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Date: Tue Jun 1 13:09:03 2021
Subject: 21.06.01 Postdoc position in Computational Modeling of Enzymatic Catalysts and Electrochemical Battery Interfaces with QM and QM/MM at DTU, Technical University, Denmark

Postdoc position in Computational Modeling of Enzymatic Catalysts and Electrochemical Battery Interfaces with QM and QM/MM at DTU, Technical University, Denmark

The Section for Atomic Scale Materials Modelling at DTU Energy is looking for outstanding candidates for a 2-year postdoc position within the field of computational materials science focused on the atomic scale. The research position is part of two ambitious research project (a) The DFF project DEep LearnIng Green cHemical caTalysis (DELIGHT), which brings together researchers from DTU Energy, DTU Compute and Department of Chemistry, Copenhagen University, and (b) the European project BIG-MAP (Battery Interface Genome Materials Acceleration Platform) under the large-scale and long-term European research initiative Battery 2030+, which seeks to reinvent the way we invent batteries. BIG-MAP is led by DTU with 34 partners from 15 countries and spanning world-leading academic experts, research laboratories, and industry leaders.

Project descriptions
The successful candidate will utilize state-of-the-art quantum mechanics based (e.g., density functional theory) and hybrid QM/MM (quantum mechanics/molecular mechanics) approaches to simulate reaction phenomena in biological and inorganic systems of paramount interest in energy conversion and storage. One project involves simulating di-nitrogen reduction mechanism in biological nitrogenase enzymes and artificial inorganic scaffold-based nano-catalysts at QM accuracy combining QM/MM and machine learning approaches. The other project involves DFT level simulation (and subsequently with machine-learned potential) of solid-electrolyte interphase (SEI) of lithium-ion batteries, especially to capture how the SEI is formed. The projects will be carried out in close collaboration with external partner groups and linked to other ongoing projects in the Section working on clean energy materials and machine learning for accelerated materials discovery.

Candidates should hold a PhD or equivalent degree in physics, chemistry, materials science, or similar fields. The candidates must have a strong background in computational chemistry, physics, or materials science and are expected to have performed original scientific research within the relevant fields listed above for the specific position. Moreover, the successful candidate:

The assessment of the applicants will be made by: Head of Section, Professor Tejs Vegge, Professor Jan H. Jensen, and Researcher Arghya Bhowmik.

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 appointments will be for two years and be based on the collective agreement with the Confederation of Professional Associations. The allowance will be agreed upon with the relevant union.
The employment is expected to start 1 September 2021, or shortly after that. You can read more about career paths at DTU at

Further information
If you need further information concerning these positions, please contact Prof. Tejs Vegge at teve, or Dr. Arghya Bhowmik at arbh,
Please do not send applications to these e-mail addresses; instead, apply online as described below.
If you are applying from abroad, you may find useful information on working in Denmark and at DTU at DTU Moving to Denmark

We must have your online application by 27 June 2021. Apply online at
You will find the corresponding application after selecting: [Academic], [Postdoc] and [DTU Energy] from the menus under VACANT POSITIONS at the top of the page.
Applications must be submitted as one pdf file containing all materials to be given consideration. To apply, please open the link "Apply online," fill in the online application form, and attach all your materials in English in one pdf file.

The file must include:

All interested candidates irrespective of age, gender, race, disability, religion, or ethnic background are encouraged to apply.

DTU Energy
The Department of Energy Conversion and Storage is focusing on functional materials and their application in sustainable energy technology. Our research areas include fuel cells, electrolysis, solar cells, electromechanical converters, sustainable synthetic fuels, and batteries. The Department, which has more than 200 employees, was founded in 2012. Additional information about the department can be found on

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 UNs 17 Sustainable Development Goals. Hans Christian Ørsted founded DTU in 1829 with a clear vision to develop and create value using science and engineering to benefit society. That vision lives on today. DTU has 12,900 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.

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