Postdoc in Bond Decompositions of Chemical Simulations - DTU Chemistry

These days, the inner workings of molecules and materials can be probed and modelled by advanced simulation tools on modern computer architectures. However, the routine applications of the overwhelming majority of all such tools in existence today yield properties that fail to map to bonds, the entities of main interest to most of synthetic chemistry.

To that end, BONDS – a new long-term project funded by the Novo Nordisk Foundation and led by Assoc. Prof. Janus Juul Eriksen @ DTU Chemistry – revolves around the development of new decompositions of molecular properties into local contributions that can provide key insight into the role of individual functional groups and the bonds that link these. The BONDS project has as its ambition to develop novel, interpretative computational tools capable of providing answers to some of today’s most pressing grand challenges in the domains of chemistry and life sciences at large.

We are offering a 2y-postdoc position for a talented, motivated, and ambitious candidate to help develop these new manners by which to promote bonds as kernels in the interpretation of chemical simulations. For this purpose, novel theory and simulation software will need to be developed, and this specific call for a postdoctoral scholar is concerned with the development of novel machine-learned approaches to this general problem in chemistry. The ideal candidate for the position is a driven early-career scientist with a deep and genuine interest in seeking to better influence and complement chemical synthesis by inferring mechanistic details, reaction rules, and help establish more sophisticated rational design protocols. Ultimately, the BONDS project has the potential to allow for furthering our current understanding of fundamental processes and transformations in chemistry with broad implications on both industrial practices and society as we know it. You will play a pivotal part in achieving this exciting and challenging goal, working in a strong, collaborative team.

Responsibilities and qualifications

As a postdoc in our lab, you will be involved in both theoretical and practical methodological developments, in accordance with the research areas described above, the implementation of these within optimized computer codes, but also large-scale applications of the resulting methods to various chemical problems of interest. Candidates with a strong background in theoretical and computational chemistry or physics will be preferred, but candidates with a solid background in statistics, machine learning, computer science, and/or mathematics are also encouraged to apply. Proven programming skills are highly desirable – again with an emphasis on machine learning applied within the broader chemical and physical sciences – as is a clear motivation to conduct theoretical work at the forefront of contemporary electronic-structure theory in a thriving and scientifically excellent academic environment @ DTU Chemistry in the greater Copenhagen area.

The ideal candidate should be able to work both independently and as part of a collaborative team, assist in the training of B.Sc., M.Sc. and PhD students in the lab, and be confident in both written as well as spoken English. In addition, the applicant should be socially intelligent, open to collaboration, creative, ambitious, and both scientifically mature and excellent.

As a formal qualification, you must hold a PhD degree (or equivalent).

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 terms of employment

The appointment will be based on the collective agreement with the Danish Confederation of Professional Associations. In addition, supplements can be negotiated in accordance with DTU’s salary structure for scientific staff: www.inside.dtu.dk/en/human-resources/during-employment/salary/salary-structures.

The period of employment is for 2 years. Starting date is 01 February 2027 (or according to mutual agreement). The position is a full-time position.

You can read more about career paths at DTU here.

Further information

Further information may be obtained from Associate Prof. Janus Juul Eriksen () or the Head of Section, Prof. Kristoffer Almdal ().

You can read more about DTU Chemistry at www.kemi.dtu.dk/english.

If you are applying from abroad, you may find useful information on working in Denmark and at DTU at DTU – Moving to Denmark.

Application procedure

Your complete online application must be submitted no later than 25 September 2026 (23:59 Danish time). We will be evaluating candidates on a running basis, also prior to the application deadline.

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 B.Sc/M.Sc/PhD diploma (in English) incl. description of grading scale

— List of publications

— Research sample. Please submit a recent paper or preprint that you’re particularly proud of, alongside possibly also your PhD thesis (or an advanced draft). In any case, please add a cover with a short paragraph explaining your explicit and key contributions.

— Possible letters of recommendation (can be forwarded directly via email)

Please note that you may apply prior to ob­tai­ning your PhD degree but cannot begin the position before having formally defended and received it.

Applications received after the deadline will not be considered.

All interested candidates – irrespective of age, gender, race, disability, religion, or ethnic background – are encouraged to apply. In our lab, we strive to attract and develop a heterogeneous group of talented people through scientific excellence, attentive teaching, as well as careful and supporting mentoring, all with an appreciation of diversity, equity, and inclusion at its core.

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.

DTU Chemistry is a department with a high level of research activities, a focus on high-impact dissemination of our research, and a department with a great emphasis on educating the future generation of chemists and chemical engineers.

DTU – For the benefit of society since 1829 DTU is one of Europe's leading elite technical universities. Through research and education at an international top level, we create solutions to the major societal challenges of our time and help secure Europe's global leadership in sustainable technological development. Since Hans Christian Ørsted founded DTU almost 200 years ago, our mission has remained the same: We develop and create value through the natural and technical sciences for the benefit of society. DTU has 13,800 students, 1,600 PhD students, and 6,500 employees. We work in an international environment and have an inclusive, stimulating, and informal work culture. DTU has campuses in all parts of Denmark and in Greenland and collaborates with the best universities around the world.