30+ days ago - req16950

Senior Theoretical Computational Chemist/Theoretical Materials Scientist

Research & development

Chemistry & materials science

In a nutshell


Veldhoven, Netherlands


Research & development


8+ years



Job Category

Chemistry & materials science




ASML is a leading manufacturer of lithography equipment. In the latest systems, light, plasma and chemicals interact at surfaces. Optimizing processes requires a profound understanding of surface chemistry, plasma-material interactions and of photon induced processes. Since ASML works at cutting edge technology, a lot of phenomena are very unique and have a first-of-a-kind character.

Job Mission

To strengthen the chemistry and materials science competence, ASML Research is looking for a Senior Theoretical Chemist/ Theoretical Materials Scientist who can add value to the understanding of surface/materials reactions with the operating environment.

Job Description

  • You will work in a multidisciplinary team of Chemists, Physicists, Materials Scientists, Electrical and Mechanical Engineers.
  • You drive the development of fundamental understanding of adsorption and desorption processes on surfaces in ASML machines.
  • You combine theories for calculating phase diagrams, the stability of thin film layer systems, and the room temperature oxidation of metal layers and translate them into equations leading to reliable lifetime prediction of optical components, furthermore, you implement state-of-the-art infrastructure for materials development.
  • Based on high-level problem descriptions you define and model hypotheses on underlying mechanisms and provide fundamental understanding and translate the results into thermodynamic and kinetic equations, and suggest design rules to improve product performance.
  • Your job requires hands-on simulation/modeling of actual systems and problems with required software tools. On the other hand, you have to extend an existing network of commercial and academic partners to a chemistry and materials modeling ecosystem that guarantees the access of ASML to state-of-the-art developments and techniques in the field.


University PhD degree in Theoretical/Computational Chemistry or Materials Science with a focus on DFT, Kinetic Monte Carlo, Molecular Dynamics, and/or Calphad methods. Ability to combine these techniques into multiscale modeling gives you a head start. Ideally, you also have experience with Materials Informatics.


  • Relevant experience of more than 5 years after PhD and broad knowledge of various modeling techniques are essential.
  • Broad experience in computational chemistry and materials science, electronic structure theory and atomistic simulations of materials, classical, semi-classical or quantum molecular dynamics, multiscale physics and continuum models, equation of state and thermodynamics. Ideally you are familiar with the theory of the activated complex/the transition state theory of chemical kinetics and know how to condense your simulations to simple rate equations or models useful for the description of experiments in laboratory equipment and machines.
  • Broad knowledge in materials phase transitions and/or chemical kinetic mechanisms and experience in running large-scale computational physics, chemistry, or materials science codes based on atomistic quantum-chemical approaches and/or molecular dynamics using classical force-fields and/or continuum models.
  • Knowledge of reactive processes on surfaces and materials at low pressures involving contaminants, gas phase species including radicals and ions. Basic knowledge on plasma processes is welcome.
  • Familiarity with modeling heterogenic surface processes like adsorption processes, surface (lattice) structures of adsorbates, surface and sub-surface diffusion.
  • Understanding and modeling of the thermomechanical stability of thin films and materials against external stress factors such as temperature, chemical reactions etc.
  • Knowledge of machine learning/materials informatics is a plus.

Personal skills

  • Open to learning techniques outside of the above mentioned fields in the future.
  • Proactive and autonomous while driving to success in a highly skilled team of experts towards a common goal.
  • Pragmatic attitude with an analytical view.
  • Able to create a vision and have perseverance in realizing it.

Context of the position

The Research Materials Science andChemistry group is part of the Research department of ASML. This group identifies and fills in technological gaps in the future roadmap of lithography and the lithography market. Our focus is on advanced material research and on the interaction of light (13.5 nm) with the gaseous background in our tools and on solid materials. We work in small teams and deliver solutions that can be transferred to Development and Engineering. We work together with external research institutes and universities.

Other information

Keywords: Density Functional Modeling (DFT), Multiscale Modeling, Molecular Dynamics (MD), Kinetic Monte Carlo, Computational Chemistry, Kinetics, Thermodynamics, Materials science, Heterogenic Catalysis, Phase Diagram