Daniel

What inspired you to pursue this project and join the DAMC CDT?  

I graduated with a first-class MChem degree from the University of Liverpool in 2024. During my undergraduate studies, I conducted research in the Giadiello group, on co-nanoprecipitation of lanthanide analogues of MRI contrast agents for theranostic purposes. This experience sparked my interest in academic research and motivated him to pursue a PhD. The hands-on nature of my project involved significant trial and error in reaction development, which highlighted to me the value of computational approaches in reducing experimental inefficiencies. This realisation led me to apply to the CDT, where I could combine lab-based work with computational methods. I’m now undertaking a PhD in the Ward group, focused on the discovery of new photocatalysts for photoredox catalysis. The project allows me to remain actively involved in experimental chemistry while leveraging computational tools to guide catalyst design and discovery.

What is your research project about, and what impact do you hope it will have?     

This project integrates high-throughput virtual screening (HTVS) with high-throughput experimentation (HTE) to accelerate the discovery and optimisation of novel, low-cost, and sustainable organic photocatalysts for pharmaceutical applications. In collaboration with the Troisi group, HTVS will identify promising candidates using molecular descriptors (e.g., LUMO/S1 energies, oscillator strength) from the ZINC database (~12 million compounds), filtered by basic properties, before advanced quantum calculations (DFT, TD-DFT). Selected candidates will be experimentally tested using a robotic HTE platform in pharmaceutically relevant reactions. Performance data, including photophysical and catalytic metrics, will refine subsequent HTVS cycles, yielding progressively better photocatalysts. Promising catalysts will undergo further reaction development and benchmarking against commercial standards, assessing efficiency and sustainability. This iterative approach aims to establish a robust, scalable pipeline for catalyst discovery that aligns with green chemistry and industrial viability, ultimately accelerating the development of photoredox reactions with practical and environmental benefits.

CDT Experience        

The CDT has given me a solid foundation in computational chemistry, an area only briefly covered during my undergraduate studies. This experience has strengthened my understanding and sparked further interest in applying computational methods and automation within the chemical sciences, paving the way for deeper exploration and practical application in future research and development.