Research Associate in Computational Chemistry

Job number

NAT02060

Faculties

Faculty of Natural Sciences

Departments

Department of Chemistry

Salary or Salary range

£49,017 - £57,472 per annum

Location/campus

White City Campus - On site only

Contract type work pattern

Full time - Fixed term

Posting End Date

11 Nov 2025

About the role

Funded by a Royal Society Faraday Discovery Fellowship, you would be working on the project "Predicting synthesisable materials: bridging the gap between computation and experiment", working at the interface of Chemistry and Artificial Intelligence (AI). This is one of just seven long-term £8M projects funded in the UK ). This is an exciting opportunity to design and implement novel digital technologies in collaboration with a wide range of academic collaborators. You will be part of a larger team of Research Associates, PhD students, and a technician consisting of experimental chemists, computational chemists, and computer scientists specialising in AI. You are also expected to have the opportunity to engage with events, training and personal development activities run by the Royal Society.

You will focus on the development of computational screening methods and property prediction models using both data-driven and simulation approaches relevant to a range of organic materials. This will also include the development of approaches to determine factors such as solubility, and thermodynamic and kinetic stability of promising materials. The post is ideal for individuals interested in working creatively across a range of projects and experts, working closely with academics in Chemistry and Imperial's School for Human and Artificial Intelligence. The broader research environment also includes the EPSRC-funded AI hub for Chemistry (AIchemy), Co-Directed by Prof. Jelfs.

For those with significant research experience, there is the possibility to be appointed at a higher spine point, where in addition to research, you would be expected to assist in the day-to-day running and strategic direction of Prof. Jelfs' research group, including supervision of postgraduate and undergraduate project students, co-managing and developing collaborations, kick-starting new research programmes, submission of publications and grant applications and recruitment. This is an excellent opportunity for a candidate looking to gain the experience needed to pursue a long-term career in academia. Candidates interested in being considered for this level of position should indicate this clearly within their application. Candidates in their early career post-PhD are expected to start at the lower end of the salary range.

What you would be doing

You will:

• Develop and apply a range of computational chemistry and machine learning methods for the assembly and property screening of a range of organic materials.
• Development software to integrate tools for consideration of synthesisability of screened materials.
• Develop approaches to assess the synthesisability of the promising materials through computing physical factors such as solubility, and thermodynamic and kinetic stability.

If appointed at a higher spine point:

• to assist in the day-to-day running of the Jelfs research group including, but not restricted to, supervision of postgraduate and undergraduate project students and PDRAs, co-managing and developing collaborations (academic and industrial), kick-starting new research programmes and oversight of the strategic development of the group, writing and submission of publications and grant applications, and recruitment.

What we are looking for

• Experience of a range of computational chemistry software (both forcefield and ab initio)
• Development of software for materials or chemistry
• Proficiency in Python programming
• Experience of dealing with multidisciplinary experimental and theory collaborators
• Practical experience within a research environment and publications in relevant journals
• (For appointment at a higher spine point): experience as a post-doctoral research associate, experience of grant writing, experience of managing research programmes, excellent organisation skills, experience supervising junior researchers, ability to build productive working relationships

What we can offer you

• The opportunity to continue your career at a world-leading institution and be part of our mission to continue science for humanity.
• Grow your career: gain access to Imperial's sector-leading dedicated career support for researchers as well as opportunities for promotion and progression.
• Sector-leading salary and remuneration package (including 41 days off a year and generous pension schemes).
• Be part of a diverse, inclusive and collaborative work culture with various staff networks and resources to support your personal and professional wellbeing.

Further information

A start date from 1st January 2026 or thereafter is available.

This is a full-time post (35 hours per week) and fixed term for 36 months.

Candidates who have not yet been officially awarded their PhD will be appointed as a Research Assistant.

If you require any further details about the role, please contact: Prof. Kim Jelfs,

Available documents

Attached documents are available under links. Clicking a document link will initialize its download.

Please note that job descriptions are not exhaustive, and you may be asked to take on additional duties that align with the key responsibilities mentioned above.

We reserve the right to close the advert prior to the closing date stated should we receive a high volume of applications. It is therefore advisable that you submit your application as early as possible to avoid disappointment.

If you encounter any technical issues while applying online, please don't hesitate to email us at We're here to help.

About Imperial

Welcome to Imperial, a global top ten university where scientific imagination leads to world-changing impact.

Join us and be part of something bigger. From global health to climate change, AI to business leadership, here at Imperial we navigate some of the world's toughest challenges. Whatever your role, your contribution will have a lasting impact.

As a member of our vibrant community of 22,000 students and 8,000 staff, you'll collaborate with passionate minds across nine London campuses and a global network.

This is your chance to help shape the future. We hope you'll join us at Imperial College London.

Our Culture

We work towards equality of opportunity, to eliminating discrimination, and to creating an inclusive working environment for all. We encourage applications from all backgrounds, communities and industries, and are committed to employing a team that has diverse skills, experiences and abilities. You can read more about our commitment on our webpages.

Our values are at the root of everything we do and everyone in our community is expected to demonstrate respect, collaboration, excellence, integrity, and innovation.

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