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  Functional Materials Discovery Using Artificial Intelligence


   Department of Chemistry

   Friday, May 31, 2024  Funded PhD Project (UK Students Only)

About the Project

A fully funded PhD studentship (3 years) in computational chemistry (materials discovery) is open at the University of Strathclyde commencing October 2024. 

This PhD will involve conducting cutting-edge research to utilize Artificial Intelligence (AI) in expediting the discovery of functional molecular materials crucial for a wide range of applications, spanning from renewable energy technologies to advanced electronics. Specifically, by employing advanced physical models and harnessing recent advancements in AI, tailored automated workflows will be developed for high-throughput screening of materials databases, effectively directing exploration towards materials possessing desired properties. Consequently, this research will accelerate the discovery and optimization of functional materials, thereby advancing the field of materials science.

This computational research will be supervised by Dr Tahereh Nematiaram (Department of Pure and Applied Chemistry) and Dr Yashar Moshfeghi (Department of Computer and Information Sciences), providing the student with a multidisciplinary and award-winning research environment. The PhD student will be based at the Strathclyde Computational and Theoretical Chemistry Hub (SCoTCH), a centre of excellence in computational molecular science. This hub provides modern computational laboratories and access to high-performance computing facilities, including graphic processing units (GPUs). With a large community of researchers, state-of-the-art lab space, and advanced computing resources, the centre offers a world-class environment for research in theoretical and computational chemistry, as well as molecular informatics.

The studentship is open to home students only (UK residents and EU students with (pre)settled status, pending residency requirements). Successful applicants should have a first or upper second undergraduate degree or Master’s degree in a relevant subject, including Chemistry, Physics, Computer Science, Maths and Stats, Physical Sciences, Materials Science, and other relevant STEM degrees. Previous knowledge of quantum chemistry methods, AI models or Python programming is desirable but not necessary.

To apply for this studentship please email the following to by 31st May 2024 (end of the day):

  •  Your CV
  • A brief cover letter outlining your motivation and experience
  • Your degree certificate(s) and transcript(s), if relevant
  • Provide references from two individuals – please contact your referees and ask them to send them directly to  from their email address.

Please note that applications will be processed on a 'first come, first served' basis, and the hiring process will conclude once a suitable candidate has been identified.

We are committed to inclusion across race, gender, age, religion, identity, and experience, and we believe that diversity makes us stronger by bringing in new ideas and perspectives. The Department of Pure and Applied Chemistry holds an Athena Swan Silver Award for Equality, Diversity, and Inclusion (https://www.strath.ac.uk/science/chemistry/equality/). The University of Strathclyde was established in 1796 as “the place of useful learning”. This remains at the forefront of our vision today for Strathclyde to be a leading international technological university that makes a positive difference in the lives of its students, society and the world. Strathclyde was the first institute to win the coveted Times Higher Education “University of the Year” award twice, in 2012 and 2019, and has since been voted the Scottish University of the Year in 2020. The University occupies a central position in Glasgow, only a short journey from Edinburgh and the Highlands and Islands.

For further information about the studentship please email  and


Chemistry (6) Computer Science (8) Physics (29)

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