Research Fellow in Computational Chemistry (Excited States and Embedding Methods) in London

We are seeking to appoint a Postdoctoral Researcher to join the Crespo‑Otero group at University College London to develop and implement adaptive embedding techniques for nonadiabatic dynamics in the condensed phase. This project addresses fundamental limitations in current nonadiabatic dynamics (NAD) simulations, which are central to understanding light‑driven processes in biological and materials systems.

Conventional electrostatic embedding approaches are computationally demanding and unable to describe charge or particle transport across regions. The appointed researcher will contribute to the development of next‑generation adaptive embedding strategies and machine‑learning‑enhanced NAD methods tailored to organic systems in condensed media, enabling accurate modelling of complex photoactivated phenomena such as DNA photodynamics and the behaviour of organic materials relevant to optoelectronic applications.

In this role, you will implement and advance adaptive embedding methods for excited states within the fromage code, integrating electronic‑structure techniques with nonadiabatic dynamics to capture key excited‑state mechanisms in realistic environments. The position offers the opportunity to contribute to method development at the interface of molecular and materials sciences and to generate new computational tools for studying excited‑state processes in complex condensed‑phase systems.

You will work within an established and collaborative team of postdoctoral researchers and PhD students in the UCL Chemistry Department. The research will be supervised by Dr Rachel Crespo‑Otero, whose group specialises in excited‑state simulations, method development for condensed‑phase excited‑state dynamics, and the modelling of photoactivated processes in organic systems. The position is available from May and funded for a maximum of 3 years.

Please note, appointment at Grade 7 is dependent upon having been awarded a PhD; if this is not the case, initial appointment will be at Research Assistant Grade 6B (salary £39, - £41, per annum, including London Allowance of £5, with payment at Grade 7 being backdated to the date of final submission of the PhD thesis.

The successful candidate will have a PhD degree (or be close to completing one) in Chemistry, Physics, Materials Science or a related discipline. Experience in computational chemistry, scientific programming, a strong publication record, a demonstrated commitment to excellence, and excellent computational skills are required. They must be able to work effectively in a multidisciplinary, collaborative team and have strong written and verbal communication skills in English.

A full job description and Person Specification can be accessed via the link at the bottom of the page. To apply for the vacancy please click on the ‘Apply Now’ button below. Please include a cover letter stating why you are interested in the position and how you fulfil the job criteria; a list of publications, CV.

As well as the exciting opportunities this role presents, we also offer some great benefits:

• 41 Days holiday (including 27 days annual leave, 8 bank holidays and 6 closure days)
• Additional 5 days' annual leave purchase scheme
• Hybrid Final Salary Pension Scheme
• Cycle to work scheme and season ticket loan
• On-Site nursery
• On-site gym
• Enhanced maternity, paternity and adoption pay
• Employee assistance programme: Staff Support Service
• Discounted medical insurance