A fully-funded 3.5-year PhD position in software development and computational tools for the design of sustainable supramolecular materials is available in the group of Assistant Professor Andrew Tarzia at the University of Birmingham. The scholarship comes with a tax-free annual stipend of £20,780 (Cost of living calculator: https://www.numbeo.com/cost-of-living/in/Birmingham). Finance is only available at UK house prices.

You will learn a wide range of molecular modeling techniques, as well as collaborative software development and computational skills that provide expertise for a wide range of future careers (e.g., academia, pharmaceutical/materials industry, data science). In addition, 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.

What you will do: This PhD project aims to combine multi-scale modeling and data-driven methods to design new supramolecular materials. Using, for example, a combination of classical simulations, quantum mechanics, cheminformatics and coarse-grained simulations, we will reveal the design principles governing the structures and properties of supramolecular materials to evaluate new candidates.

We focus on a class of materials called molecular capsules (https://doi.org/10.1039/D4CS00761A, https://doi.org/10.1039/D2CC00532H) which has potential applications in sensing, separation and catalysis. Our research focuses on three distinct challenges to achieve effective material prediction: 1) exploring cage structures and isomers, 2) capturing the role of the environment, and 3) calculating supramolecular properties. The project focus can adapt between these challenges, and can include a combination of data-driven approaches, multi-scale model development and software development depending on the interests of the successful applicant.

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

Who are we looking for: Candidates must have or expect to hold a first or upper class (2.1) Master’s degree (or equivalent) in Chemistry, Physics, Materials Science, Computer Science or another relevant discipline. Candidates with strong BA (Hons) degrees in these areas are also welcome to apply. Good numeracy 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 molecular and/or materials chemistry is a plus.

What we offer: This scholarship is located in a supportive and collaborative research environment in a new building, and comes with funds for training and travel, including conference and collaboration capabilities. The School of Chemistry is keen to achieve gender balance and diversity across the school and welcomes applicants from all backgrounds. The school received a Bronze Athena SWAN Award, which recognizes 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 summarizing your research interests and suitability for the role and a CV. There is no closing date, but please apply as soon as possible as the position will be filled when the right candidate is found.