Research Fellow in Computational Chemistry (Excited States and Embedding Methods)
Institute: University College London
Supervisor: Rachel Crespo-Otero
Closing date: 15 February 2026
Ref Number B04-07028
Professional Expertise Research and Research Support
Department UCL BEAMS (B04)
Location London
Working Pattern Full time
Salary £43,981-£52,586
Contract Type Permanent
Working Type On site
Available for Secondment No
About us
The Chemistry Department at University College London is the oldest in England and is today one of the best in the UK, ranked 3rd nationally for research excellence in REF 2021. Situated in Bloomsbury, at the heart of London, the department offers an exciting and vibrant environment in which to study at one of the UK’s top universities. It has over 50 members of academic staff carrying out world-leading research, specialising in organic synthesis, chemical biology, computational chemistry, nanotechnology, inorganic and materials chemistry, physical chemistry and chemical physics. The department has an annual research income of around £15 million, derived from many sources including the Research Councils (EPSRC, BBSRC, MRC and NERC), the European Commission and a wide range of charities and industrial partners in the UK, Europe and the USA.
Within the Chemistry Department, the Chemistry in Light theme brings together several researchers working in spectroscopy and excited states. The Crespo-Otero group focuses on investigating excited-state processes at the interface between molecular and materials sciences. The group has extensive experience in developing methods for excited-state simulations in the condensed phase and in nonadiabatic dynamics and contributes to the fromage and Newton-X platforms.
About the role
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 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.
About you
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 int he position and how you fulfill the job criteria; a list of publications, CV.
For informal enquiries please contact Dr Rachel Crespo Otero r.crespo-otero@ucl.ac.uk. Any queries on the application process can be directed to hr.chem@ucl.ac.uk, as we wish to encourage online applications.
What we offer
As well as the exciting opportunities this role presents, we also offer some great benefits some of which are below:
• 41 Days holiday (including 27 days annual leave 8 bank holiday 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
Visit UCL Staff Rewards and Benefits to find out more.
Our commitment to Equality, Diversity and Inclusion
As London’s Global University, we know diversity fosters creativity and innovation, and we want our community to represent the diversity of the world’s talent. We are committed to equality of opportunity, to being fair and inclusive, and to being a place where we all belong.
We therefore particularly encourage applications from candidates who are likely to be underrepresented in UCL’s workforce. These include people from Black, Asian and ethnic minority backgrounds; disabled people; LGBTQI+ people; and for our Grade 9 and 10 roles, women.
Our department holds an Athena SWAN Silver award, in recognition of our commitment to advancing gender equality.
You can read more about our commitment to Equality, Diversity and Inclusion here: Equality Diversity & Inclusion
Available documents
Attached documents are available under links. Clicking a document link will initialize its download.