PhD Position in Computational Chemistry: Organic Radicals via Single Electron Transfer in Lewis Pairs

This PhD position at Universidad del País Vasco (UPV/EHU) focuses on advancing computational chemistry to study organic radicals—metal-free molecules with unpaired electrons—using Lewis pairs and Single Electron Transfer (SET) processes. The project aims to develop mechanisms for facile radical formation under simple conditions, leveraging inexpensive reactants and broadening their applications in fields like quantum computing and chemical transformations. The successful candidate will employ advanced computational methods, including density functional theory and multireference-based approaches, to analyze electronic structures, reaction profiles, and reactivity pathways. The work will be conducted in close collaboration with experimental chemists, fostering interdisciplinary validation and impact. Training in data analysis, scientific writing, and project management will complement the research, preparing the candidate for diverse careers in academia, industry, or sustainable chemistry.

• Study Single Electron Transfer (SET) processes in structurally diverse Lewis pairs using computational chemistry methods.
• Describe the electronic structure of resulting radicals employing density functional theory and multireference-based methods.
• Characterize reaction profiles to gain mechanistic insights into radical reactivity in organic chemistry and protein environments.
• Process and analyze data following FAIR (Findable, Accessible, Interoperable, Reusable) principles.
• Write technical reports and present research progress periodically in group meetings.
• Attend conferences to disseminate findings and collaborate with experimental colleagues.
• Develop skills in critical data analysis, experimental design, and scientific writing.