项目介绍

2025年3月12日

The Faculty of Science of Leiden University and the Leiden Institute of Chemistry are looking for a PhD student to perform research aimed at advancing the understanding of dissociative chemisorption reactions on metal surfaces. We focus on difficult-to-treat systems that are characterized by a low work function of the metal and/or a high electron affinity of the molecule. Reaction cannot yet be modeled accurately for these systems because charge rearrangement occurs between the molecule and the surface. This leads to failure of standard density functionals, and also to electron-hole-pair excitation in the metal breaking the Born-Oppenheimer approximation. Traditional methods have struggled with these challenges, leading to large discrepancies between theory and experiment [1]. 

With a recently introduced predictive approach [2] we will address one of the two challenges using a “best-of-both-worlds approach” to the electronic structure calculations. We will use accurate but expensive methods from “the first-principles world” (quantum Monte-Carlo) to compute the potential energy surface at a few pivotal geometries. From these computations, we will derive new cheap-to-use functionals from “the density-functional-theory (DFT) world”, which are tailored to describe specific systems, and will allow more efficient calculations of the entire potential surface. The resulting DFT data will be used to generate machine-learned potential energy surfaces that will be used in dynamics calculations comparing with experiments for validation. The PhD student will collaborate with another PhD student who will work in the same group with Jörg Meyer to develop and test a new method for modeling energy dissipation by electron-hole-pair excitation, repairing the shortcomings of the two approaches now in use.  The project will be supervised by Geert-Jan Kroes. 

Our protocol will enable calculations with the accuracy of first principles methods at the computational expense of DFT, and establish a new standard for the computational modeling of a class of dissociative chemisorption reactions that is important to sustainable chemistry and heterogeneous catalysis. 
The PhD student will be embedded in our team of theoretical and computational chemists and physicists in the Theoretical Chemistry group, providing opportunities to learn from each other and for collaboration. The PhD student will be expected to contribute to teaching in the educational programmes organised by the Leiden Institute of Chemistry. 

[1]     Kroes, G.-J. and Meyer, J.; Best-of-both-worlds computational approaches to difficult-to-model dissociation reactions on metal surfaces, Chem. Sci. 2025, 16, 480, DOI: 10.1039/D4SC06004K
[2]     Powell, A. D.; Gerrits, N.; Tchakoua, T.; Somers, M. F.; Busnengo, H. F.; Meyer, J.; Kroes, G. J.; Doblhoff-Dier, K. Best-of-both-worlds predictive approach to dissociative chemisorption on metals.  J. Phys. Chem. Lett. 2024, 15, 307-315, DOI: 10.1021/acs.jpclett.3c02972.
 

Work and profile 
The successful candidate will have an MSc degree (or equivalent) in Chemistry or Physics and be interested in working at the interface of these two disciplines using computer simulations. 
Basic programming skills in Python are essential for this project.
 

Other selection criteria are

• A sound understanding of quantum mechanics and its application to the electronic structure of molecules and solids.
• Good writing skills, demonstrated during the candidate’s BSc and MSc (or equivalent) studies.
• A background in density functional theory and/or quantum Monte-Carlo (calculations) is an advantage.
• A basic understanding of molecular dynamics (MD) and of machine learning (ML)  is also an advantage.

Description of organisation and terms of employment

The position starts on May 1st or at a later date upon mutual agreement. We offer a position for 12 months that upon satisfactory performance will be extended with 36 months. You will be appointed in accordance with the collective labour agreement (CAO) for Dutch Universities. The gross salary ranges from € 2901,- to € 3707,- per month, depending on experience (pay scale P).

Leiden University offers an attractive benefits package with additional holiday (8%) and end-of-year bonuses (8.3 %), training and career development. Our individual choices model gives you some freedom to assemble your own set of terms and conditions. For international spouses we have set up a dual career programme. Candidates from outside the Netherlands may be eligible for a substantial tax break. For more information, see the website.

Faculty
The Faculty of Science at Leiden University is a world-class faculty where staff and students work together in a dynamic international environment. It is a faculty where personal and academic development are top priorities. Our people are committed to expand fundamental knowledge by curiosity and to look beyond the borders of their own discipline; their aim is to benefit science, and to make a contribution to addressing the major societal challenges of the future.

The research carried out at the Faculty of Science is very diverse, ranging from mathematics, information science, astronomy, physics, chemistry and bio-pharmaceutical sciences to biology and environmental sciences. The research activities are organized in eight institutes. These institutes offer eight bachelors’ and twelve master’s programmes. The faculty has grown strongly in recent years and now has more than 2,300 staff and over 5,000 students. We are located at the heart of Leiden’s Bio Science Park, one of Europe’s biggest science parks, where university and business life come together. 

University
Leiden University is one of Europe’s leading international research universities.

Thanks to its committed and inspired employees, the university enjoys a leading role in academic research and education. Leiden also scores very well every year in prominent rankings. This means that, to maintain our position, the bar is set very high. Regardless of the research you will do at our university, you will always be encouraged to broaden your horizons, develop your talents and reach your full potential. Will you become our newest colleague?

Do you have scientific questions about this position? Please contact Professor Geert-Jan Kroes, g.j.kroes@chem.leidenuniv.nl.
For more information about the recruitment process please contact Liesbeth van der Velden, email: veldenevander@lic.leidenuniv.nl  

You can find more information about the faculty of Science at https://www.universiteitleiden.nl/en/science/about-faculty-of-science. For more information about working at Leiden university please visit https://www.universiteitleiden.nl/en/working-at. 

Are you enthusiastic about this vacancy? We are looking forward to getting to know you. You can apply until March 31st using the application button below. Please note that application documents sent directly (to any of the contacts indicated above) will not be considered.