Research Fellow in Computational Chemistry

We are seeking to appoint a Postdoctoral Researcher in Computational Chemistry (Excited States and Embedding Methods) 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 2026 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 £39,148 - £41,833 per annum, including London Allowance of £5,197 p.a.) 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 by clicking 'Apply'.

Please include a cover letter stating why you are interested int he position and how you fulfill the job criteria; a list of publications, CV.

Any queries on the application process can be directed to hr.chem at ucl.ac.uk, as we wish to encourage online applications.

Customer advert reference: B04-07028

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