PhD Position Computational Modeling and In Silico Design of Dynamic Hydrogenation Catalysis

PhD Position Computational Modeling and In Silico Design of Dynamic Hydrogenation Catalysis

Join us at TU Delft! We’re hiring a PhD to study in silico life and death of molecular hydrogenation catalysts. Start: 2025-2026. #PhD #Catalysis

Job description

We are looking for a motivated PhD candidate with a strong background in chemistry and a keen interest in computational chemistry and catalysis to join the NWO VICI-funded project DYNACAT in the ISE group by prof. dr. Evgeny Pidko, which aims to uncover new principles for improving the durability and efficiency of earth-abundant molecular hydrogenation catalysts. In this position, you will develop a next-generation high-throughput testing platform to combine and automate kinetic and spectroscopic analysis of catalytic reactions under realistic conditions. The position will contribute to the development of operando computational models and automated in silico screening tools that account for catalyst dynamics, deactivation pathways, and condition-dependent reactivity. The candidate will work with advanced quantum chemical methods and/or machine learning techniques to understand catalyst stability and reactivity, explore reaction networks, and construct computational workflows to guide the design of new catalytic systems.

We offer

• A highly interdisciplinary and collaborative research environment
• Access to cutting edge computational tools and supercomputer facilities
• Opportunities to shape and lead the development of new theories in catalysis and reactivity
• An inclusive and dynamic group with strong international and cross-disciplinary connections

This position is part of the Inorganic Systems Engineering (ISE) group at TU Delft, a vibrant and diverse team working on frontier problems in molecular and heterogeneous catalysis through close integration of computation, spectroscopy, and theory. The positions are expected to start in the period October 2025 – 2026.

Job requirements

We seek a candidate who:

• Holds a MSc degree in theoretical or computational chemistry, physical chemistry, or related discipline.
• Has experience with quantum chemical calculations (e.g. DFT) and computational catalysis.
• Is interested in automation, reaction network analysis, or data-driven catalyst design.
• Is enthusiastic about chemistry, reaction mechanisms, and motivated by fundamental scientific questions.
• Is skilled in computational chemistry, physical chemistry and programming.
• Is fluent in English and has good scientific presentation and writing skills.
• Open to working in a team, hand in hand with chemical engineers, organometallic chemists, and data scientists.

TU Delft (Delft University of Technology)

Delft University of Technology is built on strong foundations. As creators of the world-famous Dutch waterworks and pioneers in biotech, TU Delft is a top international university combining science, engineering and design. It delivers world class results in education, research and innovation to address challenges in the areas of energy, climate, mobility, health and digital society. For generations, our engineers have proven to be entrepreneurial problem-solvers, both in business and in a social context.

At TU Delft we embrace diversity as one of our core values and we actively engage to be a university where you feel at home and can flourish. We value different perspectives and qualities. We believe this makes our work more innovative, the TU Delft community more vibrant and the world more just. Together, we imagine, invent and create solutions using technology to have a positive impact on a global scale. That is why we invite you to apply. Your application will receive fair consideration.

Challenge. Change. Impact!

Faculty Applied Sciences

With more than 1,100 employees, including 150 pioneering principal investigators, as well as a population of about 3,600 passionate students, the Faculty of Applied Sciences is an inspiring scientific ecosystem. Focusing on key enabling technologies, such as quantum- and nanotechnology, photonics, biotechnology, synthetic biology and materials for energy storage and conversion, our faculty aims to provide solutions to important problems of the 21st century. To that end, we educate innovative students in broad Bachelor's and specialist Master's programmes with a strong research component. Our scientists conduct ground-breaking fundamental and applied research in the fields of Life and Health Science & Technology, Nanoscience, Chemical Engineering, Radiation Science & Technology, and Engineering Physics. We are also training the next generation of high school teachers.

Conditions of employment

Doctoral candidates will be offered a 4-year period of employment in principle, but in the form of 2 employment contracts. An initial 1.5 year contract with an official go/no go progress assessment within 15 months. Followed by an additional contract for the remaining 2.5 years assuming everything goes well and performance requirements are met.

Salary and benefits are in accordance with the Collective Labour Agreement for Dutch Universities, increasing from € 2901 per month in the first year to € 3707 in the fourth year. As a PhD candidate you will be enrolled in the TU Delft Graduate School. The TU Delft Graduate School provides an inspiring research environment with an excellent team of supervisors, academic staff and a mentor. The Doctoral Education Programme is aimed at developing your transferable, discipline-related and research skills.

The TU Delft offers a customisable compensation package, discounts on health insurance, and a monthly work costs contribution. Flexible work schedules can be arranged.

Additional information
If you would like more information about this vacancy or the selection procedure, please contact Prof. Evgeny Pidko, via E.A.Pidko@tudelft.nl