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Research theme Computational Chemistry

Research in this theme focuses on the development and application of advanced molecular simulation and multiscale modelling methodology to obtain novel and improved understanding of the behaviour of (bio)materials, and of complex (bio)chemical and physical processes that are of technological and scientific importance.

In particular, the theme focuses on

  • chemical reactions in complex environments;
  • nanoporous materials;
  • biomolecular conformational change and self-assembly in complex environments;
  • soft matter
  • advanced computational methods and machine learning.

The knowledge gained benefits the design of next-generation materials and processes of technological and industrial importance. Keywords include rare events, first-principles, complexity, multi-scale, large-scale computing and data analysis.

Research group 'Computational Chemistry'

Research group 'Computational Polymer Chemistry'

The Computational Chemistry research at HIMS is part of the Amsterdam Center of Multiscale Modelling (ACMM), a cooperation with the theoretical chemistry group at Vrije Universiteit Amsterdam. Together with the Lorentz Center (Leiden University) the ACMM forms the Dutch node of the Centre EuropĂ©en de Calcul Atomique et MolĂ©culaire (CECAM).