PhD Studentship: Computational design of adaptable supramolecular materials

University of Birmingham - School of Chemistry

A fully funded 3.5 years PhD position in developing software and computational tools for sustainable supramolecular materials design is available in the group of Assistant Professor Andrew Tarzia at the University of Birmingham. The studentship comes with an annual tax-free stipend of £20,780. Funding is only available at UK-home rates.

You will learn a wide range of molecular modelling techniques, as well as collaborative software development and computational skills providing expertise for a broad range of future careers (e.g., academia, pharmaceuticals/materials industry, data science). Additionally, you will gain research and communication skills, including a strong emphasis on integrating computational and experimental chemistry. Additional training in a wide range of soft and hard skills is available at the University.

This PhD project aims to bring together multi-scale modelling and data-driven approaches for designing new supramolecular materials. Using, for example, a mixture of classical and quantum mechanics simulations, cheminformatics and coarse-grained simulations, we will uncover the design principles governing supramolecular materials structures and properties to evaluate new candidates.

We focus on a class of materials termed molecular capsules (https://doi.org/10.1039/D4CS00761A, https://doi.org/10.1039/D2CC00532H) that have potential applications in sensing, separations and catalysis. Our research focusses on 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 successful applicant.

Big picture: The Tarzia Research Group (https://tarziaresearchgroup.github.io) use low-cost computational chemistry to guide experimental decision-making in self-assembled, supramolecular materials toward solving global challenges in catalysis, sensing and water remediation. We aim to grow the usage of computational tools in chemical and materials design processes (https://doi.org/10.1002/anie.202106721).

Who we are looking for: Candidates should have or expect to receive a first or upper second (2.1) class Master's degree (or equivalent) in chemistry, physics, materials science, computer science or other related discipline. Candidates with strong BSc (Hons) degrees in these areas are also welcome to apply. Good computational skills and good communication skills in English are required. Interest and experience in software development (Python, git) is desirable but not essential as training will be provided. Familiarity with supramolecular and/or materials chemistry is an advantage.

What we offer: Placed in a supportive and collaborative research environment in a new building, this studentship comes with funds for training and travel, including conference and collaboration possibilities. The School of Chemistry is keen to achieve a gender and diversity balance across the School and welcome applicants from all backgrounds. The School holds an Athena SWAN Bronze Award, which recognises its work in promoting women’s careers in science, technology, engineering, mathematics (STEM) and medicine in higher education.

Application process: Interested applicants should email Dr Tarzia (a.tarzia@bham.ac.uk) with any questions, a cover letter summarising your research interests and suitability for the position and a CV. There is no closing date, but please apply ASAP as the position will be filled when the right candidate is found.