Are you a highly motivated MSc graduate with a strong affinity for machine learning and molecular modeling? The Computational Chemistry group is seeking a curious and ambitious PhD candidate to perform fundamental research on modeling electrode-electrolyte interfaces and electro-chemical reactivity using state-of-the-art machine learning techniques and quantum chemical modeling.

Join us!
Electro-catalysis can be used for sustainable conversion of a wide range of chemical reactions, including the reduction of CO₂ into valuable chemicals, water oxidation into hydrogen fuel, and nitrogen fixation into ammonia. However, current electro-catalyst materials are not yet efficient enough. The Computational Chemistry group develops and applies molecular simulation techniques to unravel complex chemical reaction mechanisms and to help with the design of molecules and materials with desired properties. In this research project, you will combine molecular simulation with machine learning techniques, such as neural network potentials and reinforcement learning to significantly improve our microscopic understanding of several electrode-electrolyte interfaces and unravel their influence on the electro-catalytic conversion of hydrogen evolution and CO2 reduction reactions. This research is part of the large consortium project “Advanced Nano-electrochemistry Institute Of the Netherlands” (ANION) involving computational and experimental groups in several Dutch universities.

What are you going to do

• You will develop a protocol for setting up, training, and applying neural network potential based molecular dynamics simulations for realistic modeling of electrode-electrolyte interfaces;
• You will apply and further develop AI-enhanced sampling methods to simulate and unravel complex activated electrochemical reactions;
• You will improve the integrated models for investigation of electron and proton transfer reactions at catalyst materials;
• You will collaborate with laser spectroscopists in the AMOLF institute and electrochemists at Leiden University as part of the ANION consortium;
• You will help with the interpretation of experimental observations and propose new catalyst materials, working conditions, and experiments to our collaborators;
• You will also work in close collaboration with colleagues in the Computational Chemistry group at HIMS and the AI4Science Laboratory at IvI.

What do you have to offer

• You have a creative, curious and driven nature;
• You have a recent Master’s degree in science, preferably in chemistry, chemical engineering, physics, engineering physics, materials science, computational science, or artificial intelligence with a specialization in natural science;
• You have experience with geometric machine learning and/or molecular simulation is preferred;
• You have good programming skills;
• You have excellent communication skills in oral and written English;
• You have strong initiative and good time management skills.

What we can offer you
We offer a temporary contract for 38 hours per week for the duration of 4 years (the initial contract will be for a period of 18 months and after satisfactory evaluation it will be extended for a total duration of 4 years). The preferred starting date is between February to May 2025. This should lead to a dissertation (PhD thesis). We will draft an educational plan that includes attendance of courses and (international) meetings. We also expect you to assist in teaching undergraduates and master students.
Based on a full-time appointment (38 hours per week) the gross monthly salary will range from € 2.901 to €3.707 (scale P). This does not include 8% holiday allowance and 8,3% year-end allowance.

What else do we offer?
Besides the salary and a vibrant and challenging environment at Science Park we offer you multiple fringe benefits:

• 232 holiday hours per year (based on fulltime) and extra holidays between Christmas and 1 January;
• a complete educational program for PhD students;
• multiple courses on topics such as leadership for academic staff;
• multiple courses on topics such as time management, handling stress and an online learning platform with 100+ different courses;
• 7 weeks birth leave (partner leave) with 100% salary;
• partly paid parental leave;
• a pension at ABP for which UvA pays two third part of the contribution;
• the possibility to follow courses to learn Dutch.

Where will you work
The Faculty of Science has a student body of around 8,000, as well as 1,800 members of staff working in education, research or support services. Researchers and students at the Faculty of Science are fascinated by every aspect of how the world works, be it elementary particles, the birth of the universe or the functioning of the brain.

The Van ‘t Hoff Institute for Molecular Sciences (HIMS) is one of eight institutes of the University of Amsterdam (UvA) Faculty of Science. HIMS performs internationally recognized chemistry and molecular research, curiosity driven as well as application driven. This is done in close cooperation with the chemical, flavor & food, medical and high-tech industries. Research is organized into four themes: Analytical Chemistry, Computational Chemistry, Synthesis & Catalysis and Molecular Photonics.

The Computational Chemistry Group is one of the research groups within the Van 't Hoff Institute for Molecular Sciences at the University of Amsterdam. Our research focuses on the development and application of advanced molecular simulation and multiscale modelling methodology to obtain novel and improved understanding of the behaviour of (bio)materials, and of complex (bio)chemical and physical processes that are of technological and scientific importance.
The mission of the Informatics Institute (IvI) is to perform curiosity-driven and use-inspired fundamental research in Computer Science. The main research themes are Artificial Intelligence, Computational Science and Systems and Network Engineering. Our research involves complex information systems at large, with a focus on collaborative, data driven, computational and intelligent systems, all with a strong interactive component.

Do you have any questions or do you require additional information? Please contact:

• Dr. B. Ensing, associate professor of AI for Chemistry and director of the AI4Science Laboratory
• Tel: +31 (0)20 525 5067

If you feel the profile fits you, and you are interested in the job, we look forward to receiving your application. You can apply online via the button below.

We accept applications until and including 19 January 2025.

Applications should include the following information (all files besides your cv should be submitted in one single pdf file):

• a detailed CV including the months (not just years) when referring to your education and work experience
• a 1-page letter of motivation
• contact details of two academic referees (who will be contacted when shortlisted)