Performance Cluster (HPC) workflows, Slurm, GPU/CUDA acceleration, parallel workflow optimisation, DFT (Gaussian), Advanced MS Office Suite, and LaTeX.
Experience
Analyst — Barclays
Wealth Management and Investments. Promoted to AVP. Awarded Barclays UK National Award.
Intern — Barclays
Wealth Management and Investments. Winner of Barclays Intrapreneurship Competition.
Awards
Best Poster Prize
Imperial Chemistry Postgraduate Symposium
Theoretical/Computational Chemistry; subsequently invited to present at the Imperial Faculty of Natural Sciences Showcase (selective honour).
Presentation Finalist Prize
4th Joint CDT Conference for Data-driven Chemistry
Barclays UK National Award
Barclays Wealth Management
Led development and roll-out of the first Black History Month campaign for Barclays Wealth Management, recognised for exceptional D&I impact.
Conferences & Presentations
Talk Presenter
MRS Spring Meeting Hawaii
Invited for oral presentations at MRS Spring Meeting Hawaii (EN05: Flow-Based Electrochemical Energy Storage Systems).
Talk Presenter
MATSUS Barcelona
Invited for oral presentations at MATSUS Barcelona (I4 Digital Discovery: From Energy Materials to Devices).
Poster Presenter
Singapore Scientific Conference 2025 (SSC25)
Energy section.
Poster Presenter
7th RSC Artificial Intelligence in Chemistry Symposium, Cambridge University
Teaching
Graduate Teaching Assistant — Imperial College London
Python for Data Analysis & Visualisation (Y1), Computational Chemistry (Y2/3), and Data Analytics & Machine Learning (PG).
Volunteering
Sub-Warden — Woodward Buildings, Imperial College London
Responsible for the welfare and safety of 700+ students, including major student cases requiring crisis support. Trained in first aid, suicide intervention, and mental health support, and regularly lead teams of 10-20 people for major community events.
STEM Tutor Volunteer — The Access Project & IntoUniversity
Provided tailored tutoring and mentorship for students from under-represented backgrounds, facilitating access to top-tier universities through volunteer work with educational charities.
Photography
A small selection of photographic work.
