Research Fellow in Computer-aided Design and Discovery of MOFs
Drive computational research on high-throughput screening and optimisation of metal-organic frameworks at UCL.
Best for:Best for researchers with a PhD in quantitative disciplines and strong experience in molecular simulations and materials informatics.
Overview
UCL Department of Chemical Engineering is seeking a Research Fellow to develop and operate high-throughput computational screening workflows for metal-organic frameworks (MOFs). The successful candidate will integrate molecular simulation, automated structure generation, and large-scale materials databases to design materials for target adsorption applications. Responsibilities include conducting advanced molecular simulations such as quantum calculations, grand-canonical Monte Carlo (GCMC), and molecular dynamics (MD). The role runs as a fixed-term position until December 31, 2029.
What you'll do
- Develop and operate high-throughput computational screening workflows for metal-organic frameworks (MOFs).
- Integrate molecular simulation, automated structure generation, and large-scale materials databases.
- Lead computational research on the design, screening, and optimisation of MOFs for target adsorption applications.
- Perform advanced molecular simulations of adsorption, including quantum calculations, grand-canonical Monte Carlo (GCMC), and molecular dynamics (MD).
- Characterise and predict the performance of candidate materials using data-driven approaches and computational modelling.
Requirements
Degree required: PhD in Machine Learning, Physics, Chemistry, Chemical Engineering, Materials Science or a related quantitative discipline (or equivalent industry experience), alongside an undergraduate degree (2(i) minimum) or M.Sc.
Language: English
Instruction: English
- Demonstrable experience with atomistic or molecular simulation methods
- Knowledge of nanoporous materials such as MOFs, zeolites, or porous polymers
- Experience with adsorption processes for gas capture
- Familiarity with material informatics and the analysis of large materials datasets
- Experience or knowledge of computational modelling and data-driven approaches including machine learning methods and optimisation techniques
- Relevant programming skills
Funding & terms
How to apply
Deadline: 2026-11-04
Submit your application through the official UCL jobs portal by the specified deadline. Ensure all required documentation including CV and supporting statements are attached.
- CV
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