2 PhD positions in atomistic modelling and machine learning for interfaces in energy materials (1.0 FTE)

Hours per week: 
38 to 40
Faculty of Science
Department of Chemistry, Debye Institute for Nanomaterials Science, Materials Chemistry and Catalysis
Application deadline: 

Job description

The Materials Chemistry and Catalysis group (MCC) at the Debye Institute for Nanomaterials Science (DINS), Utrecht University, has immediate PhD openings in the area of computational materials science. In these positions, you will apply computational modeling to understand electrochemical energy storage and conversion materials. You will work under the supervision of Assistant Professor Nongnuch Artrith on projects involving the atomistic modeling of surfaces and interfaces with density-functional theory (DFT) and interatomic potentials to understand and predict the properties of electrochemical devices such as batteries and catalysts. You will work in close collaboration with experimental colleagues in the MCC group and at the DINS. A specific focus of the positions will be machine learning-based techniques, including the development of machine-learning potentials with our open-source Atomic Energy Network (ænet) package (http://ann.atomistic.net).

  N. Artrith and A. Urban, Comput. Mater. Sci. 114 (2016) 135-150.
  N. Artrith, A. Urban, and G. Ceder, Phys. Rev. B 96 (2017) 014112.
  N. Artrith, J. Phys. Energy 1 (2019) 032002.
  A.M. Cooper, J. Kästner, A. Urban, and N. Artrith, npj Comput. Mater. 6 (2020) 54.
  T. Morawietz and N. Artrith, J. Comput. Aided Mol. Des. 35 (2021) 557–586.
  A.M. Miksch, T. Morawietz, J. Kästner, A. Urban, and N. Artrith, MLST. 2 (2021) 031001.   
  N. Artrith, K.. Butler, F.X. Coudert, S. Han, O. Isayev, A. Jain, and A. Walsh, Nat. Chem. 13 (2021) 505–508.


Applicants should have:

  • a master degree in chemistry, physics, materials science, or engineering;
  • background knowledge in first-principles electronic structure theory;
  • experience in scientific programming (experience with GPUs is a plus); and
  • excellent command of both written and spoken English.

Additional experience in one or more of the following areas will be considered an asset:

  • experience with periodic DFT calculations, ideally for surfaces and/or interfaces;
  • materials for electrochemical energy storage/conversion;
  • application of machine learning to materials science;
  • automated (high-throughput) calculations.


  • a full-time position for 4 years;
  • a full-time gross salary starting at €2,395 in the first year and increasing to €3,061 in the fourth year (scale P Collective Labour Agreement Dutch Universities (cao));
  • 8% holiday bonus and 8.3% end-of-year bonus;
  • a pension scheme, partially paid parental leave, and flexible employment conditions based on the Collective Labour Agreement Dutch Universities.

In addition to the employment conditions laid down in the cao for Dutch Universities, Utrecht University has a number of its own arrangements. For example, there are agreements on professional development, leave arrangements and sports. We also give you the opportunity to expand your terms of employment via the Employment Conditions Selection Model. This is how we like to encourage you to continue to grow.

More information about working at the Faculty of Science can be found here.

About the organisation

The Materials Chemistry and Catalysis (MCC) group is part of the Debye Institute for Nanomaterials Science and comprises the staff members professor Petra de Jongh, prof. Frank de Groot, dr. Peter Ngene, dr. Jessi van der Hoeven, dr. Nong Artrith and professor Krijn de Jong (em). Next to that our foundation is a team of wonderful technicians, a professional secretariat, and a great team of PhD candidates, postdocs, and MSc and BSc students. The MCC group is both diverse and international and has access to an extensive experimental and computational infrastructure to investigate fundamental and applied research questions related to energy storage and conversion materials.

The Debye Institute for Nanomaterials Science (DINS) unites physicists and chemists working together on nanomaterials for sustainability. This research institute is part of the Faculty of Science in which there are 6 departments to make a fundamental connection with: Biology, Chemistry, Information and Computing Sciences, Mathematics, Pharmaceutical Sciences, and Physics.

Utrecht University is a friendly and ambitious university at the heart of an ancient city. We love to welcome new scientists to our city – a thriving cultural hub that is consistently rated as one of the world’s happiest cities. We are renowned for our innovative interdisciplinary research and our emphasis on inspirational research and excellent education. We are equally well-known for our informal atmosphere and the can-do mentality of our people. This lively and inspiring academic environment attracts professors, researchers, and PhD candidates from all over the globe, making both the University and the Faculty of Science a vibrant international and wonderfully diverse community.

Additional information

If you have any questions that you’d like us to answer, please contact Dr. Nongnuch Artrith (n.artrith@uu.nl).

Do you have a question about the application procedure or the working conditions at Utrecht University? Please send an email to science.recruitment@uu.nl.


Everyone deserves to feel at home at our university. We welcome employees with a wide variety of backgrounds and perspectives. We value diversity in our work environment. Candidates of all genders, ages, races, ethnicities, sexual orientations, and disability statuses are encouraged to apply.

If you have the expertise and the experience to excel in this role, then simply respond via the “Apply now” button!

Please enclose:

  • your letter of motivation;
  • your updated curriculum vitae;
  • copies of your Academic Diplomas (BSc/MSc);
  • list of publications (if any);
  • the names and contact information of 2 references.

If this specific opportunity isn’t for you, but you know someone else who may be interested, please forward this vacancy to them.

Please note: Due to the current situation regarding the Coronavirus (COVID-19) the process of selection and interviews is subject to change. Initial interviews will most likely be conducted online.

Some connections are fundamental – Be one of them

The application deadline is 30 September 2021.