About the Project
Embark on a ground-breaking PhD project focused on revolutionising computational mechanistic studies. The goal is to develop an intuitive program with a user-friendly graphical interface that streamlines complex processes for researchers, including those with limited experience. The program will seamlessly convert molecular structures drawn with tools like ChemDraw into SMILES strings, automating key tasks such as DFT method selection, conformer generation, QM job submission, error correction, and thermochemical analysis.
Additionally, the project aims to build a comprehensive database incorporating previously reported DFT reaction mechanisms. By integrating machine learning models, this database will help generate transition-state structures. It will feature SMILES, SMARTS, and SMIRKS patterns describing reactions and associated DFT methods, linked to molecular pattern-matching algorithms, thereby automating essential digital protocols.
The practical application of this automated workflow will be demonstrated through challenging reactions in homogeneous catalysis, specifically organocatalysis and metal catalysis. Focusing on the Steglich rearrangement and C–C coupling reactions as proof-of-concept scenarios, the project seeks to evaluate the automated protocols, ensuring their performance aligns with the expertise of field experts. These initial cases will set the stage for extending the digital methodology to a broader range of catalytic reactions.
Eligibility
BSC (at least a 2.1 honours degree) or M.Sc. in Chemistry. Strong competence in computational chemistry, enthusiasm for research, creativity, ability to work independently but as a team worker, and commitment to work in highly diverse and multicultural research groups. UK students only.
Funding
This 3.5-year PhD studentship is open to Home (UK) applicants. The successful candidate will receive an annual tax-free stipend set at the UKRI rate (£20,780 for 2025/26; subject to annual uplift), and tuition fees will be paid. We expect the stipend to increase each year. EU students with settled or pre-settled status and international student can apply but their application eligibility will be determined on a case-by-case basis.
The start date is October 2026.
Application deadline: 31 March 2026
For more information and to apply visit https://www.findaphd.com/phds/project/epsrc-dtp-automated-mechanistic-studies-in-catalysis-with-quantum-chemistry-and-machine-learning/?p195387
