PhD scholarship in Catalysis Informatics - DTU Physics

Are you passionate about using data science and artificial intelligence to accelerate the green transition and address climate change? Do you want to transform the way we design catalysts for the sustainable fuels and chemicals of tomorrow? Do you have a background in data science, computational chemistry, physics, or material science? Then this PhD opportunity at the Technical University of Denmark (DTU) might be the perfect fit for you. We're seeking a highly motivated PhD student to join a new interdisciplinary collaboration between DTU Physics and DTU Compute.

Responsibilities and qualifications
This PhD project aims to build a next-generation catalyst informatics platform that integrates machine learning, text mining, image analysis, and data fusion to make sense of the enormous but scattered knowledge in research literature. By structuring and learning from heterogeneous data, you will create predictive models to guide the discovery of new catalysts. But more importantly, you will be part of a team pursuing a catalyst informatics platform that addresses key challenges in the field, such as poor selectivity and energy efficiency in power-2-x reactions. 

The project offers an excellent opportunity for work between data science and computational catalysis. We are looking for a candidate with extensive experience in data science, computational chemistry, and the Design of Experiments. You'll work with Professor Line Clemmensen & Assistant Professor Sneha Das (DTU Compute), both methodological experts in statistics and AI, and Associate Professor Alexander Bagger (DTU Physics), a domain expert in electrocatalysis. 

The successful candidate must have a MSc in Computer Science, Data Science, Physics, Chemistry, Chemical Engineering, Materials Science, or related areas, as well as a general interest in AI/ML & catalysis for sustainable energy solutions. The candidate must display good communication skills in English, both written and spoken, be innovative and able to work both independently and in cross-disciplinary teams, as well as with international academic collaborators and industrial partners.

Successful candidates must document:

• Application, background, and interest in data science, machine learning, and artificial intelligence.
• Python programming skills   
• Preferably, knowledge in catalysis for applications in sustainable energy conversion
• Preferably, knowledge of density functional theory codes
• Preferably, a track record of academic cross-disciplinary collaboration

You will be assessed against the responsibilities and qualifications stated above and the following general criteria:

• Applied data science experience
• Python programming experience.
• Catalysis knowledge
• Communication skills

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 . 

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.

You can read more about career paths at DTU here http://www.dtu.dk/english/about/job-and-career/working-at-dtu/career-paths.

Further information  
Further information may be obtained from Associate Professor Alexander Bagger (alexbag@dtu.dk)

You can read more about DTU Physics at DTU Physics

If you are applying from abroad, you may find useful information on working in Denmark and at DTU at DTU – Moving to Denmark . Furthermore, you have the option of joining our monthly free seminar “PhD relocation to Denmark and startup “Zoom” seminar ” for all questions regarding the practical matters of moving to Denmark and working as a PhD at DTU. 

Application procedure 
Your complete online application must be submitted no later than 10 December 2025 (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

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.

Technology for people
DTU develops technology for people. With our international elite research and study programmes, we are helping to create a better world and to solve the global challenges formulated in the UN’s 17 Sustainable Development Goals. Hans Christian Ørsted founded DTU in 1829 with a clear mission to develop and create value using science and engineering to benefit society. That mission lives on today. DTU has 13,500 students and 6,000 employees. We work in an international atmosphere and have an inclusive, evolving, and informal working environment. DTU has campuses in all parts of Denmark and in Greenland, and we collaborate with the best universities around the world.

There's 1 vacant position

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Published31. oktober 2025

Deadline10. december 2025

Employment start dateAs soon as possible

ID940bf401-572c-4f96-adb6-ed3d52fa5751

The company offers

Temporary employment

Full time

Standard terms

Application method

Via website:

https://efzu.fa.em2.oraclecloud.com/hcmUI/CandidateExperience/da/sites/CX_1/job/6215

AddressAnker Engelunds Vej, 101
2800 Lyngby-Taarbæk
Danmark

Contact person

Alexander Bagger, Associate Professor

E-mail:

alexbag@dtu.dk

The successful candidate must have a MSc in Computer Science, Data Science, Physics, Chemistry, Chemical Engineering, Materials Science, or related areas, as well as a general interest in AI/ML & catalysis for sustainable energy solutions. The candidate must display good communication skills in English, both written and spoken, be innovative and able to work both independently and in cross-disciplinary teams, as well as with international academic collaborators and industrial partners.

Successful candidates must document:

• Application, background, and interest in data science, machine learning, and artificial intelligence.
• Python programming skills   
• Preferably, knowledge in catalysis for applications in sustainable energy conversion
• Preferably, knowledge of density functional theory codes
• Preferably, a track record of academic cross-disciplinary collaboration

You will be assessed against the responsibilities and qualifications stated above and the following general criteria:

• Applied data science experience
• Python programming experience.
• Catalysis knowledge
• Communication skills

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.