Postdoctoral Researcher; Computational Materials Science – AI Catalysis

As a flagship research center in nanoscience and nanotechnology, our mission is to open and explore new frontiers of knowledge at the nanoscale, and bring value to society in the form of new understanding, capabilities and innovation, while inspiring and providing broad training to the next generations of researchers. Our values are Commitment, Collaboration and Transformation.

Our research lines focus on the newly-discovered physical and chemical properties that arise from the behaviour of matter at the nanoscale. ICN2 has been awarded with the Severo Ochoa Center of Excellence distinction for three consecutive periods  and  and ). ICN2 comprises 20 Research Groups, 7 Technical Development and Support Units and Facilities, and 2 Research Platforms, covering different areas of nanoscience and nanotechnology.

The Australia-Spain Network for Innovation and Research Excellence (AuSpire) is a training program offering 28 Postdoctoral Fellowships focusing on Planetary Wellbeing and connecting Spanish and Australian research communities.

Applicants are invited to propose a research project around the development of AI models for predicting promising catalyst candidates to integrate molecular modelling techniques, experimental data bases and materials data bases together with novel AI tools.

• Undergraduate in Physics, Chemistry, Materials Science, or related disciplines.
• PhD in Physics, Materials Science, Chemistry, Computer Science, or related disciplines.

• Knowledge of programming languages used in data analysis (particularly python) is strongly recommended.
• High Performance Computing.
• Experience with High Throughput Calculations will be valued but it is not essential.
• Previous knowledge of Density Functional Theory (DFT) and experience with DFT codes will be very highly valued.
• Knowledge of chemical reactions and how to model them through computer simulations is highly valued.
• Knowledge of classical molecular dynamics, including Machine Learning Interatomic Potentials.
• Other research experience will be considered.

• Strong commitment
• Attention to detail
• Demonstrated ability to work with deadlines and manage conflicting priorities
• Ability to work with highly qualified professionals with international backgrounds

ICN2 offers a 36-month (3-year) postdoctoral full employment contract to work at its facilities in Bellaterra (Barcelona), Spain as part of the AuSpire researcher training program, co-funded by the European Commission under the MSCA COFUND scheme.

The total working hours per week are 37.5 and there is a probation period of 4 months.

The remuneration, in line with the European Commission rules for Marie Skłodowska[1]Curie grant holders, will consist of a gross annual salary of 36,791 EUR. The definite amount to be received by the Postdoctoral Fellow is subject to Spanish tax legislation.

The position will be jointly supervised by ICN2 (Employing Entity), Eurecat (Collaborating Entity), and Australian National University (Seconding Entity), where the Postdoctoral Fellow must undertake a secondment at the premises of the latter in Canberra, Australia for up to 12 months.

Additionally, the program includes compulsory annual in-person workshops at various locations across Spain, along with online training and networking activities.

• 4,000 EUR relocation for employment stipend to cover costs associated with taking up employment (flights, visa, insurance, etc.), to be distributed monthly as a top-up to the gross salary.
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• 9,000 EUR relocation for secondment stipend to cover compulsory project-related travel and accommodation costs (flights, visa, insurance, accommodation, etc.).
• 3,000 EUR travel stipend to cover flights and accommodation for participating in compulsory AuSpire training and networking events in Spain over the 3 years.
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• 314 EUR monthly family allowance offered to candidates who meet the criteria.
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• Becoming a Marie Sklodowska-Curie fellow and be invited to join the Marie Curie Alumni Association.
• Spanish Social Security coverage.
• Sick leave.
• Parental leave.
• 28 days paid holiday leave.
• Work-Life Balance and Flexibility with flexible work schedules
• Flexible compensation plan: tax advantages contracting some products (health insurance, childcare, training, among others.)
• Training activities: languages, mentoring programme, wellbeing programme.

Final date to receive applications: 26 January 2026

This project has received funding from the European Union under the Horizon Europe Marie Skłodowska-Curie Actions COFUND programme (Grant Agreement No. )

At ICN2 we foster an inclusive and safe work environment, free from any form of discrimination-whether based on gender, sexual orientation, gender identity, age, origin, culture, religion, disability, or any other personal or social condition. We are committed to ensuring equal treatment and…