Universiteit Leiden

nl en

Leiden Institute of Chemistry

Theoretical and Computational Chemistry

Inspired and motivated by the chemical challenges associated with the societal energy transition, the Leiden Institute of Chemistry (LIC) aims to reach new fundamental insight into problems from materials science and interface chemistry. In furthering our understanding of the underlying processes, theoretical and computational modelling play a key role.

Specific challenges include, but are not limited to, enhancing our understanding of excited states  (dynamics) in the condensed phase and/or at interfaces, modelling of disordered systems (defects, polycrystalline and amorphous structures etc.) and/or modelling of (non-metallic) surfaces under in operando conditions (electronic structure, dynamics, kinetics, thermodynamics). The Leiden Institute of Chemistry offers excellent opportunities for interactions with experimental groups (e.g. advanced spectroscopy including NMR (BPOC/SSNMR group), electrochemistry, catalysis and surface chemistry (CASC group), and coordination chemistry (MCBIM group) as well as with the theoretical and computational chemistry (THEOR group) group, which can help to tackle the aforementioned challenges.


The LIC aims to hire a theoretical and/or computational chemist within the framework of “Fundamentals of Science”. The position will be embedded in and should strengthen the Energy & Sustainability cluster of our institute. While showing synergy with the existing research at the LIC, the successful candidate will come with expertise in (novel) computational methods, which may include (but are not limited to) machine learning, multi-scale modeling, reaction kinetics, and novel electronic structure and/or dynamics methods. The researcher is expected to develop an independent research line that fits into the local, national and international research landscape. A collaborative mind-set is important to integrate into and further enhance the strengths of the THEOR group and the entire LIC.


The Leiden Institute of Chemistry (LIC) is located in a brand new building and hosts important facilities for computational scientists: the Leiden Institute of Chemistry owns significant computational resources (about 350 compute nodes with about 6800 cores).


The LIC is responsible for the bachelor programmes “Molecular Science & Technology” and “Life Science & Technology” (both jointly with the TU Delft), and for the master programmes “Chemistry” and “Life Science & Technology”. The candidate is expected to develop and teach courses on theoretical and computational chemistry and/or the applications thereof within these programmes.

This website uses cookies.  More information.