PhD Candidate in AI-Driven Computational Modeling of Catalytic Mechanism

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At NTNU, 9,000 employees and 43,000 students work to create knowledge for a better world.

You will find more information about working at NTNU and the application process here.

   

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About the position

We have a vacancy for a PhD position in the Materials Theory group at the Department of Physics, Norwegian University of Science and Technology (NTNU) in Trondheim, Norway. We are looking for a skilled and ambitious candidate to join the DYNCAT project, funded by the Research Council of Norway (NFR).

 DYNCAT aims to develop highly predictive, physics-based and AI-enhanced computational models to
study and optimize the Rochow-Mülller process, which produces the raw material for silicone production. The project focuses on improving production efficiency and control through the particle based simulation techniques and data-driven modeling approaches, with emphasis on understanding the catalytic mechanisms and the formation of of dichlorodimethylsilane (M2), the key product of the Rochow-Müller reaction. 

The successful candidate will work in an international research environment and contribute to the computational modelling efforts at the Materials Theory Group. We are seeking a candidate with a strong background in artificial intelligence and machine learning, applied to condensed/soft matter physics or physical chemistry, a keen interest in programming, and high motivation to
develop novel AI-driven computational models for physical processes with real-world industrial applications.

The candidate will also collaborate actively with research scientists at SINTEF Industry, who have expertise in experimental and theoretical catalysis, surface science, and adsorption processes. This PhD position is for a period of three years. The goal is to complete a doctoral education leading to the award of a PhD degree. The position will be supervised by Associate Professor Raffaela Cabriolu
(Department of Physics, NTNU) as the main supervisor and Dr. Francesca L. Bleken (Senior Scientist, SINTEF Industry) as co-supervisor.

Your immediate leader will be the Head of Department.

Duties of the position

• Develop and apply artificial intelligence (AI) and machine learning (ML) methods for the
  modeling of catalytic mechanism relevant to silicon formation.
• Develop AI/ML-driven computational workflows that leverage atomistic and electronicstructure
  simulation data (e.g., Molecular Dynamics, Monte Carlo, and Density Functional
  Theory) generated within the project to create high-quality training and validation datasets.
• Integrate AI/ML models with particle-based simulations to enable predictive and multiscale
  descriptions of catalytic processes in the Rochow–Müller reaction.
• Benchmark and validate AI/ML predictions through systematic comparison with DFT- and
  MD/MC-based results provided by project collaborators as well as with experimental trends
  and relevant literature data.
• Perform high-performance computing (HPC) simulations to analyze and visualize timedependent
  structural and dynamical properties.
• Collaborate with an interdisciplinary team of researchers and actively participate in
  discussions and knowledge exchange within the project.
• Present research findings at international conferences and publish scientific results in peerreviewed
  journals.
• Participate in the research group Materials Theory Group.

Be prepared for changes to your work duties after employment.

Required selection criteria

 

• You must have an academically relevant background within in Physics/computational chemistry or engineering subject qualified to pursue a PhD in physics.
• Documented experience or formal training in AI/ML methods.
• You must have a strong academic background from your previous studies and have an average grade from your Master's degree study, or equivalent education, which is equal to B or better compared to NTNU's grading scale. If you do not have letter grades from previous studies, you must have an equally good academic foundation. If you have a weaker grade background, you maybe considered if you can document that you are particularly suitable for a PhD education.
• You must meet the requirements for admission to the faculty's Doctoral Programme.
• The position requires spoken and written fluency in the English language. Applicants from non-English-speaking  countries outside Europe must document English skills.

PLEASE NOTE: For detailed information about what the application must contain, see paragraph “About the application”.

The appointment is to be made in accordance with NTNUs guidelines for recruitment positions and Regulations for the degrees philosophiae doctor (ph.d.) and philosophiae doctor (ph.d.) in artistic development work at the Norwegian University of Science and Technology (NTNU)for general criteria for the position.

Preferred selection criteria

• A documented background in computational science, physics, materials science, or a related field, with demonstrated experience or strong interest in artificial intelligence and machine learning applied to atomistic or molecular systems.
• Strong programming skills in at least one of the following programming languages: C/C++ and/or Python, Julia is a plus.
• Familiarity with atomistic simulation methods (e.g., Molecular Dynamics, Monte Carlo,
  and/or Density Functional Theory) sufficient to understand, use, and benchmark simulation data generated by collaborators.
• Experience with atomistic simulation methods such as DFT, MD and MC are considered
  positively, as the candidate will contribute to the development of supporting computational tools, but it is not a strict prerequisite.
• Demonstrated motivation to work on AI-driven modeling of physical and chemical processes, including a genuine interest in graph neural network architectures and interatomic potentials.
• Experience with atomistic studies related to the Rochow-Müller process.

