This PhD project at the University of Liverpool focuses on the automated virtual and physical screening of molecules for application in optoelectronic devices. The research addresses the challenge of identifying organic molecular materials with optimal photophysical properties—such as lifetimes, fluorescence yields, singlet-fission rates, up-conversion, and quenching—that are essential for advanced optoelectronic applications but currently not predictable by high-throughput computational methods. Experimental data for these properties are limited and often inhomogeneous, making reliable prediction and screening a significant scientific challenge. The project has two interdependent objectives: (1) expanding the capabilities of virtual screening for photophysical properties to datasets of hundreds of thousands of entries, and (2) developing automated optical time-resolved characterization methods to construct reliable and homogeneous experimental datasets. Achieving these goals will require the development of automated interpretation techniques for optical spectra (including absorption, excitation, fluorescence, and fluorescence lifetime), which are currently performed manually for only a few systems at a time. Supervised by Professor Alessandro Troisi (Theoretical Chemistry & Spectroscopy) and Dr. John Ward (Organic Chemistry & Automation), the doctoral student will combine computational chemistry and automated characterization methods to identify organic molecules for novel applications in electronic devices, including displays, sensing, catalysis, and energy. The supervisory team brings expertise in high-throughput screening, prediction of photophysical properties, and automation in chemical characterization, leveraging state-of-the-art facilities at the Materials Innovation Factory (MIF). This position is offered under the EPSRC Centre for Doctoral Training in Digital and Automated Materials Chemistry (DAMC CDT), providing comprehensive training in robotics, digital methods, chemical and physical thinking, and materials design. The program is developed in collaboration with 35 industrial partners, ensuring that graduates are flexible, employable, and able to communicate across scientific domains. The University of Liverpool is committed to diversity and inclusion, supporting reasonable project adaptations for students with disabilities, caring responsibilities, or other personal circumstances. Funding is available through the EPSRC DAMC CDT Studentship, which covers full home tuition fees and a maintenance grant for four years (2025-26 rates: £5,006 pa tuition fees, £20,780 pa maintenance grant; 2026-27 rates to be confirmed). A Research Training Support Grant is also provided for consumables and conference attendance. While EPSRC funding does not cover international fees, a limited number of scholarships are available to support outstanding international students. Disabled Students’ Allowance may be available for eligible candidates. Applicants should have a strong academic background in Chemistry, Physics, Materials Science, Chemical Engineering, or a related discipline, with experience or interest in computational chemistry, spectroscopy, automation, or optoelectronics. The project is expected to start in October 2026, and candidates are encouraged to apply early before the deadline of January 15, 2026. Informal enquiries can be directed to Professor Troisi at [email protected]. Please review the CDT guide on 'How to Apply' and ensure you include the project title and reference number CCPR166 in your application. For further details and to apply, visit the project page: FindAPhD Project Link .