Research Associate in Computational Chemistry

Cardiff University / Prifysgol Caerdydd; Cardiff; On-site; GBP 41,000 - 47,000; Full time

Job summary

A leading university in the UK is seeking a Research Associate in Computational Chemistry to drive innovative research aimed at decarbonising the industry. The role involves conducting multi-scale modelling and engaging with industrial partners to deliver significant impact in the field. The ideal candidate will have a PhD or relevant industrial experience and a strong publication record. This full-time position offers a competitive salary and is based in Cardiff.

Qualifications

• Must hold a postgraduate degree at PhD level or nearing completion in a related subject.
• Established expertise and proven portfolio of research experience.

Responsibilities

• Conduct research within Computational Chemistry for high-quality scientific publishing.
• Develop research objectives and proposals for funding.
• Attend and present at conferences as required.

Skills

Multi-scale modelling

Heterogeneous catalysis

Research funding applications

Effective communication

Supervision of research students

Education

Postgraduate degree at PhD level

Job description

Overview

Advert

Research Associate in Computational Chemistry
Cardiff School of Chemistry, Cardiff University

We seek to recruit an enthusiastic, highly motivated scientist with proven intellectual and technical abilities to work on the Great British Chemicals hub to decarbonise industry in the UK. The platform is funded by the Engineering and Physical Sciences Research Council (EPSRC) and the Natural Environment Research Council (NERC). It brings together 10 leading UK universities and over 30 industrial stakeholders. Cardiff University researchers will contribute expertise in atomistic and computational methods for catalysis, sustainable chemical processes, and systems integration, helping to deliver innovation from the lab to pilot scale.

The project will focus on multi-scale computational modelling of atomic level mechanistic processes in the hydrogenation of carbon dioxide and other relevant processes, the predictions from which will then dictate the direction of the experimental investigations undertaken by other partners.

Applicants must hold a postgraduate degree at PhD level (or nearing completion / submission) in catalysis, computational chemistry, or relevant industrial experience.

For informal enquiries about the role and the Cardiff School of Chemistry, please contact Dr Alberto Roldan Martinez at [e-mail] or visit Cardiff profile and roldan-group.com.

For further details about working at Cardiff University, please contact Ms Caroline Pasmore ([e-mail]).

This position is full time (35 hours per week) and is available from 1 January 2026 for 3.5 years.

Salary: £41,064 - £46,049 per annum (Grade 6). It is not anticipated that an appointment will be made above £41,064 per annum (Grade 6.32).

To work for an employer that values and promotes equality of opportunity, please visit www.cardiff.ac.uk/jobs and search for vacancy number: 20670BR.

Important note: It is the University’s policy to use the person specification as a key tool for short-listing. Candidates should evidence that they meet ALL of the essential criteria as well as, where relevant, the desirable. As part of the application process you will be asked to provide this evidence via a supporting statement. Please ensure that the evidence you are providing corresponds with the numbered criteria outlined below. Your application will be considered based on the information you provide under each element.

When attaching the supporting statement to your application profile, please name it with the vacancy reference number, e.g. Supporting Statement for 20670BR.

Date advert posted: Wednesday, 10 September 2025

Closing date: Wednesday, 8 October 2025

Cardiff University is committed to supporting and promoting equality and diversity and to creating an inclusive working environment. We welcome applicants from all sections of the community regardless of sex, ethnicity, disability, sexual orientation, trans identity, relationship status, religion or belief, caring responsibilities, or age. We also consider flexible working or job share arrangements.

Applications may be submitted in Welsh, and an application submitted in Welsh will not be treated less favourably than an application submitted in English. Cardiff University is a signatory to the San Francisco Declaration on Research Assessment (DORA), which means that in hiring and promotion decisions we evaluate applicants on the quality of their research, not publication metrics or the identity of the journal in which the research is published.

Job Description

Main function

To conduct research within Computational Chemistry and contribute to the overall research performance of the School and University, carrying out research leading to the publishing of high-quality research. To pursue excellence in research and to inspire others to do the same.

Main Duties and Responsibilities

• To conduct research within Computational Chemistry and contribute to the overall research performance of the School and University by producing measurable outputs including bidding for funding, publishing in national academic journals and conferences, and the recruitment and supervision of postgraduate research students.
• To develop research objectives and proposals for own or joint research including research funding proposals.
• To attend and/or present at conferences/seminars at local and national levels as required.
• To undertake administrative tasks associated with the research project, including planning and organising the project and implementing procedures to ensure accurate and timely reporting.
• To prepare research ethics and research governance applications as appropriate.
• To review and synthesise existing research literature within the field.
• To participate in School research activities.
• To build and create networks both internally and externally to the university to influence decisions, explore future research requirements, and share ideas for research projects.

Other

• To engage effectively with industrial, commercial and public sector organisations, professional institutions, other academic institutions to raise the School’s profile and cultivate valuable alliances, pursuing collaboration opportunities.
• To undergo personal and professional development to enhance performance.
• To participate in School administration and activities to promote the School and its work.
• Any other duties consistent with the role.

Person Specification

Essential Criteria

Qualifications and Education

• Postgraduate degree at PhD level (or nearing completion/submission) in a related subject area or relevant industrial experience.

Knowledge, Skills and Experience

• Established expertise and a proven portfolio of research and/or relevant industrial experience within the following fields: multi-scale modelling; heterogeneous catalysis; working in large collaborative programmes; knowledge of the current status of research in the field; proven ability to publish in international journals and present at conferences; proven ability to attract competitive funding or understand how to develop funding applications; proven ability in effective and persuasive communication; ability to supervise others.

Desirable Criteria

• Relevant professional qualifications (if applicable).
• Evidence of collaborations with industry.
• Ability to adapt to changing Higher Education requirements and to develop internal and external networks to enhance research activities.

Additional Information

The Great British Chemicals (GBC) National Hub leads the UK’s transformation to a planet-positive chemicals industry, addressing sustainability, decarbonisation and circularity. It brings together a UK-wide consortium of 10 universities and diverse industrial partners, combining expertise across disciplines to deliver scalable, low-emission technologies and strategies for net-zero. GBC will target high-impact interventions, accelerate technology scale-up, and foster industrial symbiosis by using CO₂, recycled carbon, and renewable feedstocks.

Cardiff and Southampton partners will develop and apply experimental and multi-scale (atoms-to-systems) computational approaches to understand, optimise, and predict thermo-catalytic processes crucial for reducing fossil fuel reliance in chemical technologies. By integrating atomistic simulations with macroscopic insights, we will elucidate catalytic mechanisms, design efficient processes, bridge simulation scales, and evaluate economic and environmental impacts, including decarbonisation of catalytic processes such as ammonia synthesis.

Salary Range

Min: £41,064 per annum; Max: £46,049 per annum. Grade 6.