Postdoctoral position in Physics, with focus on AI-driven photocatalytic plastic upcycling

Sapere Aude – dare to know – is our motto. Our students and employees develop important knowledge that enrich both the individual and the community. Our academic environment is characterised by curiosity, courage and openness, with a close connection between people, professional roles, disciplines and research. Gender equality, diversity and a democratic approach form the foundation of our organisation. Located in Värmland, a scenic region with a rich cultural life, we are committed to promoting sustainable development in close collaboration with the wider community.
 
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Description

The Faculty of Health, Science and Technology invites applications for a postdoctoral position in Physics. The position focuses on computational modelling and AI-guided molecular design for sustainable photocatalysis and plastic upcycling. The vacancy is at the Department of Engineering and Physics, which is one of five departments within the Faculty. The department is characterized by a friendly, inspiring and international atmosphere, with employees from all over the world.

The position is part of SPECTRA, a Horizon Europe EIC Pathfinder project developing a multispectral solar photoreforming device for the selective depolymerization of mixed plastics. At Karlstad University, you will contribute to modelling and AI-guided design of homogeneous organic photocatalysts, with the aim of identifying metal-free catalysts and operating conditions for wavelength-selective conversion of plastic waste into valuable chemicals.

You will work in an international and interdisciplinary environment, collaborating with partners in Sweden, the Netherlands and Italy across photocatalysis, reactor engineering, optical systems, modelling, AI and sustainability assessment.

The position is intended as a career-development opportunity for junior researchers, and applicants should have completed their PhD no more than three years before the application deadline.

Duties

The main duties are to conduct computational research within the SPECTRA project and to contribute to the development of the modelling and AI workflow. Examples of tasks:

• performing Density Functional Theo (DFT) and Time-Dependent Density Functional Theory (TDDFT) calculations on organic photocatalysts, substrate oligomers, oxygen-containing intermediates and reaction products;
• developing and applying sequential Quantum Mechanics (QM) / Molecular Mechanics (MM) and reaction-pathway workflows for key elementary steps such as hydrogen abstraction, oxygen addition, peroxy rearrangements, controlled oxidation and C-C bond cleavage;
• extracting descriptors for redox properties, excitation energies, reaction barriers, photostability, solubility and catalyst-substrate interactions;
• supporting the development of surrogate models, active-learning workflows and AI-guided candidate ranking in collaboration with the project team;
• building curated datasets, reproducible notebooks and lightweight- Findable, Accessible, Interoperable, and Reusable (FAIR) workflows for data traceability and transfer to project partners;
• delivering catalyst shortlists, mechanistic insights and recommended operating windows for experimental screening in close collaboration with SPECTRA partners;
• writing scientific publications, contributing to project reports and presenting results at consortium meetings and international conferences.

The position may include teaching or other departmental duties, normally up to 20% of full-time employment, depending on departmental needs and the candidate’s profile.

You are expected to collaborate with the wider community for a mutual exchange, as well as work towards ensuring that the knowledge and expertise available at the university is of benefit to society.

To contribute to a positive work environment and further the department’s activities, you are expected to be a present and active part of the day-to-day operations and workplace community.

Qualification requirements

To be eligible for the appointment, applicants are required to hold a PhD in physics, chemistry, computational materials science, or another closely related subject, or have equivalent qualifications from abroad. The PhD must be completed before a decision to appoint an applicant is made.

The candidate must have completed the degree no more than three years before the application deadline. Qualifications obtained earlier may be considered if there are special grounds, such as sick leave, parental leave, clinical service, service as a union representative, military service or similar, or service/assignment of relevance to the appointment.

For this position applicants must have:

• documented experience with DFT-based molecular calculations;
• documented experience with molecular dynamics simulations;
• good ability to communicate research results orally and in writing in English;

See more information on qualification requirements in Appointments Procedure at Karlstad University.

Assessment criteria

Special weight will be given to

• documented experience with quantum-chemical calculations of molecular systems, including DFT and, preferably, TDDFT;
• documented experience with molecular dynamics simulations of molecules, liquids, polymers, photocatalytic systems or related condensed-phase systems;
• scientific qualifications and publication record in areas relevant to computational chemistry, molecular modelling, photocatalysis, organic materials or sustainable energy/materials applications.
• personal qualities such as motivation, accuracy, independence and collaborative ability, including the ability to communicate across computational and experimental disciplines, organise complex workflows and take responsibility for shared project deliverables.

Considerable weight will be given to

• experience with reaction-mechanism modelling, transition-state searches, thermochemistry, redox potentials or excited-state calculations;
• experience with QM/MM, multiscale modelling or microkinetic modelling;
• experience with computational studies of photochemistry, photocatalysis, organic semiconductors, polymers, plastic degradation or depolymerisation;
• experience with high-performance computing and relevant software such as Gaussian, ORCA,, GROMACS, LAMMPS or similar tools;
• strong programming and scripting skills, for example in Python, and experience with reproducible computational workflows.

Weight will be given to

• experience with AI methods for molecular or materials science, including graph neural networks, surrogate models, active learning, Bayesian optimisation, generative models or uncertainty quantification;
• experience with data management, workflow automation or scientific software development;
• experience in collaborating with the wider community, as well as communicating research findings and results of development work;
• international work experience or experience in national and international research networks;
• experience with organic photocatalysts, green solvents, sustainability-oriented materials research.

Terms

The employment is a fixed-term full-time employment of two years, starting at the earliest convenience or according to agreement. Extension may be possible.

The employment is at Karlstad University. The work will involve collaboration with national and international SPECTRA partners, and some travel for project meetings, workshops and conferences may be required.

Application

Submit the application via the University’s web-based recruitment tool, Varbi. Applicants are responsible for submitting a complete application in accordance with the advertisement, for providing translations of any documents written in a language other than Swedish, Norwegian, Danish or English, and for ensuring that the documentation allows for objective and qualitative assessments. A complete application should be submitted by the application deadline. An incomplete application may jeopardise a fair assessment of qualifications.

The application should include:

• CV
• cover letter describing the applicant’s qualifications, research interests and motivation in relation to the duties of the position
• list of publications; in multi-authored publications, the role of the applicant must be specified
• copy of PhD degree or information on when it is expected to be completed
• copy of doctoral thesis and other relevant publications
• two references, at least one of which is a current or former supervisor

Attach all the documents and publications you wish to be considered to the digital application. Do not only provide links. Name each uploaded document to clearly indicate its content.

Documents that cannot be submitted electronically, such as books or publications, should be sent to:

Karlstads universitet
HR-administratör
651 88 Karlstad

State the reference number: REK2026/125

Application deadline: August 2, 2026

We look forward to your application!

Karlstad University has chosen advertising channels for this recruitment and firmly declines any contact with advertising or recruitment agencies.

This translation carries no legal weight.

HR Excellence in Research
Karlstad University received the European Commission’s HR Excellence in Research award September 2020. The award is issued to employers with a stimulating work environment and good conditions for researchers and its continuous improvement. The award also conveys the university’s commitment to fair and transparent recruitment as well as favorable professional development for researchers. Read more: kau.se/hrs4r

1. Mikael Grehk, [email protected]
2. Moyses Araujo, [email protected]

1. OFR/S OFR, Denita Gustavsson, [email protected]
2. OFR/S Sveriges lärare Madeleine Wiker, [email protected]
3. Saco Per Hurtig, [email protected]