About Me
Hello! I am a Ph.D. Candidate in Computational Chemistry at the University of Manchester, where I am advised by Prof. Nikolas Kaltsoyannis. Before joining the University of Manchester, I obtained my M.S. degree in Chemical Technology from Tianjin University (Prof. Qingfeng Ge) in 2022. I also hold a B.E. degree in Chemical Engineering and Technology from China University of Petroleum (2019), and completed exchange programs at Khalifa University (Prof. Lourdes F. Vega) and Universiti Teknologi PETRONAS (Malaysia).
My background is rooted in theoretical and computational chemistry. Moving forward, my research interests are focused on nanoscale computation, specifically its applications in materials and drug design. I possess strong expertise in various computational methodologies including Density Functional Theory (DFT), molecular simulations (VASP, LAMMPS), and quantum chemistry calculations (Gaussian). I am also highly proficient in Python for data analysis and simulation workflow automation, enabling me to explore complex systems for innovative solutions.
Please find my CV and Google Scholar here. I am expected to be on the job market in late 2025 / early 2026. Please feel free to reach out :)
Email: anlu.wei@postgrad.manchester.ac.uk
🎓 Experience
Education
- 09/2022 - 09/2026(Expected), Ph.D. in Computational Chemistry, University of Manchester, Manchester in UK.
- 06/2019 - 06/2022, M.S. in Chemical Technology, Tianjin University (985 & 211 Project), Tianjin in China.
- 01/2019 - 07/2019, Exchange Student, Khalifa University, Abu Dhabi in UAE.
- 06/2017 - 08/2017, Exchange Student, Universiti Teknologi PETRONAS, Malaysia.
- 09/2015 - 06/2019, B.E. in Chemical Engineering and Technology, China University of Petroleum (211 Project), Qingdao in China.
Research Experience
- Research Assistant, Chinese Academy of Science, 06/2018 鈥?08/2018
Teaching Experience
- Graduate Teaching Assistant, University of Manchester, 09/2023 鈥?06/2025
📜 Publication
- A. Wei, N. Kaltsoyannis.
“Helium Migration in Zirconolite: A Density Functional Theory Investigation.”
Journal of Nuclear Materials, 155953 (2025). (Q1 Journal, Impact Factor: 6.2) - A. Wei, R. Zhang, Y. Qin, H. Wang, Q. Ge, and X. Zhu.
“Theoretical Insight into Tuning CO2 Methanation and Reverse Water Gas Shift Reactions on MoOx-modified Ni Catalysts.”
The Journal of Physical Chemistry C, 126, 42, 18078鈥?8089 (2022). (Q2 Journal, Cover Article) - R. Zhang, A. Wei, M. Zhu, X. Wu, H. Wang, Q. Ge, and X. Zhu.
“Tuning Reverse Water Gas Shift and Methanation Reactions during CO2 Reduction on Ni Catalysts via Surface Modification by MoOx.”
Journal of CO2 Utilization, 52:101678 (2021). (Q1 Journal, Impact Factor: 7.1) - Bahamon, D, A. Wei, S. Builes, M. Khaleel, and L. F. Vega.
“Effect of Amine Functionalization of MOF Adsorbents for Enhanced CO2 Capture and Separation: A Molecular Simulation Study.”
Frontiers in Chemistry, 8:574622 (2021). (Q2 Journal, Impact Factor: 5.2)
📚 Activities
Conference Participantion
- 30th Rare Earth Research Conference (RERC30), Poster, Chicago, USA (June 14-19, 2025)
- 30th Materials Chemistry Consortium (MCC) Annual Meeting, Poster, Daresbury, UK (July 3-5, 2024)
- 11th International Conference on f Elements (ICFE11), Poster, Strasbourg, France (August 22-26, 2024)
- 29th Materials Chemistry Consortium (MCC) Annual Meeting, Poster, Daresbury, UK (June 28-30, 2023)
🥇 Awards
- 2020: First-Class Scholarship, Tianjin University
- 2019: Special Excellent Scholarship, Tianjin University
- 2017: National Encouragement Scholarship (GPA top 5%), Ministry of Education
- 2017: Science and Technology Innovation Scholarship, China University of Petroleum
- 2017: Prize for Excellence of Chemical Safety Design Competition, Ministry of Education
- 2016: The First Prize Scholarship (Top 3%), China University of Petroleum
- 2016: Outstanding Student, China University of Petroleum