Postdoctoral Research Associate in Single-Atom Alloy Catalysis (Modelling)

University-of-Oxford; Oxford; On-site; GBP 39,000 - 48,000; Full time

Job summary

University of Oxford in Oxford invites applications for a Postdoctoral Research Associate in Single-Atom Alloy Catalysis (Modelling). You will work under Professor Michail Stamatakis in the Department of Chemistry to explore SAAs for hydrocarbon activation and related reactions using DFT and kinetic Monte Carlo.

The role involves high-performance computing, method development, data analysis, and contributing to publications and presentations.

Qualifications

• PhD required (or close to completion).
• Expertise in statistical mechanics method development, with emphasis on kinetic Monte Carlo.
• Experience in software development and version control (Git or similar).
• Ability to work independently and contribute effectively in a collaborative research environment.
• Excellent written and verbal communication skills.

Responsibilities

• Conduct computational research using DFT and high-performance computing facilities.
• Develop and apply scientific methods and analyse research findings.
• Contribute to publications and presentations within the group and to external audiences.
• Collaborate with the ZERO Institute and potentially industry partners.
• Provide guidance to junior colleagues and support knowledge exchange.

Skills

statistical mechanics

kinetic Monte Carlo

software development

Git

Education

PhD in Chemistry, Physics, Engineering or related discipline

Tools

Git

Job description

Postdoctoral Research Associate in Single-Atom Alloy Catalysis (Modelling)

Physical and Theoretical Chemistry Laboratory, South Parks Road, Oxford, OX1 3QZ

Applications are invited for a Postdoctoral Research Associate in Single-Atom Alloy Catalysis (Modelling) to work under the supervision of Professor Michail Stamatakis in the Department of Chemistry at the University of Oxford.

About the role

The project focuses on investigating the catalytic properties of single-atom alloys (SAAs) for the activation and conversion of hydrocarbons, such as methane, and oxygenates, including formic acid and methanol, in reactions relevant to energy and environmental sustainability. The research aims to advance the understanding of these materials and support the development of next-generation catalysts for natural gas and biomass valorisation.

The successful candidate will contribute to the group's ongoing research by applying quantum chemistry approaches, particularly density functional theory (DFT), to investigate catalytic conversion pathways on promising SAAs. You will also employ statistical mechanics methods, including kinetic Monte Carlo (kMC), to predict the overall kinetics of catalytic reactions.

The role will involve computational research using high-performance computing facilities, developing and applying scientific methods, analysing research findings and contributing to publications and presentations.

You will work collaboratively within the research group, with opportunities for interaction with the ZERO Institute and potentially industry.

This is a full-time (37.5 hours per week), fixed-term post for up to 12 months, based in the Physical and Theoretical Chemistry Laboratory, South Parks Road, Oxford.

Applicants must hold a PhD in Chemistry, Physics, Engineering or related discipline (or be close to completion), prior to taking up the appointment.

You will have expertise in statistical mechanics method development, with particular emphasis on kinetic Monte Carlo approaches, as well as expertise in software development, including version control systems such as Git or similar.

You will be able to demonstrate competence and success in your previous research, together with a thorough understanding of your research area and evidence of independent intellectual and practical contributions to research projects.

You will be a motivated, organised and proactive researcher, able to work independently while contributing effectively to a collaborative and interdisciplinary research environment. Excellent written and verbal communication skills, a willingness to develop new techniques, and the ability to communicate research findings clearly are essential.

You will also be able to work supportively with other members of the research group, contributing to the exchange of knowledge and skills and providing guidance to junior colleagues where appropriate.

Expertise in ab initio methods and kinetic Monte Carlo approaches specifically in the context of catalysis would be advantageous.

The closing date for applications is 12.00 midday, Tuesday 27 October 2026, UK time. Interviews will be held on as soon as possible thereafter.

The University of Oxford and The Department of Chemistry are Silver Athena SWAN holders. Applications are particularly welcome from women and black and ethnic minority candidates, who are under-represented in Chemistry research posts in Oxford.

Salary (£) : £39,424 - £47,779 per annum (inclusive of Oxford University Weighting)