Postdoc position in Computational chemistry, Physics, or Materials science

    Postdoc position in Computational chemistry, Physics, or Materials science

    Postdoc position in Computational Modeling of Enzymatic Catalysts and Electrochemical Battery Interfaces with QM and QM/MM, in the Section for Atomic Scale Materials Modelling at DTU Energy, Technical University of Denmark

    Deadline to Apply

    June 27, 2021 (23: 59 GMT +1)


    PositionPostdoc position
    No. of Position(s)1
    Research Area– Computational chemistry
    – Physics
    – Materials science 
    SalaryAccording to standard norms
    WorkplaceSection for Atomic Scale Materials Modelling
    DTU Energy
    Technical University of Denmark
    Contract Period2 Years
    Starting dateSep 01, 2021


    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:

    • is innovative and learns new concepts and methods on the fly
    • has good communication skills in English, both written and spoken
    • gets excited for challenging complex projects
    • can work independently within a cross-disciplinary team and take responsibility for the progress and quality of

    Responsibilities/ Job Description

    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.

    How to Apply?

    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.

    Documents Required

    • A letter motivating the application (cover letter)
    • Curriculum vitae
    • BSc/MSc/PhD diploma
    • List of publications indicating scientific highlights
    • List of references (at least two)

    About Research project

    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.

    About Department of Energy Conversion and Storage

    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


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


    Prof. Tejs Vegge

    Dr. Arghya Bhowmik

    Official advertisement

    Postdoc position in Computational Modeling of Enzymatic Catalysts and Electrochemical Battery Interfaces with QM and QM/MM

    Post expires at 8:59am on Monday June 28th, 2021 (GMT+9)

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