Research Associate in Computational Chemistry

Cardiff University; United Kingdom; On-site; GBP 41,000 - 47,000; Full time

Job summary

A leading UK university is seeking a highly motivated Research Associate in Computational Chemistry. The role involves conducting significant research on decarbonisation processes while collaborating with a consortium of 10 universities and industrial partners. Candidates must hold a PhD or be nearing completion in a relevant field. The position is full time, with a salary range of £41,064 - £46,049 per annum. The ideal candidate will demonstrate strong research capabilities and effective communication skills.

Qualifications

• Proven track record in multi-scale modelling and heterogeneous catalysis.
• Experience publishing in international journals and presenting at conferences.
• Ability to develop research funding applications.

Responsibilities

• Conduct research in Computational Chemistry and publish high-quality outputs.
• Develop research proposals and attend conferences.
• Engage with partners and promote the School's profile.

Skills

Multi-scale modelling

Heterogeneous catalysis

Effective communication

Research funding applications

Team motivation

Education

Postgraduate degree at PhD level

Job description

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.

Project focus

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.

Dr Alberto Roldan Martinez: https://www.cardiff.ac.uk/people/view/102465-roldan-martinez-alberto and www.roldan-group.com

For informal enquiries about the role and the Cardiff School of Chemistry, please contact Dr Alberto Roldan: e-mail [e-mail]

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.

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.

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).

Job requirements and selection

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 ensure that you 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 where applicable.

Applications may be submitted in Welsh, and an application submitted in Welsh will not be treated less favourably than an English-language application.

Cardiff University is a signatory to the San Francisco Declaration on Research Assessment (DORA). We evaluate applicants on the quality of their research, not publication metrics or the identity of the journal. More information: Responsible research assessment - Research - Cardiff University

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

Research

• To conduct research within Computational Chemistry and contribute to the overall research performance of the School and University by the production of 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 a local and national level as required.
• To undertake administrative tasks associated with the research project, including the planning and organisation of the project and the implementation of procedures required 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 research ideas for the benefit of research projects.

Other

• To engage effectively with industrial, commercial and public sector organisations, professional institutions, other academic institutions etc., regionally and nationally to raise awareness of the School's profile, to cultivate strategically valuable alliances, and to pursue opportunities for collaboration across a range of activities. These activities are expected to contribute to the School and the enhancement of its regional and national profile.
• To undergo personal and professional development that is appropriate to and which will enhance performance.
• To participate in School administration and activities to promote the School and its work to the wider University and the outside world.
• Any other duties not included above, but consistent with the role.

Additional Information

The Great British Chemicals (GBC) National Hub is leading the UK's transformation to a planet-positive chemicals industry, addressing urgent challenges in sustainability, decarbonisation, and circularity. Bringing together a UK-wide consortium of 10 universities and diverse industrial partners, the Hub combines expertise in chemistry, engineering, biosciences, economics, social sciences, and digital innovation to deliver scalable, low-emission technologies and strategies for net-zero. Building on major UKRI investments, GBC will target high-impact interventions, accelerate technology scale-up, and foster industrial symbiosis by harnessing CO2, recycled carbon, and renewable feedstocks. We 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, Cardiff and Southampton partners will: (1) elucidate catalytic reaction mechanisms under thermal conditions; (2) design efficient processes by optimising catalysts and reaction conditions for the UK chemical industry; (3) bridge simulation scales—from atomistic to microkinetics and computational fluid dynamics—to strengthen experimental findings and evaluate economic and environmental impacts; (4) advance decarbonisation by replacing fossil feedstocks with sustainable alternatives in catalytic processes such as ammonia synthesis.

Person Specification

Essential Criteria

Qualifications and Education

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

Knowledge, Skills and Experience

1. An established expertise and proven portfolio of research and/or relevant industrial experience within the following research fields: multi-scale modelling; heterogeneous catalysis; working in large collaborative programmes.
2. Knowledge of current status of research in specialist field.
3. Proven ability to publish in international journals and present at national/international conferences.
4. Proven ability to be successful in competitive research funding or knowledge and understanding of competitive research funding to be able to develop applications to funding bodies.
5. Proven ability in effective and persuasive communication.
6. Ability to supervise the work of others to focus team efforts and motivate individuals.

Other

1. Proven ability to demonstrate creativity, innovation and team-working within work.
2. Proven ability to work without close supervision.

Desirable Criteria

1. Relevant professional qualification(s) - if applicable please specify.
2. Evidence of collaborations with industry.
3. Proven ability to adapt to the changing requirements of the Higher Education community.
4. Evidence of ability to participate in and develop both internal and external networks and utilise them to enhance the research activities of the School.