PhD in Computational design of adaptable Supramolecular Materials, University of Birmingham, United Kingdom, UK (Deadline: 31.12.2025)

3.5 year PhD position in software and computational tool development aiming to bring together multi-scale modelling and data-driven approaches for designing new supramolecular materials.

We work on a class of materials termed molecular capsules (https://doi.org/10.1039/D4CS00761A, https://doi.org/10.1039/D2CC00532H) and our research tackles three distinct challenges to achieving efficient material prediction: i) exploring cage structures and isomers, ii) capturing the role of environment, and iii) calculating supramolecular properties. The project focus can adapt between these challenges, and can involve a mixture of data-driven approaches, multi-scale model development and software development depending on the interest of the applicant.