Personal characteristics

To complete a doctoral degree (PhD), it is important that you are able to: 

• Work independently
• Work in a structured way, set goals and make plans to achieve them
• Present and discuss your research with other professionals
• Get involved and contribute constructively with feedback
• Work constructively under pressure or in the face of adversity 
• Show curiosity and a strong motivation for the subject
• Analyze data, assess different perspectives and draw well-founded conclusions 
• Be flexible and open to adjusting the plan for the project as needed

Emphasis will be placed on personal qualities.

We offer

• An exciting job with an important mission in society
• Developing tasks in a strong and international professional environment
• Career guidance and follow-up during the PhD period
• Open and inclusive working environment with committed colleagues
• Favorable terms as a member of the Norwegian Public Service Pension Fund (SPK)

As a PhD Candidate at NTNU, you will have access to employee benefits.

Diversity

Diversity is a strength, and at NTNU we aim to be an employer that reflects the diversity in society and that makes use of the potential of the population's collective skills. Our vision is Knowledge for a better world and our values ​​are creative, critical, constructive and respectful. We believe that an organization that is equal, diverse and gender-balanced is essential for us to achieve our goals. 

We strive to attract employees with different skills, life experiences and perspectives to contribute to even better problem solving of our societal mission in research and education. 

If you think this position is relevant and interesting, we encourage you to apply, regardless of gender, functional ability and cultural background, or whether you have been out of work for a period of time.

Salary and conditions

In the position of PhD Candidate, code 1017, your gross salary will normally be NOK 550 800,-per annum.A 2% statutory contribution to the State Pension Fund is deducted from the salary. 

The employment period is 3 years. 

For employment as a PhD Candidate, it is a prerequisite that you gain admission to the PhD programme in physics within three months of your employment contract start date, and that you participate in an organized doctoral programme through out the period of employment.

As an employee at NTNU, it is important that you keep yourself up to date with academic and organizational changes and adapt to them.

For the necessary professional and social interaction, it is a prerequisite that you are physically present and available to the institution on a daily basis.

The appointment is carried out in accordance with the principles of the State Employees Act, and Export control (legislation that regulates the export of knowledge, technology and services). Candidates who, after assessment of the application and attachments, are considered to bein conflict with the criteria in the latter act, will not be able to be employed.

About the application

The attachments (including a description of your scientific work) must accompany the application as these documents form the basis of the application assessment. The documents must be in English. 

Please note: the application will only be assessed on the basis of the information we have received by the application deadline. Therefore, make sure that your application clearly shows how your skills and experience meet the criteria described above. The application and all attachments must be sent electronically via Jobbnorge.no. If you are invited to an interview, you must bring certified copies of certificates and diplomas upon request.

The application must include:

• Transcripts and diplomas for Bachelor's and Master's degrees
• CV 
• Copy of Master's thesis. If you have recently submitted your Master's thesis, you can attach a draft of the thesis. Documentation of a completed Master's degree must be presented before taking up the position.
• Short letter of motivation (400 words/1 page)
• Possibly publications etc. other relevant research work
• Names and contact information of three relevant referees

If all, or parts, of your education has been taken abroad, we also ask you to attach documentation of the scope and quality of your entire education, both Bachelor's and Master's education, in addition to other higher education. If your institution uses “diploma supplement” (normal for most European institutions), you must attach this. A description of the documentation required can also be found here. If you already have a statement from Norwegian Directorate for Higher Education and Skills (HK-dir), please attach this as well.

Joint work will be considered. If it is difficult to identify your contribution to joint work, you must attach a brief description of your participation.

When assessing the best qualified, we emphasize necessary qualifications such as education, experience and personal suitability. Motivation for the position, ambitions, and potential for research will also count when assessing the candidates.

NTNU recognizes a wide range of academic contributions and has committed itself to The San Francisco Declaration on Research Assessment and CoARA (responsible assessment of research and recognition of a greater breadth of academic contributions in accordance with NTNU's social mission).

General information

A public list of applicants with name, age, job title and municipality of residence is prepared after the application deadline. If you wish to be exempt from entry on the public applicant list, this must be justified. Assessment will be made in accordance with current legislation. You will be notified if the exemption is not granted.

If you think this position looks interesting and in line with your qualifications, you are welcome to apply.

If you have any questions about the position, please contact Associate Professor Raffaela Cabriolu, email : raffaela.cabriolu@ntnu.no.

Application deadline: 09.01.2026

 

For practical information about working at NTNU, please visit this webpage. 

The city of Trondheim is a modern European city with a rich cultural scene. Trondheim is the tech capital of Norway with a population of 200,000. The Norwegian welfare state, including healthcare, schools, kindergartens and overall equality, is probably the best of its kind in the world. Professional subsidized day-care for children is easily available. Furthermore, Trondheim offers great opportunities for education (including international schools) and possibilities to enjoy nature, culture and family life and has low crime rates and clean air quality.