PhD scholarship in data-driven modelling for catalytic organometallic reactions - DTU Chemistry

Are you interested in using data science to make chemical reactions more general, flexible, and efficient? Do you want to start your scientific career developing new models at the interface between organometallic chemistry, computational chemistry, and reaction engineering? Join us at DTU Chemistry for an interdisciplinary and internationally collaborative project to integrate different modelling and machine learning approaches into a cohesive data-driven computational technique for homogeneous transition metal catalysis. We’re seeking a highly motivated PhD student willing to learn and combine multiple approaches for modelling and designing chemical catalysis to join a new research group led by Assistant Professor Jakob Dahl with co-supervision by Professor Søren Kegnæs.

Responsibilities and qualifications

This PhD project aims to build new composite models that allow integration of different types of data, such as computational transition state calculations, in-situ observations of reaction dynamics, and reaction yield datasets across chemical species from literature or high-throughput synthesis. Your role will be to connect kinetic models of reaction mechanisms with models of changes in reactivity between different chemical species and train and optimize this combined model on a combination of experimental and theoretical results. You will also be involved in generating some of the required theoretical results using established quantum chemistry methods for the calculation of transition state energies. If desired, there is an opportunity for some experimental work observing reactions in-situ as well. You will also statistically validate these models, predict and suggest experiments for experimental collaborators and draft publications and present your results.

Here's what the ideal candidate will bring to the project:

• MSc in Chemistry, Chemical Engineering, Data Science, or a related discipline
• Enthusiasm, creativity, and a can-do attitude
• Programming skills (Ideally Julia, Python / MATLAB or others acceptable)
• Excellent communication skills in English (both spoken and written)
• Familiarity with one or more of the following areas: chemical reaction kinetics, transition metal catalysis, machine learning/data science in chemistry, computational chemistry
• Documented scientific achievements and experience in the above areas will be considered an advantage, but are not a prerequisite.

You must have a two-year master's degree (120 ECTS points) or a similar degree with an academic level equivalent to a two-year master's degree.

Approval and Enrolment

The scholarship for the PhD degree is subject to academic approval, and the candidate will be enrolled in one of the general degree programmes at DTU. For information about our enrolment requirements and the general planning of the PhD study programme, please see DTU's rules for the PhD education.

Assessment

Professor Søren Kegnæs and Assistant Professor Jakob Dahl will assess the applicants.

We offer

DTU is a leading technical university globally recognized for the excellence of its research, education, innovation and scientific advice. We offer a rewarding and challenging job in an international environment. We strive for academic excellence in an environment characterized by collegial respect and academic freedom tempered by responsibility.

Salary and appointment terms

The appointment will be based on the collective agreement with the Danish Confederation of Professional Associations. The allowance will be agreed upon with the relevant union. The period of employment is 3 years. The starting date is 1 July 2026, or by mutual agreement. The position is a full-time position.

Further information

Further information about the open PhD position may be obtained from Professor Søren Kegnæs at skk@kemi.dtu.dk or Assistant Professor Jakob Dahl at yakdahl@gmail.com. You can read more about DTU Chemistry at www.kemi.dtu.dk.

Application procedure

Your complete online application must be submitted no later than 1 April 2026 (23:59 Danish time). Applications must be submitted as one PDF file containing all materials to be given consideration. To apply, please open the link "Apply now", fill out the online application form, and attach all your materials in English in one PDF file. The file must include:

• A letter motivating the application (cover letter)
• Curriculum vitae
• Grade transcripts and BSc/MSc diploma (in English) including official description of grading scale
• Contact details of two individuals that can provide a letter of reference.
• Description of scientific contributions, if any. DO NOT upload scientific articles
• A brief video (or link to video) of max. 2 minutes introducing yourself.

You may apply prior to obtaining your master's degree but cannot begin before having received it. Applications received after the deadline will not be considered.

All interested candidates irrespective of age, gender, disability, race, religion or ethnic background are encouraged to apply. As DTU works with research in critical technology, which is subject to special rules for security and export control, open-source background checks may be conducted on qualified candidates for the position.