PhD Scholarship in Computational Chemistry at DTU Energy
We invite applications for a 3-year PhD scholarship at DTU Energy. The project will integrate innovative physics-based atomistic modeling methods and data-driven inverse molecular design to develop new high-potential organic flow battery electrolytes with unprecedented stability. The computational work will be done in close collaboration with an experimental counterpart.
Responsibilities and qualifications
You will contribute to the development of a computational framework designed to predict the degradation mechanisms of organic electrolytes. The framework will rely on the exploration of molecular potential energy surfaces using machine-learned force fields.
In the subsequent stages, the project will focus on data-driven elucidation of structure–stability relationships, ultimately enabling the development of machine-learning models for the inverse design of improved electrolyte materials.
You will have a demonstrated aptitude for computational chemistry or related research. Any experience with machine-learning applications and/or modelling of chemical reactions will be an additional asset. Working knowledge of computational chemistry at the MSc level and of a modern computer programming language is expected.
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
The assessment of the applicants will be made by Prof. Piotr de Silva and Prof. Juan Maria García Lastra.
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 employment is expected to start in the first quarter of 2026.
You can read more about career paths at DTU here .
Further information
Further information may be obtained from Prof. Piotr de Silva (pdesjohn33chavezrichard@adams-gardner.dkroberts.dksmith.dkdtu.dk).
You can read more about DTU Energy at www.energy.dtu.dk.
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 19 October 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
- Personal statement on future career goals
- Grade transcripts and BSc/MSc diploma (in English) including official description of grading scale
- Letters of recommendation (optional)
- Names and contact details of two references
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.
***The Department of Energy Conversion and Storage (DTU Energy)** focuses on research and development of functional materials, components, and systems for sustainable energy technologies. The technologies include fuel cells, electrolysis, power-to-x, batteries, and carbon capture. The research is based on strong competences on electrochemistry, atomic scale and multi-physics modelling, autonomous materials discovery, materials processing, and structural analyses. We also focus on educating engineering students at all levels, ranging from BSc, MSc, PhD to lifelong learning students. We have about 300 dedicated employees. Read more about us at* www.energy.dtu.dk .
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.