Key Info

Basic Information

Prof. Dr. Kai Leonhard
Mechanical Engineering
Excellent Science
Project duration:
01.09.2018 to 31.12.2022
EU contribution:
1.035.430,08 euros


Automatic generation of Chemical Models


The scientific software company SCM, the Center for Molecular Modeling at Ghent University, and the Leonhard group at RWTH Aachen University, who share established collaborations in method development and software implementation as well as in the training of PhD students, propose to develop new concepts and tools to advance the field of complex reaction systems modelling. The automatic derivation of complex chemical models from molecular simulations has the potential to become a very cost-effective tool in the design of industrial chemical reactors. This has driven the enormous progress in the field over the past decades but the exploration of complex reaction networks currently still requires an extensive (and sometimes unfeasible) amount of manual labor. We will surmount these manual bottlenecks by extending established methodologies (ChemTraYzer, ReaxFF and transition state theory) and by addressing their main limitations (scaling towards extended systems, overall reliability and the quantum-mechanical description of anharmonic modes, respectively) with new theoretical models and their corresponding implementations in user-friendly simulation software.


  • Software for Chemistry & Materials B.V., Netherlands (Coordinator)
  • Universiteit Gent, Belgium